argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 98400 ######################## # # NWChemJobId: 5dafa40c49db9884407014b7 # # NWChem Input Generation (tnt_submit5) - The current time is Tue Oct 22 17:51:16 2019 # - adding tag homolumoresubmitjob:47529:homolumoresubmitjob osmiles:CC(Cl)[CH2]:osmiles to input deck. # # - pubchem_synonyms = ['2-CHLOROPROPANE', 'Isopropyl chloride', '75-29-6', 'Propane, 2-chloro-', 'Isopropylchloride', '2-Propyl chloride', 'sec-Propyl chloride', 'Chlorodimethylmethane', 'Narcosop', 'Isoprid', 'UNII-VU39J8AJ2N', 'CCRIS 874', 'HSDB 5204' # # - queue_number = 98400 # - mformula = C3Cl1H6 # - name = /srv/arrows/Projects/Work/homolumo-47529.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients} # - smiles = CC(Cl)[CH2] # - csmiles = CC(Cl)[CH2] # - InChI = InChI=1S/C3H6Cl/c1-3(2)4/h3H,1H2,2H3 # - InChIKey = KKZUMAMOMRDVKA-UHFFFAOYSA-N # - pubchem_cid = 6361 # - pubchem_smiles = CC(C)Cl # - pubchem_iupac = 2-chloropropane # - pubchem_synonym0 = 2-CHLOROPROPANE # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 2 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # H # # # # / # / # / # / # | # / # / H # / # H _______________. # \ # \ # \ # | | # \ | # \ | H # \ | # \ | __ # \ | _/ # | | __/ # \ | __/ # \ | _/ # \____________________\/ # _/| \ # __/ | \ # __/ | \ # _/ | | # __/ | \ # | \ # Cl | \ # | \ # | \ # | # # # H # # H # # # # # title "swnc: cb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2" #machinejob:Shirky #vtag= homolumoresubmitjob:47529:homolumoresubmitjob osmiles:CC(Cl)[CH2]:osmiles echo start dft-pbe-98400 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -1.535865 -0.276502 -0.616518 C -0.020754 -0.294578 -0.590986 Cl 0.552345 1.018521 0.691209 C 0.599057 -1.549855 -0.194153 H 0.090317 -2.211313 0.506738 H 1.639520 -1.755386 -0.437744 H -1.917260 0.727662 -0.835250 H -1.946948 -0.605086 0.346768 H -1.892998 -0.963651 -1.398486 H 0.415183 0.117258 -1.507614 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) Cl library 6-311++G(2d,2p) H library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 2 xc xpbe96 cpbe96 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.635000 1.750000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-pbe-98400.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 21 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-pbe-98400.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 22 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-pbe-98400.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 20 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-pbe-98400.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 21 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 98400 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we17661 program = /home/bylaska/bin/nwchem date = Tue Oct 22 18:03:03 2019 compiled = Sat_Dec_01_20:10:48_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw prefix = dft-pbe-98400. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-98400.db status = startup nproc = 8 time left = -1s Memory information ------------------ heap = 62259200 doubles = 475.0 Mbytes stack = 62259197 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 ---------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.53665298 -0.27403202 -0.61688441 2 C 6.0000 -0.02154198 -0.29210802 -0.59135241 3 Cl 17.0000 0.55155702 1.02099098 0.69084259 4 C 6.0000 0.59826902 -1.54738502 -0.19451941 5 H 1.0000 0.08952902 -2.20884302 0.50637159 6 H 1.0000 1.63873202 -1.75291602 -0.43811041 7 H 1.0000 -1.91804798 0.73013198 -0.83561641 8 H 1.0000 -1.94773598 -0.60261602 0.34640159 9 H 1.0000 -1.89378598 -0.96118102 -1.39885241 10 H 1.0000 0.41439502 0.11972798 -1.50798041 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 154.3031813386 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 10 geometry C -1.53665298 -0.27403202 -0.61688441 C -0.02154198 -0.29210802 -0.59135241 Cl 0.55155702 1.02099098 0.69084259 C 0.59826902 -1.54738502 -0.19451941 H 0.08952902 -2.20884302 0.50637159 H 1.63873202 -1.75291602 -0.43811041 H -1.91804798 0.73013198 -0.83561641 H -1.94773598 -0.60261602 0.34640159 H -1.89378598 -0.96118102 -1.39885241 H 0.41439502 0.11972798 -1.50798041 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.86375 | 1.51543 3 Cl | 2 C | 3.63334 | 1.92268 4 C | 2 C | 2.74977 | 1.45512 5 H | 4 C | 2.05936 | 1.08977 6 H | 4 C | 2.05637 | 1.08818 7 H | 1 C | 2.07151 | 1.09620 8 H | 1 C | 2.07429 | 1.09767 9 H | 1 C | 2.07972 | 1.10054 10 H | 2 C | 2.06997 | 1.09538 ------------------------------------------------------------------------------ number of included internuclear distances: 9 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 7 H | 111.23 2 C | 1 C | 8 H | 110.86 2 C | 1 C | 9 H | 109.21 7 H | 1 C | 8 H | 108.60 7 H | 1 C | 9 H | 108.50 8 H | 1 C | 9 H | 108.37 1 C | 2 C | 3 Cl | 107.52 1 C | 2 C | 4 C | 116.15 1 C | 2 C | 10 H | 112.29 3 Cl | 2 C | 4 C | 106.28 3 Cl | 2 C | 10 H | 100.52 4 C | 2 C | 10 H | 112.52 2 C | 4 C | 5 H | 120.01 2 C | 4 C | 6 H | 120.61 5 H | 4 C | 6 H | 118.40 ------------------------------------------------------------------------------ number of included internuclear angles: 15 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 P 1.02387000E+00 1.000000 10 P 3.81368000E-01 1.000000 11 P 1.09437000E-01 1.000000 12 S 4.83000000E-02 1.000000 13 P 4.83000000E-02 1.000000 14 D 1.50000000E+00 1.000000 15 D 3.75000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p pbe96 is a nonlocal functional; adding pw91lda local functional. unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe formula=C3Cl1H6 charge=0 mult=2 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 6.000 1.635 3 17.000 1.750 4 6.000 1.635 5 1.000 1.172 6 1.000 1.172 7 1.000 1.172 8 1.000 1.172 9 1.000 1.172 10 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.90385306 -0.51784544 -1.16574251 2.096 2 -0.04070843 -0.55200413 -1.11749403 1.635 3 1.04229164 1.92939318 1.30550319 1.750 4 1.13056452 -2.92413369 -0.36758839 1.635 5 0.16918532 -4.17410807 0.95690354 1.172 6 3.09675449 -3.31253097 -0.82790864 1.172 7 -3.62458511 1.37974937 -1.57908606 1.172 8 -3.68068729 -1.13877916 0.65460408 1.172 9 -3.57873657 -1.81636876 -2.64344776 1.172 10 0.78309305 0.22625307 -2.84966978 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 91, 0 ) 0 2 ( 14, 0 ) 0 3 ( 96, 0 ) 0 4 ( 54, 0 ) 0 5 ( 63, 0 ) 0 6 ( 70, 0 ) 0 7 ( 32, 0 ) 0 8 ( 31, 0 ) 0 9 ( 32, 0 ) 0 10 ( 65, 0 ) 0 number of -cosmo- surface points = 548 molecular surface = 107.176 angstrom**2 molecular volume = 59.977 angstrom**3 G(cav/disp) = 1.396 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 10 No. of electrons : 41 Alpha electrons : 21 Beta electrons : 20 Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 184 number of shells: 84 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. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 505 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 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -575.48431036 Non-variational initial energy ------------------------------ Total energy = -577.470511 1-e energy = -1095.471380 2-e energy = 363.697688 HOMO = -0.182920 LUMO = 0.029969 Time after variat. SCF: 1.8 Time prior to 1st pass: 1.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62251128 Stack Space remaining (MW): 62.26 62257316 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -577.7048291197 -7.32D+02 4.64D-03 3.66D-01 11.0 4.13D-03 3.66D-01 d= 0,ls=0.0,diis 2 -577.6171125077 8.77D-02 5.81D-03 2.69D-01 20.1 5.11D-03 2.72D-01 d= 0,ls=0.0,diis 3 -577.6666933277 -4.96D-02 3.16D-03 1.79D-01 29.3 2.47D-03 1.74D-01 d= 0,ls=0.0,diis 4 -577.7696402829 -1.03D-01 3.14D-04 1.02D-03 39.0 2.80D-04 1.16D-03 d= 0,ls=0.0,diis 5 -577.7698234828 -1.83D-04 1.77D-04 7.61D-04 48.3 1.51D-04 6.54D-04 Resetting Diis d= 0,ls=0.0,diis 6 -577.7701458238 -3.22D-04 4.23D-05 3.31D-05 58.0 3.85D-05 3.71D-05 d= 0,ls=0.0,diis 7 -577.7701680147 -2.22D-05 2.71D-05 3.59D-06 67.6 2.28D-05 2.55D-06 d= 0,ls=0.0,diis 8 -577.7701662170 1.80D-06 1.44D-05 6.93D-06 77.3 1.27D-05 7.00D-06 d= 0,ls=0.0,diis 9 -577.7701698782 -3.66D-06 4.50D-06 1.32D-07 87.0 3.97D-06 6.07D-08 d= 0,ls=0.0,diis 10 -577.7701699266 -4.84D-08 2.00D-06 1.92D-08 96.6 2.02D-06 3.38D-08 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248912 Stack Space remaining (MW): 62.26 62257316 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -577.7759169807 -5.75D-03 1.08D-03 7.36D-04 108.9 9.98D-04 7.62D-04 d= 0,ls=0.0,diis 2 -577.7767523259 -8.35D-04 1.84D-04 9.57D-04 121.2 1.68D-04 8.98D-04 d= 0,ls=0.0,diis 3 -577.7772722082 -5.20D-04 5.51D-05 1.09D-04 133.4 5.25D-05 1.10D-04 d= 0,ls=0.0,diis 4 -577.7773123077 -4.01D-05 2.33D-05 1.55D-05 145.7 1.98D-05 1.42D-05 d= 0,ls=0.0,diis 5 -577.7773188282 -6.52D-06 7.88D-06 2.41D-06 158.0 7.51D-06 2.49D-06 d= 0,ls=0.0,diis 6 -577.7773200181 -1.19D-06 2.48D-06 2.12D-07 170.2 1.91D-06 1.91D-07 d= 0,ls=0.0,diis 7 -577.7773201166 -9.85D-08 9.03D-07 2.55D-08 182.5 4.60D-07 2.10D-08 Total DFT energy = -577.777320116566 One electron energy = -1099.594445198608 Coulomb energy = 413.558939071544 Exchange-Corr. energy = -46.329396936249 Nuclear repulsion energy = 154.303181338562 COSMO energy = 0.284401608185 Numeric. integr. density = 40.999988132837 Total iterative time = 180.7s COSMO solvation results ----------------------- gas phase energy = -577.770169926605 sol phase energy = -577.777320116566 (electrostatic) solvation energy = 0.007150189960 ( 4.49 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.006846D+02 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.653563 3 Cl s 59 0.411828 3 Cl s Vector 2 Occ=1.000000D+00 E=-9.956912D+00 MO Center= -2.2D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565879 2 C s 31 0.451155 2 C s 39 0.093179 2 C s 43 -0.037457 2 C s 35 0.026487 2 C s 53 -0.026233 2 C dxx 56 -0.025628 2 C dyy 58 -0.025207 2 C dzz Vector 3 Occ=1.000000D+00 E=-9.913948D+00 MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.565483 4 C s 97 0.451084 4 C s 105 0.068576 4 C s 101 0.037259 4 C s Vector 4 Occ=1.000000D+00 E=-9.889715D+00 MO Center= -1.5D+00, -2.7D-01, -6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565764 1 C s 2 0.451062 1 C s 10 0.070602 1 C s 6 0.035388 1 C s Vector 5 Occ=1.000000D+00 E=-9.177633D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.612448 3 Cl s 61 0.499558 3 Cl s 60 -0.326716 3 Cl s 59 -0.121740 3 Cl s Vector 6 Occ=1.000000D+00 E=-7.003989D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.903178 3 Cl py 67 0.781853 3 Cl pz 65 0.300193 3 Cl px 69 0.243657 3 Cl py 70 0.210927 3 Cl pz 68 0.080989 3 Cl px 72 0.040126 3 Cl py 73 0.034732 3 Cl pz Vector 7 Occ=1.000000D+00 E=-6.993655D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.764099 3 Cl px 66 -0.765054 3 Cl py 67 0.590408 3 Cl pz 68 0.206074 3 Cl px 69 -0.206329 3 Cl py 70 0.159231 3 Cl pz 71 0.033683 3 Cl px 72 -0.033733 3 Cl py 73 0.026025 3 Cl pz Vector 8 Occ=1.000000D+00 E=-6.993125D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.918564 3 Cl px 67 -0.746750 3 Cl pz 66 0.341138 3 Cl py 68 0.247729 3 Cl px 70 -0.201391 3 Cl pz 69 0.092003 3 Cl py 71 0.040470 3 Cl px 73 -0.032908 3 Cl pz Vector 9 Occ=1.000000D+00 E=-7.859478D-01 MO Center= 1.8D-01, 2.0D-01, 4.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.487525 3 Cl s 35 0.305061 2 C s 62 -0.273022 3 Cl s 64 0.190656 3 Cl s 101 0.159977 4 C s 61 -0.151162 3 Cl s 6 0.134059 1 C s 31 -0.102591 2 C s 80 0.075848 3 Cl s 60 0.073926 3 Cl s Vector 10 Occ=1.000000D+00 E=-6.983743D-01 MO Center= 2.5D-02, 4.6D-02, 2.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.511443 3 Cl s 62 -0.284519 3 Cl s 64 0.226499 3 Cl s 101 -0.214276 4 C s 6 -0.211331 1 C s 35 -0.207861 2 C s 61 -0.157001 3 Cl s 43 0.110703 2 C s 109 -0.091904 4 C s 39 -0.085846 2 C s Vector 11 Occ=1.000000D+00 E=-6.340424D-01 MO Center= -5.2D-01, -7.7D-01, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -0.338984 4 C s 6 0.335698 1 C s 2 -0.120425 1 C s 10 0.121018 1 C s 97 0.116353 4 C s 105 -0.112259 4 C s 36 -0.105300 2 C px 1 -0.081720 1 C s 146 0.081281 7 H s 96 0.078627 4 C s Vector 12 Occ=1.000000D+00 E=-5.280563D-01 MO Center= -6.1D-02, -6.1D-01, -3.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.324223 2 C s 101 -0.224160 4 C s 6 -0.159588 1 C s 63 -0.143265 3 Cl s 176 0.129098 10 H s 64 -0.109167 3 Cl s 175 0.104517 10 H s 126 -0.103463 5 H s 31 -0.102277 2 C s 103 0.092775 4 C py Vector 13 Occ=1.000000D+00 E=-4.357678D-01 MO Center= 1.5D-02, -6.9D-01, -5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -0.173647 4 C px 38 0.159699 2 C pz 136 -0.151279 6 H s 43 -0.144559 2 C s 98 -0.122822 4 C px 176 -0.118945 10 H s 34 0.109040 2 C pz 135 -0.109199 6 H s 9 0.104363 1 C pz 146 -0.099686 7 H s Vector 14 Occ=1.000000D+00 E=-4.086195D-01 MO Center= -4.2D-01, -1.1D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.165769 2 C py 76 -0.165078 3 Cl pz 75 -0.163420 3 Cl py 8 0.157095 1 C py 64 -0.150939 3 Cl s 166 -0.137423 9 H s 74 -0.118989 3 Cl px 4 0.110652 1 C py 33 0.107482 2 C py 38 0.105387 2 C pz Vector 15 Occ=1.000000D+00 E=-3.929874D-01 MO Center= -2.9D-01, -8.4D-01, -1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.189202 4 C py 36 0.171296 2 C px 126 -0.159145 5 H s 7 -0.152982 1 C px 156 0.131024 8 H s 99 0.129768 4 C py 75 -0.120963 3 Cl py 125 -0.116070 5 H s 32 0.114316 2 C px 107 0.106954 4 C py Vector 16 Occ=1.000000D+00 E=-3.469662D-01 MO Center= -3.2D-01, -5.3D-01, -2.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.174807 3 Cl py 76 0.154981 3 Cl pz 9 0.152523 1 C pz 166 -0.141974 9 H s 36 -0.137857 2 C px 7 0.135312 1 C px 104 -0.132590 4 C pz 102 0.114644 4 C px 136 0.113449 6 H s 66 -0.111520 3 Cl py Vector 17 Occ=1.000000D+00 E=-3.364795D-01 MO Center= -9.8D-01, -1.5D-01, -4.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.217993 1 C py 146 0.203461 7 H s 76 0.168231 3 Cl pz 4 0.155992 1 C py 43 -0.155081 2 C s 12 0.152202 1 C py 145 0.144031 7 H s 37 -0.138601 2 C py 156 -0.131327 8 H s 103 0.123218 4 C py Vector 18 Occ=1.000000D+00 E=-3.290757D-01 MO Center= -4.4D-01, -4.1D-01, -3.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.193592 3 Cl py 43 0.179478 2 C s 9 0.153326 1 C pz 156 0.141607 8 H s 102 -0.138796 4 C px 36 0.122882 2 C px 38 -0.122415 2 C pz 66 -0.122610 3 Cl py 166 -0.122309 9 H s 7 -0.119456 1 C px Vector 19 Occ=1.000000D+00 E=-2.785301D-01 MO Center= 4.3D-01, 7.5D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.374075 3 Cl px 75 -0.264230 3 Cl py 76 0.257907 3 Cl pz 77 0.253955 3 Cl px 65 -0.231982 3 Cl px 78 -0.190550 3 Cl py 71 0.172938 3 Cl px 79 0.169572 3 Cl pz 66 0.163009 3 Cl py 67 -0.160763 3 Cl pz Vector 20 Occ=1.000000D+00 E=-2.714754D-01 MO Center= 4.2D-01, 8.1D-01, 4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.364498 3 Cl px 76 -0.337833 3 Cl pz 77 0.255940 3 Cl px 79 -0.235222 3 Cl pz 65 -0.225973 3 Cl px 67 0.208677 3 Cl pz 75 0.171953 3 Cl py 71 0.168819 3 Cl px 73 -0.155677 3 Cl pz 78 0.120315 3 Cl py Vector 21 Occ=1.000000D+00 E=-2.012902D-01 MO Center= 5.3D-01, -9.9D-01, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.308030 4 C pz 108 0.307420 4 C pz 75 0.269337 3 Cl py 43 0.205819 2 C s 78 0.202659 3 Cl py 107 0.198342 4 C py 100 0.195138 4 C pz 103 0.189310 4 C py 80 -0.180784 3 Cl s 66 -0.164687 3 Cl py Vector 22 Occ=0.000000D+00 E=-3.652624D-02 MO Center= 2.4D-01, 2.1D-01, 7.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.544037 2 C s 80 -1.624945 3 Cl s 46 0.699435 2 C pz 45 0.605519 2 C py 39 0.498493 2 C s 83 0.494147 3 Cl pz 82 0.458743 3 Cl py 41 0.345959 2 C py 168 0.334728 9 H s 109 -0.328395 4 C s Vector 23 Occ=0.000000D+00 E=-1.532283D-02 MO Center= -5.5D-01, -4.9D-01, -8.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.396193 1 C s 178 -1.017708 10 H s 168 -0.945383 9 H s 148 -0.762743 7 H s 109 0.736913 4 C s 138 -0.699175 6 H s 44 0.681390 2 C px 158 -0.634084 8 H s 128 -0.606042 5 H s 46 -0.563127 2 C pz Vector 24 Occ=0.000000D+00 E= 8.052180D-03 MO Center= -5.1D-01, -5.7D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.327227 1 C s 43 -3.307360 2 C s 178 2.330009 10 H s 158 -1.553279 8 H s 138 1.067155 6 H s 128 -0.841401 5 H s 46 0.822217 2 C pz 148 -0.699307 7 H s 110 -0.507403 4 C px 45 -0.493119 2 C py Vector 25 Occ=0.000000D+00 E= 9.579694D-03 MO Center= 1.1D-01, -1.3D+00, -2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.785471 1 C s 138 1.711789 6 H s 109 -1.668086 4 C s 128 1.567440 5 H s 148 -1.424325 7 H s 178 -1.181057 10 H s 46 -0.792010 2 C pz 43 -0.539911 2 C s 110 -0.520599 4 C px 80 0.510590 3 Cl s Vector 26 Occ=0.000000D+00 E= 2.094890D-02 MO Center= -7.2D-01, -9.8D-03, -4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.114074 1 C s 168 -2.339481 9 H s 43 -2.074543 2 C s 44 1.294238 2 C px 148 1.215565 7 H s 109 0.902021 4 C s 15 0.842409 1 C px 158 0.778729 8 H s 82 0.629645 3 Cl py 16 -0.622500 1 C py Vector 27 Occ=0.000000D+00 E= 3.658568D-02 MO Center= -3.5D-01, -6.0D-01, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.500166 2 C s 109 -4.289921 4 C s 14 -3.732219 1 C s 138 3.272270 6 H s 178 -2.641552 10 H s 148 2.503721 7 H s 128 -2.018030 5 H s 112 1.382569 4 C pz 46 -1.365269 2 C pz 15 -1.274065 1 C px Vector 28 Occ=0.000000D+00 E= 4.483964D-02 MO Center= -6.2D-01, -6.9D-01, 7.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.192579 5 H s 138 -3.412607 6 H s 148 3.391315 7 H s 109 -3.050914 4 C s 43 2.928049 2 C s 110 2.847888 4 C px 158 -2.479214 8 H s 16 -2.116343 1 C py 168 -2.008145 9 H s 44 -1.720533 2 C px Vector 29 Occ=0.000000D+00 E= 4.986241D-02 MO Center= -4.2D-01, -4.4D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 5.777633 4 C s 43 -4.503087 2 C s 168 3.834289 9 H s 158 -3.645028 8 H s 178 -2.785623 10 H s 14 2.458745 1 C s 17 2.359507 1 C pz 46 -2.262925 2 C pz 45 1.827045 2 C py 111 1.146711 4 C py Vector 30 Occ=0.000000D+00 E= 6.365387D-02 MO Center= -4.4D-01, -1.1D-01, 3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.265615 2 C s 14 -6.922146 1 C s 44 -4.024191 2 C px 15 -2.791428 1 C px 80 -2.386701 3 Cl s 128 2.179104 5 H s 46 1.799006 2 C pz 178 1.778025 10 H s 110 1.412034 4 C px 45 1.280507 2 C py Vector 31 Occ=0.000000D+00 E= 6.968389D-02 MO Center= -1.9D-01, -4.9D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.667179 2 C s 14 -7.863321 1 C s 109 -5.818653 4 C s 45 -2.905690 2 C py 44 -2.683325 2 C px 178 2.220162 10 H s 15 -1.707738 1 C px 158 1.646862 8 H s 110 1.587557 4 C px 16 1.451702 1 C py Vector 32 Occ=0.000000D+00 E= 7.956036D-02 MO Center= 3.9D-01, 3.4D-01, -5.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.147623 2 C s 14 -10.856963 1 C s 109 -10.820606 4 C s 46 4.210750 2 C pz 45 -3.853534 2 C py 178 3.423343 10 H s 15 -3.276384 1 C px 111 -2.983999 4 C py 110 2.929849 4 C px 44 -2.763708 2 C px Vector 33 Occ=0.000000D+00 E= 9.212151D-02 MO Center= 3.1D-02, -3.9D-01, -8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.062472 4 C s 14 -5.096259 1 C s 44 -4.876550 2 C px 45 4.457433 2 C py 43 -4.306815 2 C s 128 -2.158102 5 H s 158 1.906079 8 H s 138 1.839380 6 H s 168 -1.400362 9 H s 111 1.342503 4 C py Vector 34 Occ=0.000000D+00 E= 1.024537D-01 MO Center= -3.5D-03, -5.6D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.989740 4 C s 14 -8.918830 1 C s 44 -4.795938 2 C px 45 4.453197 2 C py 43 -3.829274 2 C s 15 -3.244528 1 C px 46 -2.497198 2 C pz 111 2.457173 4 C py 112 -2.344721 4 C pz 148 2.004976 7 H s Vector 35 Occ=0.000000D+00 E= 1.031645D-01 MO Center= -4.4D-01, 4.3D-01, 3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -11.669747 2 C s 14 11.557981 1 C s 80 5.746676 3 Cl s 45 -5.133297 2 C py 15 2.781391 1 C px 109 -2.262830 4 C s 16 2.227451 1 C py 83 -2.223464 3 Cl pz 46 -1.809659 2 C pz 138 -1.376832 6 H s Vector 36 Occ=0.000000D+00 E= 1.049081D-01 MO Center= -4.3D-02, 2.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -6.722675 4 C s 43 6.458602 2 C s 80 -5.328307 3 Cl s 46 4.969586 2 C pz 17 -2.640514 1 C pz 82 1.745044 3 Cl py 158 1.624999 8 H s 112 -1.515420 4 C pz 45 -1.461886 2 C py 105 -1.464885 4 C s Vector 37 Occ=0.000000D+00 E= 1.135757D-01 MO Center= -3.0D-01, -2.2D-01, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.846964 2 C s 14 9.936145 1 C s 80 -3.931115 3 Cl s 109 -2.935489 4 C s 138 -2.874419 6 H s 148 -2.636145 7 H s 44 2.598078 2 C px 168 -2.472365 9 H s 105 -2.265956 4 C s 178 -1.898261 10 H s Vector 38 Occ=0.000000D+00 E= 1.142763D-01 MO Center= 4.1D-01, -8.2D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 19.066896 4 C s 43 -16.296085 2 C s 44 -7.990893 2 C px 14 -7.856113 1 C s 111 6.730719 4 C py 80 4.759499 3 Cl s 46 -4.558852 2 C pz 15 -2.949634 1 C px 128 2.168866 5 H s 158 -2.121352 8 H s Vector 39 Occ=0.000000D+00 E= 1.268127D-01 MO Center= -5.2D-01, -7.5D-01, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.396682 1 C s 43 -14.215702 2 C s 178 4.996397 10 H s 128 -4.177389 5 H s 44 3.469612 2 C px 158 -3.472229 8 H s 109 3.004559 4 C s 110 -2.146109 4 C px 111 -1.655386 4 C py 112 1.546638 4 C pz Vector 40 Occ=0.000000D+00 E= 1.296579D-01 MO Center= 3.6D-02, -1.6D+00, 9.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.965175 5 H s 138 4.613465 6 H s 15 -4.171607 1 C px 158 -3.751871 8 H s 111 3.724997 4 C py 44 -3.547899 2 C px 148 -3.385360 7 H s 110 -2.834123 4 C px 14 -2.401582 1 C s 16 2.041773 1 C py Vector 41 Occ=0.000000D+00 E= 1.351242D-01 MO Center= -2.9D-01, -7.4D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.278320 1 C s 43 -12.911940 2 C s 109 -7.864499 4 C s 44 7.189429 2 C px 15 6.228360 1 C px 46 -5.280921 2 C pz 17 3.313141 1 C pz 105 3.040350 4 C s 178 -3.040843 10 H s 148 2.334674 7 H s Vector 42 Occ=0.000000D+00 E= 1.434456D-01 MO Center= 4.6D-02, -1.2D+00, -5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.935777 2 C s 14 -9.980952 1 C s 109 -9.123902 4 C s 138 7.648112 6 H s 128 -6.926798 5 H s 178 -5.653515 10 H s 110 -5.385334 4 C px 112 5.034434 4 C pz 46 -3.801747 2 C pz 111 -3.587148 4 C py Vector 43 Occ=0.000000D+00 E= 1.503536D-01 MO Center= -1.4D+00, -5.0D-01, -1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 13.146094 4 C s 43 -7.122970 2 C s 110 -6.860027 4 C px 168 6.848212 9 H s 148 -6.001128 7 H s 46 -5.528314 2 C pz 138 5.440205 6 H s 16 5.350882 1 C py 14 -5.107536 1 C s 128 -4.838668 5 H s Vector 44 Occ=0.000000D+00 E= 1.546712D-01 MO Center= -1.2D+00, -2.8D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 41.634144 2 C s 14 -21.442774 1 C s 109 -17.643647 4 C s 80 -7.750223 3 Cl s 158 -6.605476 8 H s 44 -6.556154 2 C px 17 4.964930 1 C pz 168 4.674894 9 H s 148 4.519681 7 H s 110 4.109041 4 C px Vector 45 Occ=0.000000D+00 E= 1.669245D-01 MO Center= -8.8D-01, -4.8D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -11.502315 4 C s 43 10.726684 2 C s 14 -6.505027 1 C s 45 -4.479553 2 C py 46 4.313089 2 C pz 178 4.244051 10 H s 158 3.234411 8 H s 111 -2.887785 4 C py 128 -2.305938 5 H s 138 1.846147 6 H s Vector 46 Occ=0.000000D+00 E= 1.817843D-01 MO Center= -4.7D-01, -6.5D-01, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.288474 1 C s 43 -13.183261 2 C s 44 10.197340 2 C px 109 -7.415373 4 C s 45 -5.465872 2 C py 15 5.141635 1 C px 80 4.118954 3 Cl s 112 3.408943 4 C pz 128 -2.983585 5 H s 111 -2.936735 4 C py Vector 47 Occ=0.000000D+00 E= 1.960345D-01 MO Center= -6.6D-01, -7.1D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 42.369872 2 C s 109 -22.269834 4 C s 14 -17.179037 1 C s 110 8.480775 4 C px 46 7.114936 2 C pz 45 -6.000442 2 C py 44 -5.328516 2 C px 138 -5.155465 6 H s 111 -4.541797 4 C py 15 -4.337798 1 C px Vector 48 Occ=0.000000D+00 E= 2.127815D-01 MO Center= 3.7D-01, -9.5D-02, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 20.861213 4 C s 80 -18.712339 3 Cl s 45 9.064507 2 C py 46 5.380701 2 C pz 82 4.326686 3 Cl py 43 -3.945695 2 C s 83 3.856845 3 Cl pz 168 3.814864 9 H s 14 3.456642 1 C s 64 3.361007 3 Cl s Vector 49 Occ=0.000000D+00 E= 2.345357D-01 MO Center= 2.0D-01, -6.4D-01, -2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.594680 2 C s 109 -15.848467 4 C s 44 7.292134 2 C px 111 -5.820569 4 C py 45 -5.040537 2 C py 128 -4.165195 5 H s 112 4.134879 4 C pz 80 -3.752703 3 Cl s 16 2.935183 1 C py 177 -2.637491 10 H s Vector 50 Occ=0.000000D+00 E= 2.528232D-01 MO Center= -5.8D-01, -8.1D-02, -7.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.889406 2 C s 14 -23.180687 1 C s 109 -9.156385 4 C s 10 -7.994145 1 C s 39 7.378334 2 C s 178 -5.552621 10 H s 177 -3.843014 10 H s 148 3.413453 7 H s 105 -3.317629 4 C s 157 3.227977 8 H s Vector 51 Occ=0.000000D+00 E= 2.570949D-01 MO Center= 1.0D-02, -9.0D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 13.369321 4 C s 110 -9.494149 4 C px 14 -8.223652 1 C s 46 -6.805646 2 C pz 138 6.062716 6 H s 43 -5.011105 2 C s 45 4.274092 2 C py 15 -4.216117 1 C px 137 3.792366 6 H s 16 3.512478 1 C py Vector 52 Occ=0.000000D+00 E= 2.969847D-01 MO Center= -6.1D-01, -2.3D-01, -6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 46.109680 2 C s 109 -19.294342 4 C s 80 -17.036407 3 Cl s 46 6.666595 2 C pz 14 5.098332 1 C s 157 -4.958843 8 H s 177 -4.967010 10 H s 111 -4.165705 4 C py 110 3.431812 4 C px 167 -3.392850 9 H s Vector 53 Occ=0.000000D+00 E= 3.502437D-01 MO Center= -1.9D-01, 2.3D-01, 9.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.931121 2 C s 109 -6.642765 4 C s 10 -6.398810 1 C s 14 -5.215507 1 C s 80 -4.340868 3 Cl s 44 -4.106991 2 C px 110 4.106798 4 C px 46 3.720642 2 C pz 105 2.564949 4 C s 128 2.430300 5 H s Vector 54 Occ=0.000000D+00 E= 3.520291D-01 MO Center= 3.6D-01, 2.6D-01, 2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.148689 2 C s 105 -6.529550 4 C s 80 -3.680130 3 Cl s 101 2.250138 4 C s 46 2.071608 2 C pz 82 2.075606 3 Cl py 167 -1.884303 9 H s 107 -1.849133 4 C py 119 1.362153 4 C dxx 64 1.259188 3 Cl s Vector 55 Occ=0.000000D+00 E= 3.717658D-01 MO Center= 5.4D-01, 9.4D-01, 8.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.028624 2 C s 109 -7.517803 4 C s 39 -5.509694 2 C s 14 -4.449888 1 C s 64 3.471168 3 Cl s 46 -3.038524 2 C pz 178 -2.803634 10 H s 44 2.291807 2 C px 105 2.265663 4 C s 138 2.191908 6 H s Vector 56 Occ=0.000000D+00 E= 3.941811D-01 MO Center= -2.0D-01, -3.8D-01, -6.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 16.824756 4 C s 43 -13.102445 2 C s 45 4.387563 2 C py 46 -3.626412 2 C pz 110 -3.374838 4 C px 10 3.206938 1 C s 157 2.781379 8 H s 158 2.422570 8 H s 178 -2.297779 10 H s 128 -2.188640 5 H s Vector 57 Occ=0.000000D+00 E= 4.006621D-01 MO Center= -1.4D-01, -1.2D-01, -3.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.596156 2 C s 14 -8.399673 1 C s 10 7.652401 1 C s 39 -6.061745 2 C s 44 -3.957392 2 C px 80 -2.911401 3 Cl s 128 2.678398 5 H s 46 2.647778 2 C pz 15 -2.473776 1 C px 110 2.424995 4 C px Vector 58 Occ=0.000000D+00 E= 4.055617D-01 MO Center= -5.0D-01, -2.3D-02, -7.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.549321 1 C s 109 5.033104 4 C s 128 3.541191 5 H s 138 -3.528003 6 H s 43 -3.242075 2 C s 110 3.104179 4 C px 147 -2.655379 7 H s 158 -2.615620 8 H s 45 2.358028 2 C py 17 2.344555 1 C pz Vector 59 Occ=0.000000D+00 E= 4.213397D-01 MO Center= -2.4D-01, 2.3D-01, 4.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.682943 1 C s 109 -6.864195 4 C s 105 4.796249 4 C s 44 4.611166 2 C px 10 -3.166916 1 C s 15 1.950683 1 C px 80 -1.875436 3 Cl s 41 1.626309 2 C py 147 -1.634067 7 H s 39 -1.590702 2 C s Vector 60 Occ=0.000000D+00 E= 4.272443D-01 MO Center= 5.9D-02, 5.3D-01, 1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.738847 2 C s 14 4.429950 1 C s 105 -3.486530 4 C s 44 2.405060 2 C px 10 -2.280233 1 C s 80 -2.231424 3 Cl s 177 -1.747601 10 H s 138 -1.621419 6 H s 178 -1.539155 10 H s 78 1.443614 3 Cl py Vector 61 Occ=0.000000D+00 E= 4.359067D-01 MO Center= 4.0D-01, 7.7D-02, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.913220 2 C s 14 -11.915879 1 C s 109 -8.696157 4 C s 80 -5.506889 3 Cl s 46 4.397613 2 C pz 44 -3.802884 2 C px 105 -3.202231 4 C s 15 -2.538330 1 C px 178 2.076433 10 H s 45 -1.913634 2 C py Vector 62 Occ=0.000000D+00 E= 4.459077D-01 MO Center= 1.2D-01, -6.4D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.550414 2 C s 109 -7.838593 4 C s 46 4.641553 2 C pz 39 -4.556837 2 C s 80 -4.397734 3 Cl s 111 -3.513613 4 C py 45 -3.272189 2 C py 64 -3.028931 3 Cl s 127 -2.254224 5 H s 110 1.955350 4 C px Vector 63 Occ=0.000000D+00 E= 4.532694D-01 MO Center= -3.9D-01, -2.4D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.427901 2 C s 46 -4.594457 2 C pz 39 4.561295 2 C s 14 -4.491381 1 C s 178 -4.345243 10 H s 109 4.226584 4 C s 105 -3.905947 4 C s 10 -3.876604 1 C s 177 -3.435964 10 H s 80 -3.105470 3 Cl s Vector 64 Occ=0.000000D+00 E= 4.788041D-01 MO Center= 2.9D-01, -1.2D+00, -6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.435777 1 C s 46 4.257091 2 C pz 105 -4.204501 4 C s 43 3.916496 2 C s 80 -3.728430 3 Cl s 138 -3.687923 6 H s 110 3.089581 4 C px 39 -3.054490 2 C s 109 2.780113 4 C s 178 2.378733 10 H s Vector 65 Occ=0.000000D+00 E= 4.911425D-01 MO Center= -3.8D-01, -3.4D-01, -4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.161629 2 C s 10 -5.051511 1 C s 43 3.414521 2 C s 16 -3.019879 1 C py 80 -2.727673 3 Cl s 35 -2.651071 2 C s 110 2.591213 4 C px 148 2.377509 7 H s 177 -2.222584 10 H s 158 -2.008005 8 H s Vector 66 Occ=0.000000D+00 E= 5.008502D-01 MO Center= -3.7D-01, -9.2D-01, -2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.466134 4 C s 10 7.206846 1 C s 80 -5.193306 3 Cl s 39 -4.539242 2 C s 64 3.670482 3 Cl s 127 -2.524136 5 H s 101 -2.399994 4 C s 168 2.363446 9 H s 43 2.308108 2 C s 6 -2.011756 1 C s Vector 67 Occ=0.000000D+00 E= 5.140126D-01 MO Center= 4.3D-01, -9.4D-01, 1.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.279770 2 C s 14 -10.962592 1 C s 39 -7.177726 2 C s 105 -5.282280 4 C s 10 3.319283 1 C s 44 -2.621432 2 C px 80 -2.395013 3 Cl s 101 2.028783 4 C s 15 -2.004895 1 C px 35 1.896462 2 C s Vector 68 Occ=0.000000D+00 E= 5.223805D-01 MO Center= -9.5D-01, -6.3D-01, -8.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.840261 2 C s 10 -6.908544 1 C s 14 -3.687910 1 C s 80 -3.331021 3 Cl s 105 3.007028 4 C s 13 2.942664 1 C pz 167 2.628006 9 H s 147 2.477872 7 H s 158 2.309802 8 H s 6 2.239307 1 C s Vector 69 Occ=0.000000D+00 E= 5.284495D-01 MO Center= -8.1D-01, 5.5D-03, -7.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.939351 1 C s 39 -4.360331 2 C s 43 -4.316270 2 C s 105 3.238625 4 C s 148 3.103615 7 H s 177 2.766502 10 H s 147 -1.998637 7 H s 178 -1.951011 10 H s 15 1.836859 1 C px 11 -1.801138 1 C px Vector 70 Occ=0.000000D+00 E= 5.360804D-01 MO Center= 1.5D-01, -5.3D-01, -2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.111930 1 C s 80 -5.154968 3 Cl s 44 4.198412 2 C px 105 3.618593 4 C s 43 3.099322 2 C s 137 -2.604417 6 H s 46 2.085375 2 C pz 15 2.035776 1 C px 109 -1.908775 4 C s 40 -1.862503 2 C px Vector 71 Occ=0.000000D+00 E= 5.419602D-01 MO Center= -7.9D-01, -2.8D-02, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.541758 2 C s 109 -11.748491 4 C s 64 -5.138702 3 Cl s 14 -4.760081 1 C s 105 -3.778341 4 C s 110 3.601377 4 C px 39 3.239243 2 C s 167 -3.116584 9 H s 45 -2.893845 2 C py 147 2.678300 7 H s Vector 72 Occ=0.000000D+00 E= 5.485760D-01 MO Center= -1.1D+00, -9.2D-01, 3.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -6.235997 2 C s 14 6.010697 1 C s 39 5.596662 2 C s 80 -3.860825 3 Cl s 109 3.832295 4 C s 10 3.749662 1 C s 15 3.472617 1 C px 44 3.255908 2 C px 64 3.131603 3 Cl s 157 -3.083797 8 H s Vector 73 Occ=0.000000D+00 E= 5.599697D-01 MO Center= -2.3D-01, -3.5D-01, -7.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.821363 2 C s 14 -17.090582 1 C s 39 11.896592 2 C s 109 -11.123281 4 C s 10 -6.073912 1 C s 177 -6.096221 10 H s 80 -4.411540 3 Cl s 105 -3.834199 4 C s 64 -3.629855 3 Cl s 11 -2.704938 1 C px Vector 74 Occ=0.000000D+00 E= 5.878566D-01 MO Center= -4.6D-01, -4.0D-01, -2.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.315409 2 C s 109 -13.879542 4 C s 10 8.158842 1 C s 64 -5.506715 3 Cl s 157 -4.464614 8 H s 14 4.209537 1 C s 45 -3.896970 2 C py 110 3.678193 4 C px 39 -3.320412 2 C s 167 -2.851101 9 H s Vector 75 Occ=0.000000D+00 E= 5.909449D-01 MO Center= 3.9D-01, -1.2D+00, -3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.033221 1 C s 39 5.100665 2 C s 44 5.024296 2 C px 137 4.414787 6 H s 110 -4.334807 4 C px 46 -4.083387 2 C pz 109 -4.075109 4 C s 177 -4.014169 10 H s 127 -3.940351 5 H s 112 3.143696 4 C pz Vector 76 Occ=0.000000D+00 E= 6.164908D-01 MO Center= -2.3D-01, -3.3D-01, -3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.176884 2 C s 80 -11.879532 3 Cl s 105 -8.264974 4 C s 39 7.181790 2 C s 10 6.340516 1 C s 157 -4.293749 8 H s 46 4.186562 2 C pz 107 -3.877666 4 C py 45 3.804569 2 C py 147 -3.459707 7 H s Vector 77 Occ=0.000000D+00 E= 6.524348D-01 MO Center= 3.9D-02, -6.2D-01, -3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.497253 2 C s 109 -16.751646 4 C s 39 -12.559926 2 C s 105 8.958134 4 C s 80 -5.051214 3 Cl s 14 4.379412 1 C s 111 -4.133374 4 C py 46 4.064522 2 C pz 110 3.976813 4 C px 35 3.866709 2 C s Vector 78 Occ=0.000000D+00 E= 6.691422D-01 MO Center= -4.8D-01, -5.3D-01, -5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.906950 2 C s 39 -13.652457 2 C s 10 10.802973 1 C s 14 -10.682449 1 C s 109 -9.127884 4 C s 40 4.320641 2 C px 35 3.531041 2 C s 44 -3.395165 2 C px 11 2.947035 1 C px 105 2.587357 4 C s Vector 79 Occ=0.000000D+00 E= 7.097244D-01 MO Center= -2.3D-01, 2.9D-02, -2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.927262 2 C s 39 -12.272941 2 C s 14 -12.011956 1 C s 10 7.176476 1 C s 105 4.598835 4 C s 109 -4.246542 4 C s 35 3.357296 2 C s 11 2.584561 1 C px 15 -2.547582 1 C px 58 1.981778 2 C dzz Vector 80 Occ=0.000000D+00 E= 7.354077D-01 MO Center= -1.6D-01, -5.9D-01, -5.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.622936 4 C s 109 -3.224154 4 C s 14 -2.871508 1 C s 39 -2.574366 2 C s 80 2.509744 3 Cl s 106 2.203786 4 C px 40 -1.892492 2 C px 64 -1.895033 3 Cl s 12 -1.805613 1 C py 136 -1.756230 6 H s Vector 81 Occ=0.000000D+00 E= 7.533333D-01 MO Center= -2.5D-01, -2.3D-01, -9.0D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -4.786450 1 C s 10 4.425468 1 C s 80 2.653977 3 Cl s 39 -1.759614 2 C s 6 -1.663684 1 C s 64 -1.558384 3 Cl s 46 -1.424686 2 C pz 110 -1.386440 4 C px 105 -1.274133 4 C s 43 -1.199714 2 C s Vector 82 Occ=0.000000D+00 E= 7.637924D-01 MO Center= 1.6D-01, 2.2D-01, 9.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.123476 2 C s 39 -12.392712 2 C s 64 8.803452 3 Cl s 80 -6.429160 3 Cl s 10 5.575877 1 C s 14 -5.360029 1 C s 35 3.351992 2 C s 63 -3.259719 3 Cl s 58 1.983126 2 C dzz 90 -1.983627 3 Cl dxx Vector 83 Occ=0.000000D+00 E= 8.263449D-01 MO Center= -8.6D-01, -5.2D-01, -4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.707602 2 C s 80 -2.704790 3 Cl s 109 -2.077910 4 C s 44 1.644793 2 C px 40 -1.491856 2 C px 42 -1.355857 2 C pz 14 1.318801 1 C s 64 1.314913 3 Cl s 136 -1.299901 6 H s 106 1.259323 4 C px Vector 84 Occ=0.000000D+00 E= 8.764548D-01 MO Center= 8.9D-02, -1.4D+00, -1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.946423 4 C px 40 -2.100911 2 C px 136 -1.682261 6 H s 44 1.550883 2 C px 14 1.525994 1 C s 39 1.527499 2 C s 110 -1.510268 4 C px 138 1.376317 6 H s 108 -1.365626 4 C pz 128 -1.228386 5 H s Vector 85 Occ=0.000000D+00 E= 8.941462D-01 MO Center= 1.8D-01, -9.7D-01, -8.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.820293 2 C s 109 -6.849498 4 C s 10 -4.772422 1 C s 105 4.553016 4 C s 39 -3.819444 2 C s 64 3.481792 3 Cl s 42 -2.640419 2 C pz 80 -2.237156 3 Cl s 40 -1.692090 2 C px 6 1.502739 1 C s Vector 86 Occ=0.000000D+00 E= 9.363076D-01 MO Center= -5.0D-01, -3.6D-01, -5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.618801 2 C s 42 4.479663 2 C pz 40 -3.626551 2 C px 41 -2.775304 2 C py 105 -2.669452 4 C s 176 2.390555 10 H s 10 -2.334465 1 C s 106 2.329165 4 C px 177 2.303801 10 H s 11 -2.095927 1 C px Vector 87 Occ=0.000000D+00 E= 9.495374D-01 MO Center= -4.8D-01, -7.4D-01, -4.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.545415 2 C s 43 -4.878582 2 C s 105 -4.187782 4 C s 14 2.915883 1 C s 41 -2.579906 2 C py 109 2.560784 4 C s 10 -2.404192 1 C s 46 -2.363254 2 C pz 110 -2.164785 4 C px 64 2.011434 3 Cl s Vector 88 Occ=0.000000D+00 E= 9.733905D-01 MO Center= 1.8D-01, -6.9D-01, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -5.633820 3 Cl s 39 5.369265 2 C s 14 2.619000 1 C s 35 -2.022064 2 C s 63 1.985404 3 Cl s 177 -1.781582 10 H s 41 1.561326 2 C py 58 -1.406399 2 C dzz 78 1.266208 3 Cl py 107 1.196420 4 C py Vector 89 Occ=0.000000D+00 E= 1.004253D+00 MO Center= -6.1D-01, -5.3D-01, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.782561 2 C s 105 -5.028688 4 C s 39 3.482664 2 C s 109 -2.405454 4 C s 80 -1.957642 3 Cl s 12 -1.881429 1 C py 14 -1.748120 1 C s 101 1.625332 4 C s 46 1.481078 2 C pz 107 -1.270759 4 C py Vector 90 Occ=0.000000D+00 E= 1.022367D+00 MO Center= -3.0D-01, -9.6D-01, -1.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.784529 1 C s 109 -2.466645 4 C s 10 -2.018565 1 C s 12 -1.879231 1 C py 41 1.783184 2 C py 40 -1.519095 2 C px 43 -1.492231 2 C s 64 1.490020 3 Cl s 146 1.497094 7 H s 126 -1.117982 5 H s Vector 91 Occ=0.000000D+00 E= 1.083354D+00 MO Center= -9.3D-01, -4.0D-01, -4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.133669 1 C pz 42 -4.086722 2 C pz 10 3.385908 1 C s 39 -3.284887 2 C s 43 -2.701045 2 C s 14 2.168252 1 C s 64 1.986951 3 Cl s 166 1.846177 9 H s 35 1.823153 2 C s 17 -1.747274 1 C pz Vector 92 Occ=0.000000D+00 E= 1.105746D+00 MO Center= -8.1D-01, -4.2D-01, -4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.050194 2 C s 39 6.547397 2 C s 14 -5.256518 1 C s 105 -4.561467 4 C s 64 -3.190176 3 Cl s 41 -2.880264 2 C py 44 -2.726303 2 C px 10 -2.433282 1 C s 40 2.354070 2 C px 107 -1.886003 4 C py Vector 93 Occ=0.000000D+00 E= 1.119168D+00 MO Center= -5.3D-01, -7.9D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.563576 2 C s 109 -4.491768 4 C s 41 3.800334 2 C py 10 -3.780358 1 C s 64 -3.496810 3 Cl s 46 3.025749 2 C pz 45 -2.425504 2 C py 101 2.166691 4 C s 119 2.122135 4 C dxx 12 -2.109697 1 C py Vector 94 Occ=0.000000D+00 E= 1.128547D+00 MO Center= -2.9D-01, -7.1D-01, -4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.975722 2 C s 39 -4.791451 2 C s 14 -3.659001 1 C s 109 -3.408589 4 C s 41 2.950962 2 C py 42 -2.375060 2 C pz 12 -2.153366 1 C py 35 1.776710 2 C s 45 -1.482018 2 C py 121 -1.360309 4 C dxz Vector 95 Occ=0.000000D+00 E= 1.156864D+00 MO Center= -5.0D-01, -5.8D-01, -6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.641803 4 C s 10 -3.934875 1 C s 101 -3.673571 4 C s 46 -2.557460 2 C pz 124 -2.487021 4 C dzz 119 -2.459205 4 C dxx 6 1.891218 1 C s 43 -1.889564 2 C s 122 -1.689687 4 C dyy 27 1.457053 1 C dyy Vector 96 Occ=0.000000D+00 E= 1.187336D+00 MO Center= -3.7D-01, -7.9D-01, -5.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.113633 2 C s 105 -10.548432 4 C s 39 9.444496 2 C s 10 -5.021186 1 C s 14 -4.897869 1 C s 107 -4.093249 4 C py 109 -3.546686 4 C s 101 2.954316 4 C s 80 -2.799074 3 Cl s 11 -2.333897 1 C px Vector 97 Occ=0.000000D+00 E= 1.201201D+00 MO Center= -6.2D-01, -5.8D-01, -5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.507947 1 C s 105 -5.062914 4 C s 11 3.139535 1 C px 40 2.790317 2 C px 6 -2.700861 1 C s 29 -2.642111 1 C dzz 43 2.284544 2 C s 157 -1.835544 8 H s 27 -1.817650 1 C dyy 124 1.692145 4 C dzz Vector 98 Occ=0.000000D+00 E= 1.232174D+00 MO Center= -1.2D-01, -6.7D-01, -5.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.509490 2 C s 109 -4.896302 4 C s 10 -4.669895 1 C s 40 -4.198784 2 C px 11 -3.053803 1 C px 105 2.723659 4 C s 39 -2.071252 2 C s 110 2.041588 4 C px 107 2.022127 4 C py 53 1.845343 2 C dxx Vector 99 Occ=0.000000D+00 E= 1.260240D+00 MO Center= -8.3D-01, -5.5D-01, -4.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.570413 4 C s 109 -5.404120 4 C s 39 -4.068798 2 C s 41 3.977296 2 C py 10 -3.889480 1 C s 107 2.617942 4 C py 106 -2.593903 4 C px 45 -2.263617 2 C py 64 -2.087506 3 Cl s 12 1.959118 1 C py Vector 100 Occ=0.000000D+00 E= 1.262475D+00 MO Center= -5.7D-01, -7.0D-01, -4.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.481010 2 C s 109 -3.985696 4 C s 14 -3.886111 1 C s 39 -3.556296 2 C s 35 2.605863 2 C s 58 2.455305 2 C dzz 44 -1.896914 2 C px 80 -1.850932 3 Cl s 40 1.740388 2 C px 46 1.668094 2 C pz Vector 101 Occ=0.000000D+00 E= 1.308964D+00 MO Center= -6.5D-01, -3.6D-01, -7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -4.141653 2 C s 14 3.925695 1 C s 40 -2.736970 2 C px 10 -2.415949 1 C s 119 2.373730 4 C dxx 136 -2.180707 6 H s 101 2.062693 4 C s 11 1.651639 1 C px 122 1.632803 4 C dyy 42 -1.355124 2 C pz Vector 102 Occ=0.000000D+00 E= 1.326084D+00 MO Center= -3.6D-01, -3.8D-01, -6.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.096679 2 C s 43 -2.710356 2 C s 109 2.431764 4 C s 40 -2.219401 2 C px 6 -1.730577 1 C s 24 -1.684193 1 C dxx 58 -1.652635 2 C dzz 10 1.465879 1 C s 64 -1.384995 3 Cl s 25 1.197269 1 C dxy Vector 103 Occ=0.000000D+00 E= 1.357996D+00 MO Center= -6.0D-01, -5.4D-01, -5.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.096988 2 C s 39 -4.518226 2 C s 146 -3.183888 7 H s 119 2.765828 4 C dxx 101 2.709088 4 C s 41 2.601090 2 C py 14 -2.542948 1 C s 177 -2.428832 10 H s 27 2.379256 1 C dyy 42 -2.183298 2 C pz Vector 104 Occ=0.000000D+00 E= 1.377411D+00 MO Center= -3.1D-01, -8.5D-01, -4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.161235 2 C s 39 -7.847701 2 C s 109 -4.680065 4 C s 14 -4.630139 1 C s 40 3.737290 2 C px 35 3.207155 2 C s 56 3.052844 2 C dyy 6 2.783574 1 C s 80 -2.787743 3 Cl s 29 2.669132 1 C dzz Vector 105 Occ=0.000000D+00 E= 1.397929D+00 MO Center= -4.3D-01, -1.0D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.606970 2 C s 39 6.871158 2 C s 109 -6.680161 4 C s 177 -3.837386 10 H s 80 -2.723210 3 Cl s 14 -2.704307 1 C s 40 -2.263441 2 C px 10 -2.250363 1 C s 28 -1.907959 1 C dyz 111 -1.538273 4 C py Vector 106 Occ=0.000000D+00 E= 1.405615D+00 MO Center= 3.4D-01, -1.3D+00, -4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.136511 2 C s 10 -4.603620 1 C s 43 -4.121375 2 C s 109 3.836204 4 C s 137 -2.923418 6 H s 106 2.352215 4 C px 35 -2.257109 2 C s 146 -2.010607 7 H s 56 -1.945512 2 C dyy 136 -1.936187 6 H s Vector 107 Occ=0.000000D+00 E= 1.420571D+00 MO Center= -8.3D-01, -8.4D-01, -6.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -5.632088 4 C s 105 5.156261 4 C s 43 4.623528 2 C s 166 -3.104256 9 H s 156 2.747091 8 H s 28 2.641087 1 C dyz 13 -2.627705 1 C pz 122 -2.638861 4 C dyy 101 -2.452738 4 C s 42 -2.306893 2 C pz Vector 108 Occ=0.000000D+00 E= 1.433928D+00 MO Center= -5.1D-02, -1.1D+00, -1.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.715436 2 C s 10 -7.406502 1 C s 109 -3.704398 4 C s 6 3.351174 1 C s 29 3.226292 1 C dzz 80 -3.090611 3 Cl s 105 2.718732 4 C s 24 2.421337 1 C dxx 27 2.396645 1 C dyy 166 -2.289642 9 H s Vector 109 Occ=0.000000D+00 E= 1.451467D+00 MO Center= -5.8D-01, -8.0D-01, -3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.847842 1 C s 6 -5.544832 1 C s 39 -5.406872 2 C s 43 4.950309 2 C s 105 4.937685 4 C s 29 -4.609058 1 C dzz 24 -3.399415 1 C dxx 27 -3.376625 1 C dyy 156 3.201237 8 H s 35 3.002377 2 C s Vector 110 Occ=0.000000D+00 E= 1.496535D+00 MO Center= -5.2D-01, -5.2D-01, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.596463 2 C s 105 -8.890305 4 C s 109 8.054779 4 C s 43 -6.907756 2 C s 10 -5.772347 1 C s 14 -3.879508 1 C s 157 3.114167 8 H s 53 -2.768935 2 C dxx 110 -2.664652 4 C px 35 -2.607316 2 C s Vector 111 Occ=0.000000D+00 E= 1.513701D+00 MO Center= -4.6D-01, -5.2D-01, -5.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.702326 2 C s 10 -7.395318 1 C s 43 -5.824263 2 C s 56 -3.313581 2 C dyy 35 -2.992685 2 C s 58 -2.783456 2 C dzz 26 -2.756619 1 C dxz 53 -2.163705 2 C dxx 105 2.051106 4 C s 109 2.045691 4 C s Vector 112 Occ=0.000000D+00 E= 1.535090D+00 MO Center= -1.0D+00, -3.1D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.909725 2 C s 105 -8.522835 4 C s 43 6.345022 2 C s 10 4.726195 1 C s 80 -3.168349 3 Cl s 157 -2.939886 8 H s 54 -2.648623 2 C dxy 177 -2.572062 10 H s 14 2.376209 1 C s 11 -2.286219 1 C px Vector 113 Occ=0.000000D+00 E= 1.550652D+00 MO Center= -8.4D-01, -3.5D-01, -5.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.557371 2 C s 43 -12.691257 2 C s 14 10.433180 1 C s 10 -6.256162 1 C s 35 -5.873885 2 C s 176 4.665760 10 H s 6 4.639926 1 C s 58 -4.623965 2 C dzz 56 -3.592189 2 C dyy 53 -3.346917 2 C dxx Vector 114 Occ=0.000000D+00 E= 1.647683D+00 MO Center= -1.7D-01, -7.3D-01, -1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.854863 2 C s 109 -5.317018 4 C s 136 5.263486 6 H s 64 -5.166027 3 Cl s 119 -4.594528 4 C dxx 176 -3.974519 10 H s 101 -3.339849 4 C s 57 -3.252646 2 C dyz 10 -2.853941 1 C s 27 2.573388 1 C dyy Vector 115 Occ=0.000000D+00 E= 1.689962D+00 MO Center= -5.1D-02, -3.8D-01, -3.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.498003 1 C s 64 4.813329 3 Cl s 80 -4.425442 3 Cl s 126 -4.397534 5 H s 6 3.524904 1 C s 54 3.530530 2 C dxy 123 -3.376224 4 C dyz 53 -3.073511 2 C dxx 101 3.061143 4 C s 120 2.550011 4 C dxy Vector 116 Occ=0.000000D+00 E= 1.747844D+00 MO Center= 3.5D-01, 4.1D-01, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 14.360614 3 Cl s 39 -6.727033 2 C s 80 -5.129131 3 Cl s 90 -4.339885 3 Cl dxx 93 -4.345835 3 Cl dyy 95 -4.360662 3 Cl dzz 35 3.424696 2 C s 53 3.267322 2 C dxx 58 2.725945 2 C dzz 56 2.485098 2 C dyy Vector 117 Occ=0.000000D+00 E= 2.228231D+00 MO Center= 4.7D-01, 9.0D-01, 6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.284674 4 C s 43 -1.836665 2 C s 75 1.434682 3 Cl py 14 -1.392955 1 C s 74 -1.393086 3 Cl px 72 -1.273482 3 Cl py 71 1.245899 3 Cl px 78 -0.934630 3 Cl py 77 0.853499 3 Cl px 76 -0.762839 3 Cl pz Vector 118 Occ=0.000000D+00 E= 2.242325D+00 MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.520551 2 C s 39 -2.616373 2 C s 76 1.497551 3 Cl pz 74 -1.445801 3 Cl px 14 -1.415810 1 C s 73 -1.337834 3 Cl pz 71 1.275886 3 Cl px 80 -1.190560 3 Cl s 10 1.000959 1 C s 109 -0.997414 4 C s Vector 119 Occ=0.000000D+00 E= 2.315130D+00 MO Center= 4.9D-01, 8.9D-01, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.745477 2 C s 39 3.332024 2 C s 105 -2.188356 4 C s 14 -2.158672 1 C s 10 -2.024691 1 C s 109 -1.772568 4 C s 85 1.202127 3 Cl dxy 6 0.853463 1 C s 91 -0.775096 3 Cl dxy 46 0.769379 2 C pz Vector 120 Occ=0.000000D+00 E= 2.335287D+00 MO Center= 5.3D-01, 9.6D-01, 5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.170730 4 C s 43 -2.071332 2 C s 10 -1.932418 1 C s 109 1.679079 4 C s 14 -1.371279 1 C s 40 -1.066170 2 C px 80 1.041315 3 Cl s 107 0.974239 4 C py 46 -0.917432 2 C pz 86 0.871406 3 Cl dxz Vector 121 Occ=0.000000D+00 E= 2.351557D+00 MO Center= 4.4D-01, 7.4D-01, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.835386 3 Cl s 75 1.567013 3 Cl py 42 1.516994 2 C pz 109 -1.406520 4 C s 76 1.311094 3 Cl pz 72 -1.162568 3 Cl py 39 1.133320 2 C s 45 -1.099606 2 C py 73 -0.960533 3 Cl pz 46 -0.846401 2 C pz Vector 122 Occ=0.000000D+00 E= 2.413808D+00 MO Center= 2.4D-01, 6.3D-01, 4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.728862 2 C s 40 -1.491661 2 C px 101 1.210927 4 C s 126 -1.100959 5 H s 86 1.089303 3 Cl dxz 10 -1.083097 1 C s 136 -1.046077 6 H s 43 0.991304 2 C s 156 0.995326 8 H s 109 -0.981414 4 C s Vector 123 Occ=0.000000D+00 E= 2.449824D+00 MO Center= 4.1D-01, 7.5D-01, 4.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.883870 1 C s 39 2.875723 2 C s 43 -2.796144 2 C s 109 1.369284 4 C s 41 -1.253824 2 C py 46 1.194007 2 C pz 105 -1.084090 4 C s 42 1.029271 2 C pz 177 1.031643 10 H s 178 0.925966 10 H s Vector 124 Occ=0.000000D+00 E= 2.576887D+00 MO Center= -5.6D-01, 8.1D-02, -2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.221279 2 C s 109 -3.630135 4 C s 64 -3.455137 3 Cl s 146 -2.131527 7 H s 176 1.988009 10 H s 42 1.967677 2 C pz 156 1.976393 8 H s 14 -1.935467 1 C s 13 -1.534076 1 C pz 148 1.125766 7 H s Vector 125 Occ=0.000000D+00 E= 2.589396D+00 MO Center= -1.2D-01, 3.4D-01, 5.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.604092 3 Cl s 39 -4.210306 2 C s 146 -1.916721 7 H s 63 -1.516431 3 Cl s 90 -1.486544 3 Cl dxx 136 -1.366906 6 H s 156 1.355967 8 H s 43 -1.333809 2 C s 41 -1.320110 2 C py 94 1.318492 3 Cl dyz Vector 126 Occ=0.000000D+00 E= 2.664570D+00 MO Center= -2.9D-01, -1.0D+00, -5.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.143196 9 H s 109 -2.595242 4 C s 14 2.564957 1 C s 136 -2.434096 6 H s 64 -2.192131 3 Cl s 44 1.366073 2 C px 45 -1.175427 2 C py 13 1.142536 1 C pz 165 -1.033022 9 H s 41 1.013819 2 C py Vector 127 Occ=0.000000D+00 E= 2.680176D+00 MO Center= 2.5D-01, -1.2D+00, -1.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.481290 4 C s 126 2.976484 5 H s 64 2.448739 3 Cl s 136 1.691454 6 H s 80 -1.390206 3 Cl s 101 -1.205745 4 C s 166 -1.172881 9 H s 128 -1.113309 5 H s 108 -1.030771 4 C pz 45 1.006929 2 C py Vector 128 Occ=0.000000D+00 E= 2.711087D+00 MO Center= -2.3D-01, -9.0D-01, -2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.414231 1 C s 126 1.954146 5 H s 146 -1.334184 7 H s 39 -1.263759 2 C s 101 -1.260975 4 C s 14 -1.212135 1 C s 156 -1.090822 8 H s 104 -1.080023 4 C pz 176 -1.085251 10 H s 136 1.007319 6 H s Vector 129 Occ=0.000000D+00 E= 2.777008D+00 MO Center= 7.8D-02, -8.1D-01, -3.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.617407 2 C s 136 2.712872 6 H s 146 -2.516872 7 H s 126 -2.390593 5 H s 176 2.180567 10 H s 14 -2.107896 1 C s 106 -2.036586 4 C px 12 1.752650 1 C py 110 1.700622 4 C px 109 -1.558844 4 C s Vector 130 Occ=0.000000D+00 E= 2.846590D+00 MO Center= -2.6D-01, -2.8D-01, -8.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.164571 1 C s 176 4.086596 10 H s 43 -3.329272 2 C s 42 2.065190 2 C pz 146 1.855593 7 H s 40 -1.732709 2 C px 166 1.722805 9 H s 44 1.641865 2 C px 46 -1.469972 2 C pz 109 1.473534 4 C s Vector 131 Occ=0.000000D+00 E= 2.866002D+00 MO Center= -3.1D-01, -7.3D-01, -4.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.457917 2 C s 14 4.350977 1 C s 136 3.273700 6 H s 176 -2.936179 10 H s 156 2.885311 8 H s 101 -2.487447 4 C s 166 2.492036 9 H s 126 2.055653 5 H s 35 1.766030 2 C s 53 1.667268 2 C dxx Vector 132 Occ=0.000000D+00 E= 2.941049D+00 MO Center= -4.9D-01, -7.4D-01, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 2.795860 8 H s 10 -2.443353 1 C s 126 -2.045414 5 H s 43 -1.687366 2 C s 166 1.686602 9 H s 105 1.393999 4 C s 14 1.366570 1 C s 123 -1.048049 4 C dyz 6 -0.984679 1 C s 164 -0.896249 8 H pz Vector 133 Occ=0.000000D+00 E= 3.025860D+00 MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 2.738249 7 H s 43 -2.462712 2 C s 109 1.971740 4 C s 136 1.910185 6 H s 105 -1.427456 4 C s 12 -1.320904 1 C py 10 -1.022940 1 C s 126 0.940099 5 H s 25 0.801017 1 C dxy 14 0.753778 1 C s Vector 134 Occ=0.000000D+00 E= 3.087538D+00 MO Center= -1.0D+00, -4.8D-01, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.433915 2 C s 166 -2.045184 9 H s 28 1.310185 1 C dyz 156 1.238165 8 H s 13 -1.198148 1 C pz 176 1.176754 10 H s 26 1.003180 1 C dxz 42 0.956670 2 C pz 80 -0.875168 3 Cl s 22 -0.839226 1 C dyz Vector 135 Occ=0.000000D+00 E= 3.141062D+00 MO Center= -7.2D-01, -5.3D-01, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.661697 2 C s 109 -1.401535 4 C s 14 -1.192115 1 C s 39 -1.153470 2 C s 156 1.100954 8 H s 146 -0.976377 7 H s 26 0.850635 1 C dxz 41 0.822102 2 C py 20 -0.746461 1 C dxz 27 0.676331 1 C dyy Vector 136 Occ=0.000000D+00 E= 3.186915D+00 MO Center= 1.9D-01, -1.3D+00, -1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.445108 2 C s 105 -2.230438 4 C s 126 2.188626 5 H s 123 1.486709 4 C dyz 156 1.269458 8 H s 6 -1.100593 1 C s 166 1.088579 9 H s 117 -1.063897 4 C dyz 121 1.061809 4 C dxz 146 0.985114 7 H s Vector 137 Occ=0.000000D+00 E= 3.218550D+00 MO Center= 2.9D-01, -1.0D+00, -3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.136968 1 C s 39 -3.115080 2 C s 35 1.950560 2 C s 176 -1.794801 10 H s 42 -1.719658 2 C pz 53 1.658684 2 C dxx 64 1.250678 3 Cl s 43 1.225169 2 C s 123 1.158825 4 C dyz 38 -1.126398 2 C pz Vector 138 Occ=0.000000D+00 E= 3.231631D+00 MO Center= 1.0D-01, -7.2D-01, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.650796 2 C s 109 -2.357508 4 C s 10 -1.888808 1 C s 39 -1.809742 2 C s 40 -1.743317 2 C px 156 1.611401 8 H s 35 1.562057 2 C s 120 1.503232 4 C dxy 146 1.484479 7 H s 41 -1.461090 2 C py Vector 139 Occ=0.000000D+00 E= 3.301755D+00 MO Center= 4.1D-02, -1.1D+00, -3.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.981369 4 C s 10 -3.509984 1 C s 109 -1.599474 4 C s 137 1.250567 6 H s 11 -1.202449 1 C px 41 1.152453 2 C py 39 -1.131555 2 C s 107 1.137203 4 C py 106 -1.078253 4 C px 42 -1.061601 2 C pz Vector 140 Occ=0.000000D+00 E= 3.319920D+00 MO Center= -6.5D-01, -5.6D-01, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.607727 1 C s 39 -3.210490 2 C s 126 -2.680511 5 H s 11 2.557473 1 C px 43 -2.371730 2 C s 40 2.254255 2 C px 6 -1.916941 1 C s 101 1.868217 4 C s 109 1.843414 4 C s 27 -1.682327 1 C dyy Vector 141 Occ=0.000000D+00 E= 3.356923D+00 MO Center= 2.5D-01, -1.0D+00, -2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -1.170120 8 H s 39 1.135864 2 C s 35 -0.950438 2 C s 13 0.856776 1 C pz 6 0.829651 1 C s 117 -0.782345 4 C dyz 56 -0.774806 2 C dyy 104 -0.762910 4 C pz 109 0.761282 4 C s 53 -0.753992 2 C dxx Vector 142 Occ=0.000000D+00 E= 3.404281D+00 MO Center= -6.4D-01, -5.9D-01, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.892560 2 C s 109 -2.597155 4 C s 176 -2.183584 10 H s 42 -2.044609 2 C pz 10 -1.884012 1 C s 136 -1.847755 6 H s 41 1.687046 2 C py 11 -1.640178 1 C px 35 1.490296 2 C s 53 1.431208 2 C dxx Vector 143 Occ=0.000000D+00 E= 3.411770D+00 MO Center= -2.0D-01, -6.7D-01, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.241444 2 C s 10 -2.522304 1 C s 40 -2.433073 2 C px 105 -2.230009 4 C s 11 -1.969964 1 C px 101 1.683583 4 C s 126 -1.623257 5 H s 14 1.416468 1 C s 24 -1.397400 1 C dxx 53 1.247264 2 C dxx Vector 144 Occ=0.000000D+00 E= 3.433773D+00 MO Center= -8.9D-01, -3.5D-01, -6.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.702428 2 C s 10 2.560856 1 C s 156 2.484111 8 H s 9 -2.181042 1 C pz 39 -2.076174 2 C s 11 1.792209 1 C px 40 1.678224 2 C px 57 1.676059 2 C dyz 13 -1.473146 1 C pz 166 -1.382049 9 H s Vector 145 Occ=0.000000D+00 E= 3.454858D+00 MO Center= -1.2D+00, -4.2D-01, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.113522 2 C py 109 -1.918304 4 C s 12 -1.546878 1 C py 26 -1.483862 1 C dxz 105 1.383064 4 C s 25 -1.352725 1 C dxy 43 1.323153 2 C s 146 1.127456 7 H s 136 -1.095204 6 H s 45 -1.066655 2 C py Vector 146 Occ=0.000000D+00 E= 3.476885D+00 MO Center= -4.2D-01, -5.2D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.232078 2 C s 109 3.599970 4 C s 43 -3.306227 2 C s 105 -2.968379 4 C s 176 2.844954 10 H s 42 2.439921 2 C pz 41 -2.163735 2 C py 58 -1.797830 2 C dzz 106 1.651433 4 C px 38 1.611270 2 C pz Vector 147 Occ=0.000000D+00 E= 3.542415D+00 MO Center= -3.0D-01, -4.5D-01, -5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.411061 2 C dxy 105 2.048291 4 C s 25 1.959466 1 C dxy 39 -1.878476 2 C s 146 1.822673 7 H s 107 1.726647 4 C py 55 -1.528385 2 C dxz 8 -1.240292 1 C py 156 -1.231137 8 H s 122 1.141786 4 C dyy Vector 148 Occ=0.000000D+00 E= 3.553190D+00 MO Center= -3.1D-01, -3.6D-01, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.830332 2 C s 14 -2.870583 1 C s 156 -2.847874 8 H s 176 -2.764349 10 H s 6 2.750287 1 C s 40 2.377603 2 C px 105 -2.103797 4 C s 166 -2.092884 9 H s 29 2.075746 1 C dzz 56 1.968817 2 C dyy Vector 149 Occ=0.000000D+00 E= 3.570386D+00 MO Center= -7.5D-01, -4.6D-01, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.171082 2 C s 166 2.706375 9 H s 28 -2.431711 1 C dyz 57 2.443333 2 C dyz 176 2.366852 10 H s 39 2.343562 2 C s 9 2.275245 1 C pz 105 -2.278504 4 C s 13 2.098391 1 C pz 156 -1.943615 8 H s Vector 150 Occ=0.000000D+00 E= 3.587903D+00 MO Center= -6.3D-01, -4.2D-01, -5.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 2.877461 7 H s 166 -2.554340 9 H s 8 -2.354910 1 C py 55 2.109516 2 C dxz 28 1.863823 1 C dyz 12 -1.699503 1 C py 126 -1.658145 5 H s 25 1.392289 1 C dxy 26 1.196399 1 C dxz 49 -1.117023 2 C dxz Vector 151 Occ=0.000000D+00 E= 3.615722D+00 MO Center= -3.3D-01, -6.6D-01, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.897182 2 C s 14 -3.432118 1 C s 136 -2.710701 6 H s 109 -2.652383 4 C s 101 2.579466 4 C s 119 2.328593 4 C dxx 176 -2.233551 10 H s 58 1.913798 2 C dzz 54 1.809164 2 C dxy 126 -1.785754 5 H s Vector 152 Occ=0.000000D+00 E= 3.692068D+00 MO Center= -5.6D-01, -7.6D-01, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.249165 2 C dxy 120 2.127278 4 C dxy 136 2.010658 6 H s 102 -1.940759 4 C px 146 -1.860805 7 H s 123 -1.824672 4 C dyz 126 -1.724336 5 H s 119 -1.465386 4 C dxx 122 1.103045 4 C dyy 176 -1.095833 10 H s Vector 153 Occ=0.000000D+00 E= 3.744312D+00 MO Center= -1.3D+00, -6.5D-01, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.766214 2 C s 136 1.577367 6 H s 102 -1.404590 4 C px 120 1.186829 4 C dxy 109 1.173634 4 C s 123 -1.088490 4 C dyz 119 -0.987088 4 C dxx 146 -0.870445 7 H s 126 -0.795282 5 H s 105 -0.786428 4 C s Vector 154 Occ=0.000000D+00 E= 3.855661D+00 MO Center= -5.3D-01, -1.0D+00, -4.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.731711 2 C s 39 0.899354 2 C s 25 -0.815354 1 C dxy 176 -0.772467 10 H s 136 0.685810 6 H s 109 -0.648822 4 C s 102 -0.590496 4 C px 119 -0.592026 4 C dxx 129 0.563659 5 H px 132 -0.533531 5 H px Vector 155 Occ=0.000000D+00 E= 3.880634D+00 MO Center= -3.1D-01, -8.8D-01, -5.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.899046 1 C s 109 -1.448356 4 C s 105 1.213000 4 C s 11 -1.176210 1 C px 57 1.060767 2 C dyz 157 -1.064180 8 H s 136 -0.937015 6 H s 40 -0.905296 2 C px 15 0.892628 1 C px 39 -0.891029 2 C s Vector 156 Occ=0.000000D+00 E= 3.894026D+00 MO Center= 1.9D-01, -1.5D+00, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.981072 2 C s 80 -1.171781 3 Cl s 46 1.108502 2 C pz 109 -1.083004 4 C s 39 -0.966425 2 C s 44 -0.900772 2 C px 110 0.835287 4 C px 121 -0.809579 4 C dxz 11 -0.738773 1 C px 14 -0.709629 1 C s Vector 157 Occ=0.000000D+00 E= 3.897782D+00 MO Center= 9.1D-01, -1.8D+00, -1.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.977805 2 C s 39 1.641134 2 C s 10 -1.029830 1 C s 109 -0.930991 4 C s 141 0.906489 6 H pz 80 -0.856305 3 Cl s 64 -0.821901 3 Cl s 144 -0.800068 6 H pz 108 0.719118 4 C pz 127 -0.637749 5 H s Vector 158 Occ=0.000000D+00 E= 3.946554D+00 MO Center= -1.1D+00, -3.0D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.062007 6 H s 42 1.007449 2 C pz 109 -0.982588 4 C s 46 0.897372 2 C pz 64 -0.863833 3 Cl s 39 0.846797 2 C s 43 0.838508 2 C s 176 0.827756 10 H s 177 0.818532 10 H s 119 -0.806470 4 C dxx Vector 159 Occ=0.000000D+00 E= 3.967060D+00 MO Center= -9.0D-01, -5.3D-01, -5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.149816 1 C s 43 -1.879326 2 C s 11 -1.094541 1 C px 39 -1.058710 2 C s 126 -1.038616 5 H s 64 0.958353 3 Cl s 6 0.915011 1 C s 44 0.918495 2 C px 55 0.887785 2 C dxz 146 -0.886490 7 H s Vector 160 Occ=0.000000D+00 E= 4.011736D+00 MO Center= -3.6D-01, 1.1D-02, -1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.873128 2 C s 41 1.271016 2 C py 40 1.221795 2 C px 14 -1.181245 1 C s 166 0.823569 9 H s 10 0.704820 1 C s 64 -0.679614 3 Cl s 119 0.653565 4 C dxx 120 -0.639008 4 C dxy 180 0.635710 10 H py Vector 161 Occ=0.000000D+00 E= 4.021314D+00 MO Center= -6.0D-01, -7.5D-01, -6.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.403876 2 C s 105 -1.612562 4 C s 43 -1.574210 2 C s 14 1.235353 1 C s 107 -0.964036 4 C py 13 0.900252 1 C pz 101 0.812501 4 C s 35 -0.796605 2 C s 109 0.777849 4 C s 151 0.668541 7 H pz Vector 162 Occ=0.000000D+00 E= 4.051073D+00 MO Center= -1.2D+00, -4.6D-01, -2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.707168 4 C s 39 -1.449184 2 C s 12 1.053633 1 C py 42 -0.894074 2 C pz 28 0.809395 1 C dyz 107 0.803424 4 C py 163 -0.743239 8 H py 160 0.735259 8 H py 54 -0.727655 2 C dxy 106 -0.729073 4 C px Vector 163 Occ=0.000000D+00 E= 4.061125D+00 MO Center= -3.2D-01, -7.1D-02, -1.0D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.296326 4 C s 41 1.870573 2 C py 10 -1.501609 1 C s 40 -1.187593 2 C px 43 -1.040024 2 C s 39 -0.944210 2 C s 107 0.915093 4 C py 182 0.869991 10 H px 179 -0.798637 10 H px 42 -0.774993 2 C pz Vector 164 Occ=0.000000D+00 E= 4.095268D+00 MO Center= -4.6D-01, -1.2D+00, -4.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.155153 2 C s 105 -2.503862 4 C s 10 -1.579884 1 C s 107 -1.513720 4 C py 106 1.103604 4 C px 12 1.074484 1 C py 35 -0.943664 2 C s 41 -0.898453 2 C py 101 0.748268 4 C s 40 -0.706759 2 C px Vector 165 Occ=0.000000D+00 E= 4.181595D+00 MO Center= -4.8D-01, -7.7D-01, -5.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.053708 2 C s 105 -2.838862 4 C s 126 1.547346 5 H s 10 -1.451683 1 C s 121 1.455981 4 C dxz 11 -1.403786 1 C px 136 1.358741 6 H s 103 1.202235 4 C py 55 -1.010549 2 C dxz 57 -0.964461 2 C dyz Vector 166 Occ=0.000000D+00 E= 4.209425D+00 MO Center= -1.1D+00, -5.0D-01, -5.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.291258 2 C s 64 -2.484763 3 Cl s 109 -2.238158 4 C s 136 1.882856 6 H s 10 1.741015 1 C s 39 1.710765 2 C s 14 1.430657 1 C s 119 -1.383883 4 C dxx 105 -1.219463 4 C s 146 -1.125091 7 H s Vector 167 Occ=0.000000D+00 E= 4.487162D+00 MO Center= 4.6D-01, 6.9D-01, 5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 10.653444 3 Cl s 63 6.355792 3 Cl s 43 -4.508645 2 C s 90 -4.120720 3 Cl dxx 93 -4.051332 3 Cl dyy 95 -4.035839 3 Cl dzz 109 3.989540 4 C s 62 -3.522880 3 Cl s 89 -3.011732 3 Cl dzz 84 -2.996305 3 Cl dxx Vector 168 Occ=0.000000D+00 E= 4.494053D+00 MO Center= -3.9D-01, -5.6D-01, -4.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.063717 2 C s 64 3.685125 3 Cl s 80 -3.408618 3 Cl s 14 2.751027 1 C s 63 2.146694 3 Cl s 93 -1.452501 3 Cl dyy 95 -1.430863 3 Cl dzz 90 -1.403098 3 Cl dxx 62 -1.208461 3 Cl s 177 -1.206410 10 H s Vector 169 Occ=0.000000D+00 E= 4.754065D+00 MO Center= -1.5D-01, -8.6D-01, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.235068 2 C s 36 -1.494990 2 C px 7 -1.250577 1 C px 80 -1.173929 3 Cl s 64 1.131165 3 Cl s 40 -1.064075 2 C px 103 1.000439 4 C py 6 -0.936292 1 C s 14 -0.901202 1 C s 24 -0.899739 1 C dxx Vector 170 Occ=0.000000D+00 E= 4.893740D+00 MO Center= 2.5D-01, -1.3D+00, -2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.718936 2 C s 14 -1.658296 1 C s 109 -1.240198 4 C s 103 -1.033956 4 C py 127 0.974875 5 H s 37 -0.876695 2 C py 114 0.837875 4 C dxy 80 -0.822938 3 Cl s 104 0.791725 4 C pz 56 0.749517 2 C dyy Vector 171 Occ=0.000000D+00 E= 4.924983D+00 MO Center= 5.1D-01, -9.2D-01, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.233164 2 C s 14 -1.151569 1 C s 110 -1.063436 4 C px 177 -1.063700 10 H s 137 1.034232 6 H s 102 1.003465 4 C px 46 -0.983476 2 C pz 37 -0.881574 2 C py 178 -0.882363 10 H s 56 0.833311 2 C dyy Vector 172 Occ=0.000000D+00 E= 4.974597D+00 MO Center= -1.6D+00, -5.2D-01, -8.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.433182 4 C s 166 -1.148303 9 H s 22 1.127381 1 C dyz 9 -1.097949 1 C pz 64 1.079675 3 Cl s 126 0.972643 5 H s 8 -0.938167 1 C py 55 -0.838095 2 C dxz 176 -0.793983 10 H s 167 0.724695 9 H s Vector 173 Occ=0.000000D+00 E= 4.993958D+00 MO Center= -1.5D+00, -1.4D-01, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.531562 2 C s 109 -2.121073 4 C s 8 1.150174 1 C py 54 1.071617 2 C dxy 146 -1.071790 7 H s 9 -0.956070 1 C pz 150 0.817481 7 H py 55 -0.796179 2 C dxz 39 -0.787520 2 C s 156 0.753271 8 H s Vector 174 Occ=0.000000D+00 E= 8.598491D+00 MO Center= 3.8D-01, -1.1D+00, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.767087 2 C s 101 5.781678 4 C s 105 4.141156 4 C s 43 -3.876227 2 C s 35 3.311457 2 C s 113 -2.589445 4 C dxx 116 -2.598650 4 C dyy 118 -2.588651 4 C dzz 14 1.956140 1 C s 50 -1.920717 2 C dyy Vector 175 Occ=0.000000D+00 E= 8.697156D+00 MO Center= -1.3D+00, -3.2D-01, -6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.191995 1 C s 6 6.086551 1 C s 39 3.482193 2 C s 18 -2.925648 1 C dxx 21 -2.917963 1 C dyy 23 -2.923042 1 C dzz 43 -2.425054 2 C s 27 -2.335720 1 C dyy 24 -2.279611 1 C dxx 29 -2.249530 1 C dzz Vector 176 Occ=0.000000D+00 E= 8.739678D+00 MO Center= -8.3D-02, -6.8D-01, -4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.381703 2 C s 105 -4.902484 4 C s 10 -4.199338 1 C s 35 4.068917 2 C s 101 -3.381060 4 C s 52 -2.302818 2 C dzz 6 -2.275444 1 C s 50 -2.275550 2 C dyy 47 -2.251126 2 C dxx 58 -2.257919 2 C dzz Vector 177 Occ=0.000000D+00 E= 1.416647D+01 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.062512 3 Cl s 63 4.920521 3 Cl s 61 -3.140522 3 Cl s 84 -2.625469 3 Cl dxx 87 -2.628039 3 Cl dyy 89 -2.627700 3 Cl dzz 90 -2.041492 3 Cl dxx 93 -2.027991 3 Cl dyy 95 -2.029259 3 Cl dzz 109 1.532807 4 C s Vector 178 Occ=0.000000D+00 E= 2.580810D+01 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.625121 3 Cl pz 67 2.603761 3 Cl pz 69 -2.241065 3 Cl py 66 -2.222701 3 Cl py 73 -1.871069 3 Cl pz 43 1.704276 2 C s 72 1.595413 3 Cl py 109 -1.082306 4 C s 76 1.017788 3 Cl pz 75 -0.868994 3 Cl py Vector 179 Occ=0.000000D+00 E= 2.582936D+01 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.235144 3 Cl px 65 3.209288 3 Cl px 71 -2.307312 3 Cl px 74 1.259338 3 Cl px 69 -1.034974 3 Cl py 66 -1.026810 3 Cl py 72 0.739483 3 Cl py 70 -0.651064 3 Cl pz 67 -0.645956 3 Cl pz 77 -0.600220 3 Cl px Vector 180 Occ=0.000000D+00 E= 2.681035D+01 MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.488874 3 Cl py 69 2.485983 3 Cl py 67 2.214459 3 Cl pz 70 2.211728 3 Cl pz 39 1.965123 2 C s 72 -1.919579 3 Cl py 73 -1.709999 3 Cl pz 43 -1.369794 2 C s 75 1.349176 3 Cl py 65 1.240437 3 Cl px Vector 181 Occ=0.000000D+00 E= 3.444641D+01 MO Center= 4.5D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.040688 4 C s 101 5.618553 4 C s 39 5.305847 2 C s 97 -3.989550 4 C s 43 -3.849363 2 C s 116 -2.437889 4 C dyy 118 -2.429936 4 C dzz 113 -2.406423 4 C dxx 14 2.376681 1 C s 96 2.257490 4 C s Vector 182 Occ=0.000000D+00 E= 3.483192D+01 MO Center= -1.3D+00, -3.7D-01, -5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.635780 1 C s 6 5.470511 1 C s 2 -4.168181 1 C s 39 3.402016 2 C s 105 -3.152041 4 C s 24 -2.587108 1 C dxx 18 -2.559878 1 C dxx 21 -2.533887 1 C dyy 23 -2.544885 1 C dzz 27 -2.526614 1 C dyy Vector 183 Occ=0.000000D+00 E= 3.524161D+01 MO Center= -1.4D-01, -4.6D-01, -5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.483911 2 C s 10 -5.222011 1 C s 105 -4.869530 4 C s 35 4.089917 2 C s 43 -4.005060 2 C s 31 -3.922216 2 C s 58 -3.045466 2 C dzz 53 -2.921773 2 C dxx 56 -2.907342 2 C dyy 109 2.894742 4 C s Vector 184 Occ=0.000000D+00 E= 2.202629D+02 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.979277 3 Cl s 61 -1.767047 3 Cl s 59 -1.555155 3 Cl s 64 1.134129 3 Cl s 63 1.098635 3 Cl s 62 0.780894 3 Cl s 84 -0.620468 3 Cl dxx 87 -0.620994 3 Cl dyy 89 -0.620871 3 Cl dzz 90 -0.452844 3 Cl dxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.006835D+02 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.653562 3 Cl s 59 0.411833 3 Cl s Vector 2 Occ=1.000000D+00 E=-9.957373D+00 MO Center= -2.2D-02, -2.9D-01, -5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565859 2 C s 31 0.451133 2 C s 39 0.093477 2 C s 43 -0.037574 2 C s 35 0.026556 2 C s 53 -0.026308 2 C dxx 56 -0.025721 2 C dyy 58 -0.025292 2 C dzz Vector 3 Occ=1.000000D+00 E=-9.901789D+00 MO Center= 6.0D-01, -1.5D+00, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.565965 4 C s 97 0.451531 4 C s 105 0.061258 4 C s 101 0.035503 4 C s Vector 4 Occ=1.000000D+00 E=-9.889590D+00 MO Center= -1.5D+00, -2.7D-01, -6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565766 1 C s 2 0.451067 1 C s 10 0.070559 1 C s 6 0.035372 1 C s Vector 5 Occ=1.000000D+00 E=-9.176483D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.612596 3 Cl s 61 0.499410 3 Cl s 60 -0.326700 3 Cl s 59 -0.121737 3 Cl s Vector 6 Occ=1.000000D+00 E=-7.001283D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.831633 3 Cl py 67 0.831565 3 Cl pz 65 0.366493 3 Cl px 69 0.224366 3 Cl py 70 0.224343 3 Cl pz 68 0.098874 3 Cl px 72 0.036841 3 Cl py 73 0.036848 3 Cl pz Vector 7 Occ=1.000000D+00 E=-6.992541D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.841945 3 Cl py 65 -0.735378 3 Cl px 67 -0.517895 3 Cl pz 69 0.227080 3 Cl py 68 -0.198336 3 Cl px 70 -0.139678 3 Cl pz 72 0.037086 3 Cl py 71 -0.032385 3 Cl px Vector 8 Occ=1.000000D+00 E=-6.992339D+00 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.918006 3 Cl px 67 -0.746957 3 Cl pz 66 0.342345 3 Cl py 68 0.247590 3 Cl px 70 -0.201457 3 Cl pz 69 0.092333 3 Cl py 71 0.040414 3 Cl px 73 -0.032893 3 Cl pz Vector 9 Occ=1.000000D+00 E=-7.792452D-01 MO Center= 1.5D-01, 2.5D-01, 4.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.488974 3 Cl s 35 0.311424 2 C s 62 -0.274076 3 Cl s 64 0.190343 3 Cl s 61 -0.152823 3 Cl s 6 0.143120 1 C s 101 0.128340 4 C s 31 -0.103736 2 C s 80 0.078899 3 Cl s 60 0.074621 3 Cl s Vector 10 Occ=1.000000D+00 E=-6.903484D-01 MO Center= -1.5D-01, 1.2D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.501573 3 Cl s 62 -0.278908 3 Cl s 6 -0.250678 1 C s 64 0.222432 3 Cl s 35 -0.215878 2 C s 61 -0.154454 3 Cl s 101 -0.154943 4 C s 43 0.104540 2 C s 2 0.090801 1 C s 39 -0.084746 2 C s Vector 11 Occ=1.000000D+00 E=-6.192952D-01 MO Center= -4.3D-01, -7.6D-01, -4.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -0.318823 4 C s 6 0.312900 1 C s 105 -0.135068 4 C s 10 0.123158 1 C s 97 0.115238 4 C s 2 -0.112563 1 C s 36 -0.105709 2 C px 35 -0.103341 2 C s 63 0.087097 3 Cl s 146 0.081061 7 H s Vector 12 Occ=1.000000D+00 E=-5.195887D-01 MO Center= 1.1D-02, -7.0D-01, -3.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.308701 2 C s 101 -0.238402 4 C s 6 -0.138587 1 C s 63 -0.131275 3 Cl s 176 0.126219 10 H s 126 -0.120620 5 H s 64 -0.110577 3 Cl s 105 -0.107189 4 C s 175 0.104127 10 H s 31 -0.095645 2 C s Vector 13 Occ=1.000000D+00 E=-4.308769D-01 MO Center= -4.6D-02, -6.5D-01, -5.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 -0.171813 6 H s 38 0.161506 2 C pz 102 -0.155955 4 C px 98 -0.117086 4 C px 176 -0.116588 10 H s 9 0.111403 1 C pz 34 0.109343 2 C pz 135 -0.109091 6 H s 42 0.104480 2 C pz 146 -0.101723 7 H s Vector 14 Occ=1.000000D+00 E=-4.035559D-01 MO Center= -5.4D-01, -1.5D-01, -3.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.169415 1 C py 37 0.169083 2 C py 76 -0.155519 3 Cl pz 166 -0.148665 9 H s 64 -0.141113 3 Cl s 75 -0.137586 3 Cl py 74 -0.122669 3 Cl px 4 0.119914 1 C py 146 0.108000 7 H s 9 0.107034 1 C pz Vector 15 Occ=1.000000D+00 E=-3.869432D-01 MO Center= -3.5D-01, -8.0D-01, -1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.181107 2 C px 126 -0.179035 5 H s 103 0.164869 4 C py 7 -0.158097 1 C px 156 0.141953 8 H s 75 -0.124314 3 Cl py 32 0.119532 2 C px 99 0.119245 4 C py 125 -0.116911 5 H s 3 -0.108452 1 C px Vector 16 Occ=1.000000D+00 E=-3.410013D-01 MO Center= -2.3D-01, -5.6D-01, -2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.170788 3 Cl py 76 0.159021 3 Cl pz 136 0.147818 6 H s 36 -0.145038 2 C px 7 0.141331 1 C px 9 0.141464 1 C pz 102 0.127739 4 C px 166 -0.126182 9 H s 126 -0.124977 5 H s 66 -0.109274 3 Cl py Vector 17 Occ=1.000000D+00 E=-3.334257D-01 MO Center= -8.9D-01, -1.8D-01, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.200901 1 C py 146 0.187435 7 H s 76 0.178453 3 Cl pz 43 -0.165000 2 C s 37 -0.152356 2 C py 4 0.144050 1 C py 12 0.141570 1 C py 156 -0.141092 8 H s 145 0.132878 7 H s 103 0.123640 4 C py Vector 18 Occ=1.000000D+00 E=-3.249258D-01 MO Center= -3.8D-01, -3.6D-01, -3.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.208128 3 Cl py 43 0.166950 2 C s 9 0.141852 1 C pz 166 -0.135589 9 H s 66 -0.132568 3 Cl py 38 -0.129837 2 C pz 102 -0.130474 4 C px 136 -0.123034 6 H s 156 0.120822 8 H s 78 0.115951 3 Cl py Vector 19 Occ=1.000000D+00 E=-2.739961D-01 MO Center= 4.5D-01, 8.1D-01, 5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.383284 3 Cl px 75 -0.290451 3 Cl py 77 0.265592 3 Cl px 65 -0.237559 3 Cl px 76 0.228437 3 Cl pz 78 -0.210660 3 Cl py 66 0.180361 3 Cl py 71 0.177034 3 Cl px 79 0.153929 3 Cl pz 67 -0.141808 3 Cl pz Vector 20 Occ=1.000000D+00 E=-2.689209D-01 MO Center= 4.3D-01, 8.2D-01, 4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.352357 3 Cl px 76 -0.344550 3 Cl pz 77 0.249536 3 Cl px 79 -0.242050 3 Cl pz 65 -0.218636 3 Cl px 67 0.212880 3 Cl pz 75 0.181650 3 Cl py 71 0.163276 3 Cl px 73 -0.158732 3 Cl pz 78 0.128758 3 Cl py Vector 21 Occ=0.000000D+00 E=-1.350358D-01 MO Center= 4.9D-01, -9.0D-01, -9.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.405683 2 C s 80 -0.361289 3 Cl s 108 0.277593 4 C pz 75 0.253428 3 Cl py 104 0.253268 4 C pz 78 0.224835 3 Cl py 46 0.184178 2 C pz 107 0.184437 4 C py 100 0.173221 4 C pz 66 -0.152147 3 Cl py Vector 22 Occ=0.000000D+00 E=-2.544839D-02 MO Center= 2.6D-01, 1.1D-02, 1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.658883 2 C s 80 -1.541792 3 Cl s 45 0.619929 2 C py 46 0.547990 2 C pz 39 0.532978 2 C s 178 -0.517576 10 H s 83 0.476328 3 Cl pz 82 0.401957 3 Cl py 158 -0.380131 8 H s 168 0.370758 9 H s Vector 23 Occ=0.000000D+00 E=-1.244092D-02 MO Center= -8.6D-01, -3.1D-01, -8.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.538591 1 C s 109 1.269134 4 C s 43 -1.072125 2 C s 168 -0.958509 9 H s 178 -0.956784 10 H s 148 -0.922443 7 H s 46 -0.694741 2 C pz 158 -0.684118 8 H s 44 0.582836 2 C px 138 -0.583764 6 H s Vector 24 Occ=0.000000D+00 E= 9.440490D-03 MO Center= -4.5D-01, -5.0D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.438842 1 C s 43 -3.281696 2 C s 178 2.361307 10 H s 158 -1.602064 8 H s 138 1.042975 6 H s 46 0.881242 2 C pz 128 -0.862673 5 H s 148 -0.593365 7 H s 110 -0.527786 4 C px 177 0.489365 10 H s Vector 25 Occ=0.000000D+00 E= 1.304220D-02 MO Center= 2.0D-01, -1.4D+00, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.092750 4 C s 14 -1.896703 1 C s 138 -1.876260 6 H s 128 -1.611449 5 H s 148 1.433072 7 H s 178 1.019840 10 H s 46 0.700495 2 C pz 43 0.585163 2 C s 110 0.555267 4 C px 80 -0.480992 3 Cl s Vector 26 Occ=0.000000D+00 E= 2.642922D-02 MO Center= -9.4D-01, 2.1D-01, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.316759 1 C s 43 -3.006038 2 C s 168 -2.391342 9 H s 109 1.664715 4 C s 148 1.461210 7 H s 44 1.405093 2 C px 15 0.959447 1 C px 128 -0.789367 5 H s 158 0.750668 8 H s 16 -0.659434 1 C py Vector 27 Occ=0.000000D+00 E= 3.847594D-02 MO Center= -2.0D-01, -6.7D-01, -3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.530695 2 C s 109 -4.166662 4 C s 14 -3.893939 1 C s 138 3.491259 6 H s 178 -2.816077 10 H s 148 2.403785 7 H s 128 -1.993110 5 H s 46 -1.543244 2 C pz 112 1.438613 4 C pz 15 -1.347413 1 C px Vector 28 Occ=0.000000D+00 E= 4.652428D-02 MO Center= -6.9D-01, -8.1D-01, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.437408 5 H s 148 3.429896 7 H s 138 -3.384124 6 H s 43 3.051638 2 C s 110 2.910152 4 C px 109 -2.884519 4 C s 158 -2.765488 8 H s 16 -2.121748 1 C py 44 -1.947229 2 C px 168 -1.717153 9 H s Vector 29 Occ=0.000000D+00 E= 5.276594D-02 MO Center= -3.5D-01, -4.0D-01, 4.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 5.597111 4 C s 43 -4.850709 2 C s 168 3.999767 9 H s 158 -3.435748 8 H s 14 2.871442 1 C s 178 -2.774726 10 H s 17 2.342495 1 C pz 46 -2.207288 2 C pz 45 1.797299 2 C py 111 1.171212 4 C py Vector 30 Occ=0.000000D+00 E= 6.908470D-02 MO Center= -4.3D-01, 2.8D-01, 4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.520671 1 C s 43 -5.352065 2 C s 44 3.590455 2 C px 109 -2.693286 4 C s 15 2.642333 1 C px 80 2.627742 3 Cl s 45 -2.505625 2 C py 128 -1.872912 5 H s 46 -1.618389 2 C pz 16 1.438997 1 C py Vector 31 Occ=0.000000D+00 E= 7.296849D-02 MO Center= -2.9D-01, -5.1D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.338785 2 C s 14 -11.053069 1 C s 109 -6.068526 4 C s 44 -4.384876 2 C px 178 3.111726 10 H s 15 -3.076236 1 C px 45 -2.269010 2 C py 46 2.231760 2 C pz 110 2.079409 4 C px 17 -1.809140 1 C pz Vector 32 Occ=0.000000D+00 E= 8.391916D-02 MO Center= 3.2D-01, 3.2D-01, -1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.195399 2 C s 109 -11.992297 4 C s 14 -7.495040 1 C s 45 -4.793270 2 C py 46 3.458809 2 C pz 111 -3.355177 4 C py 178 2.930049 10 H s 110 2.768656 4 C px 15 -2.206255 1 C px 138 -1.981621 6 H s Vector 33 Occ=0.000000D+00 E= 9.458281D-02 MO Center= 1.1D-01, -2.0D-01, -6.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.688037 4 C s 14 -4.006595 1 C s 44 -3.951500 2 C px 45 3.222034 2 C py 128 -2.426247 5 H s 158 2.050568 8 H s 138 1.866127 6 H s 43 -1.801853 2 C s 10 -1.282260 1 C s 148 -1.284523 7 H s Vector 34 Occ=0.000000D+00 E= 1.048344D-01 MO Center= -5.2D-01, 3.9D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.238232 1 C s 109 -7.996910 4 C s 43 -7.937793 2 C s 45 -6.294632 2 C py 15 3.978467 1 C px 80 3.133557 3 Cl s 44 2.876510 2 C px 16 2.597381 1 C py 83 -1.843825 3 Cl pz 111 -1.787863 4 C py Vector 35 Occ=0.000000D+00 E= 1.078648D-01 MO Center= -3.3D-01, 1.2D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.086652 2 C s 109 -8.364694 4 C s 80 -6.544608 3 Cl s 46 5.929416 2 C pz 14 -3.589816 1 C s 17 -3.309299 1 C pz 158 2.400734 8 H s 82 2.345629 3 Cl py 138 1.926771 6 H s 105 -1.284913 4 C s Vector 36 Occ=0.000000D+00 E= 1.139770D-01 MO Center= 3.1D-02, -7.6D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.772212 4 C s 14 -9.990635 1 C s 43 -8.229723 2 C s 44 -6.147152 2 C px 111 3.101538 4 C py 45 2.921962 2 C py 148 2.820209 7 H s 46 -2.474165 2 C pz 80 2.361617 3 Cl s 112 -2.314854 4 C pz Vector 37 Occ=0.000000D+00 E= 1.171235D-01 MO Center= -3.8D-01, 6.8D-02, -9.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.467641 2 C s 14 6.529983 1 C s 80 -4.391566 3 Cl s 168 -2.714683 9 H s 148 -2.227573 7 H s 105 -2.179819 4 C s 138 -2.161527 6 H s 109 -1.908117 4 C s 178 -1.861519 10 H s 158 -1.775390 8 H s Vector 38 Occ=0.000000D+00 E= 1.197783D-01 MO Center= 4.7D-01, -9.0D-01, -3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.293322 2 C s 109 -16.961982 4 C s 44 6.395982 2 C px 111 -6.223506 4 C py 80 -5.178478 3 Cl s 46 4.427384 2 C pz 14 2.683486 1 C s 158 2.664438 8 H s 178 -2.376974 10 H s 15 2.036091 1 C px Vector 39 Occ=0.000000D+00 E= 1.288952D-01 MO Center= -7.6D-01, -5.5D-01, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.660586 1 C s 43 -9.477461 2 C s 178 4.942911 10 H s 158 -4.052820 8 H s 44 2.868604 2 C px 128 -2.718073 5 H s 110 -2.480088 4 C px 46 2.105142 2 C pz 148 -2.027985 7 H s 138 1.847512 6 H s Vector 40 Occ=0.000000D+00 E= 1.340767D-01 MO Center= 3.6D-01, -1.7D+00, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.542989 1 C s 44 6.374326 2 C px 128 -5.498893 5 H s 15 5.368353 1 C px 111 -4.911245 4 C py 138 -4.455717 6 H s 148 3.548151 7 H s 43 -3.439706 2 C s 110 2.912488 4 C px 16 -2.821573 1 C py Vector 41 Occ=0.000000D+00 E= 1.411375D-01 MO Center= -1.2D-02, -9.5D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.341116 1 C s 43 -15.070429 2 C s 44 8.030960 2 C px 109 -7.287775 4 C s 15 6.058677 1 C px 46 -5.069711 2 C pz 105 3.588349 4 C s 178 -3.289351 10 H s 17 2.777074 1 C pz 158 -2.117641 8 H s Vector 42 Occ=0.000000D+00 E= 1.467745D-01 MO Center= 1.1D-01, -1.2D+00, -6.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.257166 2 C s 14 -12.245372 1 C s 109 -9.197781 4 C s 138 7.915186 6 H s 128 -6.411293 5 H s 178 -5.441430 10 H s 110 -5.409871 4 C px 112 4.859541 4 C pz 46 -3.930714 2 C pz 15 -3.657930 1 C px Vector 43 Occ=0.000000D+00 E= 1.528368D-01 MO Center= -1.5D+00, -5.8D-01, -8.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 14.508448 4 C s 43 -10.199756 2 C s 110 -6.948367 4 C px 148 -6.330918 7 H s 168 6.345190 9 H s 128 -5.507641 5 H s 46 -5.429689 2 C pz 16 5.386520 1 C py 138 5.117100 6 H s 178 -3.278726 10 H s Vector 44 Occ=0.000000D+00 E= 1.575046D-01 MO Center= -1.2D+00, -5.1D-01, -3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.217143 2 C s 14 -17.866272 1 C s 109 -16.841885 4 C s 80 -8.322846 3 Cl s 158 -6.679746 8 H s 168 5.597037 9 H s 17 5.226696 1 C pz 44 -5.114733 2 C px 110 3.766610 4 C px 148 3.740941 7 H s Vector 45 Occ=0.000000D+00 E= 1.693396D-01 MO Center= -8.0D-01, -4.1D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -13.593844 4 C s 43 12.538657 2 C s 14 -5.127893 1 C s 45 -4.926936 2 C py 46 4.876995 2 C pz 178 4.414316 10 H s 111 -3.472143 4 C py 158 2.865070 8 H s 128 -2.276130 5 H s 80 -1.834137 3 Cl s Vector 46 Occ=0.000000D+00 E= 1.867654D-01 MO Center= -4.5D-01, -5.4D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.917768 1 C s 43 -18.754019 2 C s 44 10.110071 2 C px 80 6.991008 3 Cl s 45 -5.265729 2 C py 15 5.197175 1 C px 109 -5.118165 4 C s 112 3.493864 4 C pz 110 -3.339434 4 C px 128 -3.245173 5 H s Vector 47 Occ=0.000000D+00 E= 1.986559D-01 MO Center= -6.4D-01, -7.7D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 39.945076 2 C s 109 -22.777540 4 C s 14 -16.375496 1 C s 110 8.219372 4 C px 45 -6.716711 2 C py 46 6.127201 2 C pz 44 -5.045306 2 C px 138 -4.814756 6 H s 111 -4.491214 4 C py 15 -4.266351 1 C px Vector 48 Occ=0.000000D+00 E= 2.188993D-01 MO Center= 4.1D-01, -3.3D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 21.509024 4 C s 80 -17.573904 3 Cl s 45 8.965319 2 C py 46 5.007834 2 C pz 43 -4.241406 2 C s 82 4.047538 3 Cl py 83 3.602492 3 Cl pz 168 3.434412 9 H s 111 3.356647 4 C py 64 3.014399 3 Cl s Vector 49 Occ=0.000000D+00 E= 2.414563D-01 MO Center= 1.5D-01, -5.5D-01, -3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.535536 2 C s 109 -15.485489 4 C s 44 7.517419 2 C px 14 -5.798797 1 C s 111 -5.800688 4 C py 80 -5.134717 3 Cl s 128 -4.317075 5 H s 112 4.234488 4 C pz 45 -4.111801 2 C py 177 -3.332743 10 H s Vector 50 Occ=0.000000D+00 E= 2.571896D-01 MO Center= -6.0D-01, -2.1D-01, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.187006 2 C s 14 -22.400571 1 C s 109 -8.932557 4 C s 10 -7.803642 1 C s 39 7.545766 2 C s 178 -4.668154 10 H s 148 3.984255 7 H s 105 -3.710996 4 C s 147 3.292788 7 H s 177 -3.018989 10 H s Vector 51 Occ=0.000000D+00 E= 2.624506D-01 MO Center= 1.3D-01, -8.9D-01, -2.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.740858 4 C s 110 -9.473902 4 C px 14 -9.368376 1 C s 46 -7.325590 2 C pz 138 6.199002 6 H s 43 -4.652788 2 C s 45 4.403472 2 C py 15 -4.163655 1 C px 178 -3.991248 10 H s 137 3.891900 6 H s Vector 52 Occ=0.000000D+00 E= 3.004041D-01 MO Center= -5.9D-01, -2.4D-01, -6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 47.176085 2 C s 109 -19.042116 4 C s 80 -17.495086 3 Cl s 46 6.761164 2 C pz 177 -5.086513 10 H s 157 -4.950298 8 H s 14 4.775746 1 C s 111 -4.237587 4 C py 167 -3.403649 9 H s 110 3.306301 4 C px Vector 53 Occ=0.000000D+00 E= 3.528050D-01 MO Center= -2.1D-01, 2.1D-01, 6.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.425586 2 C s 10 -6.561188 1 C s 109 -6.369890 4 C s 14 -5.153418 1 C s 80 -4.725840 3 Cl s 44 -4.265218 2 C px 110 4.207678 4 C px 46 3.946799 2 C pz 128 2.462041 5 H s 138 -2.388486 6 H s Vector 54 Occ=0.000000D+00 E= 3.591834D-01 MO Center= 3.6D-01, 2.4D-01, 2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.975270 2 C s 105 -6.618624 4 C s 80 -3.150416 3 Cl s 101 2.263530 4 C s 82 1.985469 3 Cl py 167 -1.866794 9 H s 46 1.838455 2 C pz 107 -1.801238 4 C py 64 1.557916 3 Cl s 119 1.369335 4 C dxx Vector 55 Occ=0.000000D+00 E= 3.781718D-01 MO Center= 4.9D-01, 9.2D-01, 8.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.857391 2 C s 109 -5.549538 4 C s 39 -5.481118 2 C s 14 -4.619811 1 C s 46 -3.454081 2 C pz 64 3.352404 3 Cl s 178 -2.952518 10 H s 105 2.635463 4 C s 138 2.256494 6 H s 44 2.211232 2 C px Vector 56 Occ=0.000000D+00 E= 3.994943D-01 MO Center= -3.0D-01, -2.3D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 17.315466 4 C s 43 -13.331265 2 C s 45 4.395959 2 C py 110 -3.768844 4 C px 46 -3.447892 2 C pz 10 3.053891 1 C s 157 2.899038 8 H s 14 -2.654579 1 C s 158 2.631959 8 H s 111 2.341801 4 C py Vector 57 Occ=0.000000D+00 E= 4.049609D-01 MO Center= -2.4D-01, -2.4D-01, -1.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.674818 2 C s 10 7.618280 1 C s 14 -7.486970 1 C s 39 -5.684531 2 C s 44 -4.076034 2 C px 80 -3.251066 3 Cl s 128 3.111769 5 H s 110 2.922871 4 C px 112 -2.593527 4 C pz 46 2.492544 2 C pz Vector 58 Occ=0.000000D+00 E= 4.084791D-01 MO Center= -3.5D-01, 1.8D-01, 5.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.246436 1 C s 109 7.119044 4 C s 43 -6.095108 2 C s 138 -3.025533 6 H s 128 2.862976 5 H s 45 2.763198 2 C py 147 -2.450223 7 H s 158 -2.349513 8 H s 111 2.235301 4 C py 110 2.209979 4 C px Vector 59 Occ=0.000000D+00 E= 4.240200D-01 MO Center= -3.4D-01, 2.2D-01, -5.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.975592 1 C s 109 -7.128788 4 C s 44 4.870059 2 C px 105 3.719221 4 C s 10 -3.536016 1 C s 80 -2.345814 3 Cl s 15 2.065573 1 C px 64 1.653698 3 Cl s 147 -1.621244 7 H s 41 1.595029 2 C py Vector 60 Occ=0.000000D+00 E= 4.313458D-01 MO Center= 2.5D-01, 5.7D-01, 3.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.293552 2 C s 14 4.715183 1 C s 43 -3.467228 2 C s 105 -3.408885 4 C s 109 2.317738 4 C s 138 -2.012182 6 H s 44 1.990179 2 C px 10 -1.558411 1 C s 15 1.521439 1 C px 35 -1.479962 2 C s Vector 61 Occ=0.000000D+00 E= 4.389965D-01 MO Center= 1.8D-01, 2.0D-01, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.318828 2 C s 14 -10.666461 1 C s 109 -10.065665 4 C s 80 -5.972905 3 Cl s 46 5.068459 2 C pz 44 -3.292592 2 C px 105 -3.180409 4 C s 45 -2.545940 2 C py 178 2.375952 10 H s 15 -2.252820 1 C px Vector 62 Occ=0.000000D+00 E= 4.566330D-01 MO Center= 4.3D-01, -3.7D-01, 3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.100169 2 C s 109 -6.040319 4 C s 39 -5.522515 2 C s 46 4.888205 2 C pz 64 -3.554033 3 Cl s 45 -3.330085 2 C py 14 2.841441 1 C s 178 2.779990 10 H s 111 -2.752773 4 C py 110 2.316482 4 C px Vector 63 Occ=0.000000D+00 E= 4.584392D-01 MO Center= -6.7D-01, -3.5D-01, -4.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.973299 2 C s 10 -4.903651 1 C s 14 -4.690445 1 C s 80 -3.598073 3 Cl s 178 -3.397221 10 H s 177 -3.011919 10 H s 105 -2.927926 4 C s 46 -2.876610 2 C pz 39 2.853643 2 C s 17 2.536280 1 C pz Vector 64 Occ=0.000000D+00 E= 4.885514D-01 MO Center= -3.3D-01, -2.4D-01, -3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.189101 2 C s 80 -4.616668 3 Cl s 110 3.994497 4 C px 39 3.809053 2 C s 138 -3.681697 6 H s 105 -3.608720 4 C s 16 -3.362081 1 C py 46 3.140985 2 C pz 178 2.472086 10 H s 14 2.186591 1 C s Vector 65 Occ=0.000000D+00 E= 5.040263D-01 MO Center= -2.7D-01, -1.1D+00, -7.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -11.623436 2 C s 10 10.902940 1 C s 6 -3.100855 1 C s 46 3.038954 2 C pz 35 2.973915 2 C s 167 -2.841170 9 H s 43 2.826279 2 C s 80 -2.826730 3 Cl s 177 2.439736 10 H s 127 -2.249623 5 H s Vector 66 Occ=0.000000D+00 E= 5.120154D-01 MO Center= -2.2D-02, -8.6D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.684236 4 C s 43 -4.016223 2 C s 101 -3.351410 4 C s 80 -3.288634 3 Cl s 10 3.075817 1 C s 64 3.058522 3 Cl s 14 2.657547 1 C s 39 2.020428 2 C s 122 -1.911261 4 C dyy 168 1.822681 9 H s Vector 67 Occ=0.000000D+00 E= 5.236366D-01 MO Center= -9.4D-01, -5.3D-01, -6.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.263461 2 C s 14 -8.741318 1 C s 39 -6.707944 2 C s 80 -4.040821 3 Cl s 167 2.968272 9 H s 13 2.884761 1 C pz 44 -2.754891 2 C px 158 2.540508 8 H s 64 2.030103 3 Cl s 110 1.836524 4 C px Vector 68 Occ=0.000000D+00 E= 5.284323D-01 MO Center= -1.2D+00, 3.2D-01, -8.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.292433 1 C s 43 -5.369122 2 C s 39 -4.633398 2 C s 147 -3.102026 7 H s 148 2.666779 7 H s 6 -2.604065 1 C s 109 2.557513 4 C s 12 2.230903 1 C py 177 2.148656 10 H s 137 1.812876 6 H s Vector 69 Occ=0.000000D+00 E= 5.346957D-01 MO Center= 2.2D-01, -8.6D-01, -1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.192498 4 C s 105 -4.377051 4 C s 14 -3.417947 1 C s 40 2.799088 2 C px 137 2.553605 6 H s 11 2.511484 1 C px 10 2.423425 1 C s 110 -2.314314 4 C px 15 -2.162808 1 C px 128 -1.999149 5 H s Vector 70 Occ=0.000000D+00 E= 5.440639D-01 MO Center= -1.6D-01, -3.4D-01, -2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 5.913657 3 Cl s 105 -5.710104 4 C s 14 -4.653031 1 C s 109 -3.998625 4 C s 64 -3.567537 3 Cl s 44 -3.465558 2 C px 127 2.304935 5 H s 12 -2.164909 1 C py 137 2.143850 6 H s 43 2.073809 2 C s Vector 71 Occ=0.000000D+00 E= 5.517203D-01 MO Center= -8.5D-01, -7.8D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.286304 2 C s 39 8.964687 2 C s 80 -5.578820 3 Cl s 105 -5.100591 4 C s 109 -4.794784 4 C s 11 -3.648442 1 C px 177 -3.061142 10 H s 44 2.923822 2 C px 111 -2.590602 4 C py 128 -2.536483 5 H s Vector 72 Occ=0.000000D+00 E= 5.581934D-01 MO Center= -1.5D-01, -1.2D+00, -8.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.518732 2 C s 109 -9.670382 4 C s 14 -8.732684 1 C s 64 -4.244255 3 Cl s 15 -2.556369 1 C px 107 -2.267054 4 C py 10 -2.254274 1 C s 45 -2.239842 2 C py 128 1.980941 5 H s 44 -1.852408 2 C px Vector 73 Occ=0.000000D+00 E= 5.684095D-01 MO Center= 1.8D-01, -6.1D-01, -6.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.032952 2 C s 14 -17.416051 1 C s 109 -9.727524 4 C s 39 8.890768 2 C s 177 -5.482087 10 H s 10 -5.333190 1 C s 64 -3.604284 3 Cl s 105 -3.186476 4 C s 15 -2.976167 1 C px 80 -2.661356 3 Cl s Vector 74 Occ=0.000000D+00 E= 5.921912D-01 MO Center= -6.1D-01, -2.9D-01, -3.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.333376 2 C s 109 -14.865179 4 C s 10 8.051145 1 C s 64 -6.188024 3 Cl s 14 6.064830 1 C s 157 -4.682688 8 H s 45 -4.090156 2 C py 167 -3.178250 9 H s 110 2.757872 4 C px 147 -2.543361 7 H s Vector 75 Occ=0.000000D+00 E= 5.988485D-01 MO Center= 4.4D-01, -1.3D+00, -1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.996759 1 C s 43 -5.813998 2 C s 44 5.824945 2 C px 39 5.592741 2 C s 110 -5.035750 4 C px 46 -4.396941 2 C pz 137 4.395635 6 H s 127 -4.161135 5 H s 177 -3.280922 10 H s 112 2.964451 4 C pz Vector 76 Occ=0.000000D+00 E= 6.232662D-01 MO Center= -2.2D-01, -2.8D-01, -3.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.210836 2 C s 80 -12.577061 3 Cl s 105 -8.098717 4 C s 39 5.985492 2 C s 10 5.667256 1 C s 46 4.661175 2 C pz 157 -4.290263 8 H s 45 3.720557 2 C py 107 -3.537549 4 C py 147 -3.391209 7 H s Vector 77 Occ=0.000000D+00 E= 6.603645D-01 MO Center= 8.9D-02, -6.8D-01, -3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.386770 2 C s 109 -17.299323 4 C s 39 -13.452070 2 C s 105 10.426879 4 C s 10 -4.511172 1 C s 111 -4.169117 4 C py 110 4.039604 4 C px 80 -4.016092 3 Cl s 35 3.979036 2 C s 107 3.847240 4 C py Vector 78 Occ=0.000000D+00 E= 6.738791D-01 MO Center= -4.2D-01, -5.7D-01, -4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.913423 2 C s 39 -13.104015 2 C s 10 10.537041 1 C s 14 -9.498012 1 C s 109 -8.565002 4 C s 40 4.157381 2 C px 35 3.354535 2 C s 44 -3.076776 2 C px 11 2.855350 1 C px 105 2.592705 4 C s Vector 79 Occ=0.000000D+00 E= 7.126682D-01 MO Center= -2.9D-01, 4.6D-02, -2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.144072 2 C s 39 -12.574030 2 C s 14 -12.099500 1 C s 10 7.726224 1 C s 105 4.381777 4 C s 109 -4.145777 4 C s 35 3.430761 2 C s 11 2.701844 1 C px 15 -2.625363 1 C px 40 2.054726 2 C px Vector 80 Occ=0.000000D+00 E= 7.402802D-01 MO Center= -1.7D-01, -6.4D-01, -5.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.878473 1 C s 105 -3.603573 4 C s 39 3.463449 2 C s 109 3.221317 4 C s 80 -2.498415 3 Cl s 106 -2.098895 4 C px 64 2.018920 3 Cl s 136 1.701840 6 H s 147 -1.673631 7 H s 12 1.632343 1 C py Vector 81 Occ=0.000000D+00 E= 7.674488D-01 MO Center= -3.5D-02, 1.5D-01, 1.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.113054 2 C s 39 -6.544317 2 C s 64 6.266999 3 Cl s 80 -5.760816 3 Cl s 63 -2.392613 3 Cl s 35 1.910369 2 C s 83 1.575968 3 Cl pz 93 -1.421584 3 Cl dyy 82 1.346221 3 Cl py 90 -1.243939 3 Cl dxx Vector 82 Occ=0.000000D+00 E= 7.697614D-01 MO Center= -1.6D-01, -1.9D-01, -3.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.505849 2 C s 43 -9.572067 2 C s 10 -6.497422 1 C s 64 -6.263503 3 Cl s 14 6.181735 1 C s 80 3.439474 3 Cl s 35 -2.733126 2 C s 105 2.310675 4 C s 63 2.269364 3 Cl s 6 1.715482 1 C s Vector 83 Occ=0.000000D+00 E= 8.334735D-01 MO Center= -8.0D-01, -4.9D-01, -4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.294231 2 C s 80 -2.513368 3 Cl s 44 1.578843 2 C px 109 -1.561063 4 C s 40 -1.336587 2 C px 42 -1.298203 2 C pz 106 1.284388 4 C px 136 -1.259229 6 H s 128 -1.156047 5 H s 41 1.068676 2 C py Vector 84 Occ=0.000000D+00 E= 8.833679D-01 MO Center= 1.6D-01, -1.4D+00, -9.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.009394 4 C px 40 -2.084827 2 C px 136 -1.741591 6 H s 44 1.635696 2 C px 110 -1.527224 4 C px 14 1.456710 1 C s 138 1.417578 6 H s 108 -1.391230 4 C pz 128 -1.268196 5 H s 126 1.178586 5 H s Vector 85 Occ=0.000000D+00 E= 9.089010D-01 MO Center= 1.7D-01, -9.6D-01, -1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.834462 2 C s 109 -6.395736 4 C s 10 -4.532326 1 C s 105 3.595996 4 C s 64 3.476288 3 Cl s 39 -3.257424 2 C s 42 -2.672954 2 C pz 80 -2.418807 3 Cl s 46 1.588937 2 C pz 40 -1.547536 2 C px Vector 86 Occ=0.000000D+00 E= 9.398010D-01 MO Center= -5.0D-01, -3.0D-01, -5.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 4.587111 2 C pz 39 4.047651 2 C s 40 -3.821961 2 C px 41 -2.529041 2 C py 106 2.499299 4 C px 177 2.488839 10 H s 105 -2.458039 4 C s 176 2.367642 10 H s 11 -2.090550 1 C px 10 -1.982454 1 C s Vector 87 Occ=0.000000D+00 E= 9.546675D-01 MO Center= -5.1D-01, -7.4D-01, -4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.198484 2 C s 43 -4.978765 2 C s 105 -4.969132 4 C s 41 -3.116814 2 C py 14 2.685626 1 C s 109 2.613777 4 C s 10 -2.434289 1 C s 46 -2.272681 2 C pz 110 -2.232784 4 C px 64 1.880398 3 Cl s Vector 88 Occ=0.000000D+00 E= 9.817212D-01 MO Center= 3.8D-02, -6.0D-01, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -5.216052 3 Cl s 39 5.103014 2 C s 14 2.920935 1 C s 35 -2.055161 2 C s 63 1.798893 3 Cl s 177 -1.707662 10 H s 58 -1.515769 2 C dzz 41 1.466286 2 C py 107 1.253454 4 C py 78 1.157037 3 Cl py Vector 89 Occ=0.000000D+00 E= 1.010636D+00 MO Center= -7.4D-01, -4.9D-01, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.199752 2 C s 105 -3.694037 4 C s 39 3.106528 2 C s 109 -2.921480 4 C s 12 -2.339831 1 C py 80 -1.764816 3 Cl s 146 1.578348 7 H s 101 1.462794 4 C s 16 1.285101 1 C py 64 -1.274332 3 Cl s Vector 90 Occ=0.000000D+00 E= 1.031707D+00 MO Center= -1.1D-01, -1.0D+00, -1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.565830 1 C s 109 -2.061806 4 C s 43 -1.919145 2 C s 64 1.914533 3 Cl s 10 -1.862586 1 C s 41 1.515407 2 C py 12 -1.393482 1 C py 40 -1.298034 2 C px 128 1.271334 5 H s 126 -1.135135 5 H s Vector 91 Occ=0.000000D+00 E= 1.090009D+00 MO Center= -1.0D+00, -3.4D-01, -4.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.230075 2 C s 13 -3.964667 1 C pz 10 -3.702630 1 C s 42 3.652227 2 C pz 39 3.041347 2 C s 14 -2.749834 1 C s 64 -1.996319 3 Cl s 166 -1.917870 9 H s 6 1.838277 1 C s 17 1.664364 1 C pz Vector 92 Occ=0.000000D+00 E= 1.108584D+00 MO Center= -8.4D-01, -4.0D-01, -4.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.826418 2 C s 39 6.958295 2 C s 14 -4.800498 1 C s 105 -4.562769 4 C s 64 -3.478594 3 Cl s 41 -2.958789 2 C py 10 -2.613432 1 C s 44 -2.588945 2 C px 40 2.313508 2 C px 80 -1.925920 3 Cl s Vector 93 Occ=0.000000D+00 E= 1.123668D+00 MO Center= -5.5D-01, -8.1D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.984643 2 C s 109 -4.478399 4 C s 41 4.057757 2 C py 64 -3.297234 3 Cl s 10 -3.273388 1 C s 46 2.810517 2 C pz 45 -2.418860 2 C py 12 -2.321360 1 C py 13 1.911122 1 C pz 101 1.862952 4 C s Vector 94 Occ=0.000000D+00 E= 1.143442D+00 MO Center= -1.9D-01, -7.9D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.987254 2 C s 39 -4.307097 2 C s 14 -4.055715 1 C s 109 -3.329392 4 C s 42 -2.682119 2 C pz 41 2.376758 2 C py 35 1.984898 2 C s 12 -1.667673 1 C py 176 -1.507064 10 H s 64 1.390399 3 Cl s Vector 95 Occ=0.000000D+00 E= 1.165607D+00 MO Center= -6.1D-01, -4.8D-01, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.842547 1 C s 39 -4.581718 2 C s 105 -3.097410 4 C s 101 2.867304 4 C s 46 2.777799 2 C pz 6 -2.071005 1 C s 178 1.999718 10 H s 119 1.889089 4 C dxx 27 -1.786854 1 C dyy 124 1.789163 4 C dzz Vector 96 Occ=0.000000D+00 E= 1.197346D+00 MO Center= -3.0D-01, -8.3D-01, -4.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.223168 2 C s 105 -10.294188 4 C s 39 8.002663 2 C s 10 -5.141480 1 C s 109 -5.071967 4 C s 14 -4.457185 1 C s 107 -3.603133 4 C py 101 3.522129 4 C s 80 -3.035948 3 Cl s 124 2.630384 4 C dzz Vector 97 Occ=0.000000D+00 E= 1.209894D+00 MO Center= -6.3D-01, -5.9D-01, -5.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.588234 1 C s 105 -5.193685 4 C s 11 3.198159 1 C px 40 2.884501 2 C px 6 -2.709069 1 C s 29 -2.668101 1 C dzz 43 2.578299 2 C s 27 -1.812672 1 C dyy 157 -1.809011 8 H s 44 -1.736751 2 C px Vector 98 Occ=0.000000D+00 E= 1.237917D+00 MO Center= -1.2D-01, -6.9D-01, -5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.777528 2 C s 10 -4.050675 1 C s 109 -3.969587 4 C s 40 -3.939715 2 C px 105 3.502686 4 C s 11 -2.897803 1 C px 39 -2.194867 2 C s 107 2.178112 4 C py 110 1.942606 4 C px 24 -1.753504 1 C dxx Vector 99 Occ=0.000000D+00 E= 1.265828D+00 MO Center= -8.4D-01, -5.9D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.792542 4 C s 10 -3.530439 1 C s 41 3.371735 2 C py 107 3.311987 4 C py 14 3.205104 1 C s 43 -3.185359 2 C s 80 2.654659 3 Cl s 109 -2.640730 4 C s 44 2.436639 2 C px 39 -2.292789 2 C s Vector 100 Occ=0.000000D+00 E= 1.270281D+00 MO Center= -4.4D-01, -7.4D-01, -4.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.704385 2 C s 109 -5.731473 4 C s 39 -5.385210 2 C s 105 3.674281 4 C s 10 -2.861395 1 C s 14 -2.580117 1 C s 58 2.462985 2 C dzz 35 2.325580 2 C s 41 1.990812 2 C py 106 -1.795393 4 C px Vector 101 Occ=0.000000D+00 E= 1.312922D+00 MO Center= -6.7D-01, -3.5D-01, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.073065 1 C s 39 -3.958835 2 C s 40 -3.001487 2 C px 10 -2.591828 1 C s 119 2.242866 4 C dxx 136 -2.173554 6 H s 101 1.968146 4 C s 122 1.548952 4 C dyy 11 1.535083 1 C px 107 1.352114 4 C py Vector 102 Occ=0.000000D+00 E= 1.333150D+00 MO Center= -3.3D-01, -4.3D-01, -5.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.451405 2 C s 39 -3.086683 2 C s 10 -2.816026 1 C s 109 -2.774947 4 C s 6 2.215901 1 C s 24 1.959334 1 C dxx 40 1.886502 2 C px 58 1.580988 2 C dzz 29 1.460921 1 C dzz 64 1.448678 3 Cl s Vector 103 Occ=0.000000D+00 E= 1.363207D+00 MO Center= -7.0D-01, -5.0D-01, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.281614 2 C s 39 -3.962688 2 C s 146 -3.194544 7 H s 101 2.812242 4 C s 119 2.721011 4 C dxx 41 2.628878 2 C py 177 -2.343620 10 H s 14 -2.245213 1 C s 27 2.229455 1 C dyy 42 -2.114878 2 C pz Vector 104 Occ=0.000000D+00 E= 1.381419D+00 MO Center= -3.4D-01, -8.3D-01, -4.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.257504 2 C s 39 -7.750987 2 C s 14 -4.864603 1 C s 109 -4.326967 4 C s 40 3.773593 2 C px 35 3.167756 2 C s 56 3.001013 2 C dyy 80 -2.905624 3 Cl s 6 2.799949 1 C s 29 2.592059 1 C dzz Vector 105 Occ=0.000000D+00 E= 1.400104D+00 MO Center= -4.3D-01, -1.2D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.420115 2 C s 39 6.752026 2 C s 109 -6.371834 4 C s 177 -3.863661 10 H s 14 -2.837903 1 C s 80 -2.656064 3 Cl s 40 -2.194011 2 C px 28 -2.013670 1 C dyz 10 -1.917697 1 C s 111 -1.498154 4 C py Vector 106 Occ=0.000000D+00 E= 1.411089D+00 MO Center= 3.1D-01, -1.3D+00, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.104894 2 C s 43 -5.457791 2 C s 109 4.652123 4 C s 10 -4.267579 1 C s 137 -2.810729 6 H s 35 -2.671807 2 C s 105 -2.610274 4 C s 106 2.356946 4 C px 56 -2.135101 2 C dyy 53 -1.968004 2 C dxx Vector 107 Occ=0.000000D+00 E= 1.424785D+00 MO Center= -7.0D-01, -8.9D-01, -5.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 5.328246 4 C s 105 -4.629169 4 C s 43 -4.066162 2 C s 166 3.036075 9 H s 156 -2.653342 8 H s 122 2.614047 4 C dyy 13 2.544844 1 C pz 28 -2.542668 1 C dyz 101 2.545967 4 C s 126 -2.543956 5 H s Vector 108 Occ=0.000000D+00 E= 1.438965D+00 MO Center= -2.5D-01, -7.9D-01, -2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.164741 1 C s 43 -8.207763 2 C s 6 -4.200808 1 C s 29 -3.969910 1 C dzz 109 3.466955 4 C s 166 2.949792 9 H s 24 -2.898371 1 C dxx 27 -2.892278 1 C dyy 80 2.865894 3 Cl s 46 -1.846772 2 C pz Vector 109 Occ=0.000000D+00 E= 1.459763D+00 MO Center= -3.8D-01, -1.1D+00, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.181355 1 C s 43 6.475806 2 C s 6 -4.959969 1 C s 39 -4.845880 2 C s 105 4.591811 4 C s 29 -3.886265 1 C dzz 156 3.236423 8 H s 27 -3.061595 1 C dyy 35 3.035214 2 C s 24 -2.956777 1 C dxx Vector 110 Occ=0.000000D+00 E= 1.502697D+00 MO Center= -5.7D-01, -5.4D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.757024 2 C s 43 -9.070192 2 C s 109 8.654866 4 C s 105 -8.498159 4 C s 10 -7.771776 1 C s 14 -3.611181 1 C s 157 3.378155 8 H s 35 -3.279701 2 C s 53 -3.176265 2 C dxx 58 -2.950407 2 C dzz Vector 111 Occ=0.000000D+00 E= 1.521021D+00 MO Center= -3.6D-01, -5.5D-01, -5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.608326 2 C s 10 -5.099359 1 C s 26 -3.149900 1 C dxz 105 3.058785 4 C s 56 -2.669179 2 C dyy 43 -2.506301 2 C s 55 -2.515477 2 C dxz 58 -1.967935 2 C dzz 35 -1.948669 2 C s 166 1.845168 9 H s Vector 112 Occ=0.000000D+00 E= 1.539251D+00 MO Center= -9.9D-01, -3.2D-01, -4.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.576325 2 C s 105 -10.226052 4 C s 14 3.691735 1 C s 43 3.560413 2 C s 10 3.309925 1 C s 54 -2.840299 2 C dxy 80 -2.842072 3 Cl s 157 -2.790421 8 H s 41 -2.637255 2 C py 11 -2.552452 1 C px Vector 113 Occ=0.000000D+00 E= 1.554786D+00 MO Center= -7.1D-01, -4.2D-01, -4.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.223388 2 C s 43 -13.231534 2 C s 14 10.056559 1 C s 10 -7.010685 1 C s 35 -5.707659 2 C s 176 4.766330 10 H s 58 -4.473984 2 C dzz 6 4.426870 1 C s 56 -3.567014 2 C dyy 53 -3.197164 2 C dxx Vector 114 Occ=0.000000D+00 E= 1.653072D+00 MO Center= -1.9D-01, -7.4D-01, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.683518 2 C s 109 -5.234499 4 C s 136 5.241033 6 H s 64 -5.099759 3 Cl s 119 -4.562723 4 C dxx 176 -3.944788 10 H s 57 -3.252763 2 C dyz 101 -3.221789 4 C s 10 -2.968548 1 C s 27 2.639154 1 C dyy Vector 115 Occ=0.000000D+00 E= 1.694350D+00 MO Center= -2.1D-02, -3.8D-01, -3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.473979 1 C s 64 5.122432 3 Cl s 80 -4.485757 3 Cl s 126 -4.404847 5 H s 54 3.480520 2 C dxy 6 3.426047 1 C s 123 -3.366015 4 C dyz 101 3.031507 4 C s 53 -3.014495 2 C dxx 120 2.531803 4 C dxy Vector 116 Occ=0.000000D+00 E= 1.752096D+00 MO Center= 3.4D-01, 3.9D-01, 3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 14.285760 3 Cl s 39 -6.748569 2 C s 80 -5.069674 3 Cl s 90 -4.318491 3 Cl dxx 93 -4.320634 3 Cl dyy 95 -4.337549 3 Cl dzz 35 3.426874 2 C s 53 3.292126 2 C dxx 58 2.731895 2 C dzz 56 2.496542 2 C dyy Vector 117 Occ=0.000000D+00 E= 2.232182D+00 MO Center= 4.6D-01, 9.2D-01, 6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.243880 4 C s 43 -1.679230 2 C s 14 -1.468388 1 C s 74 -1.427615 3 Cl px 75 1.388254 3 Cl py 71 1.273022 3 Cl px 72 -1.239339 3 Cl py 78 -0.915203 3 Cl py 77 0.869933 3 Cl px 76 -0.792034 3 Cl pz Vector 118 Occ=0.000000D+00 E= 2.244229D+00 MO Center= 5.1D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.530456 2 C s 39 -2.597374 2 C s 76 1.504975 3 Cl pz 74 -1.431973 3 Cl px 14 -1.403381 1 C s 73 -1.344231 3 Cl pz 71 1.263868 3 Cl px 80 -1.191463 3 Cl s 109 -1.011369 4 C s 10 0.989911 1 C s Vector 119 Occ=0.000000D+00 E= 2.318004D+00 MO Center= 4.9D-01, 8.9D-01, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.716828 2 C s 39 3.338140 2 C s 105 -2.179468 4 C s 14 -2.126114 1 C s 10 -2.019222 1 C s 109 -1.840248 4 C s 85 1.193174 3 Cl dxy 6 0.851007 1 C s 86 -0.792315 3 Cl dxz 91 -0.769396 3 Cl dxy Vector 120 Occ=0.000000D+00 E= 2.338136D+00 MO Center= 5.3D-01, 9.6D-01, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.215651 4 C s 43 -2.076593 2 C s 10 -1.936923 1 C s 109 1.654185 4 C s 14 -1.388017 1 C s 80 1.087875 3 Cl s 40 -1.066694 2 C px 107 0.981118 4 C py 46 -0.961013 2 C pz 41 0.890304 2 C py Vector 121 Occ=0.000000D+00 E= 2.358336D+00 MO Center= 4.4D-01, 7.4D-01, 5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.878258 3 Cl s 75 1.620543 3 Cl py 42 1.542656 2 C pz 109 -1.318223 4 C s 76 1.307644 3 Cl pz 72 -1.208906 3 Cl py 45 -1.070901 2 C py 39 0.976911 2 C s 73 -0.956625 3 Cl pz 46 -0.892623 2 C pz Vector 122 Occ=0.000000D+00 E= 2.421506D+00 MO Center= 2.1D-01, 6.4D-01, 4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.939673 2 C s 40 -1.522922 2 C px 101 1.224879 4 C s 10 -1.136996 1 C s 126 -1.082725 5 H s 86 1.068885 3 Cl dxz 136 -1.056428 6 H s 156 1.027166 8 H s 109 -0.993843 4 C s 43 0.969509 2 C s Vector 123 Occ=0.000000D+00 E= 2.456428D+00 MO Center= 4.2D-01, 7.6D-01, 4.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -2.894062 2 C s 14 2.828745 1 C s 39 2.780606 2 C s 109 1.440009 4 C s 41 -1.277721 2 C py 46 1.164136 2 C pz 177 1.039589 10 H s 105 -1.017228 4 C s 42 1.006995 2 C pz 178 0.913360 10 H s Vector 124 Occ=0.000000D+00 E= 2.580952D+00 MO Center= -6.6D-01, 4.8D-02, -2.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.179015 2 C s 109 -3.576111 4 C s 64 -3.022208 3 Cl s 146 -2.239862 7 H s 176 2.092425 10 H s 156 2.068476 8 H s 42 1.946699 2 C pz 14 -1.932183 1 C s 13 -1.619522 1 C pz 148 1.154133 7 H s Vector 125 Occ=0.000000D+00 E= 2.594605D+00 MO Center= -6.7D-02, 3.7D-01, 8.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.852458 3 Cl s 39 -4.205489 2 C s 146 -1.781277 7 H s 43 -1.710926 2 C s 63 -1.591555 3 Cl s 90 -1.555002 3 Cl dxx 94 1.357688 3 Cl dyz 41 -1.323385 2 C py 136 -1.301444 6 H s 156 1.287029 8 H s Vector 126 Occ=0.000000D+00 E= 2.673337D+00 MO Center= -5.4D-01, -8.6D-01, -6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 3.472131 9 H s 109 -2.979675 4 C s 64 -2.638497 3 Cl s 136 -2.508052 6 H s 14 2.470637 1 C s 13 1.370358 1 C pz 80 1.331918 3 Cl s 45 -1.295891 2 C py 44 1.245421 2 C px 165 -1.157377 9 H s Vector 127 Occ=0.000000D+00 E= 2.699786D+00 MO Center= 1.8D-01, -1.3D+00, -8.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.731932 5 H s 109 3.465365 4 C s 136 1.816236 6 H s 64 1.624017 3 Cl s 101 -1.533778 4 C s 128 -1.420082 5 H s 125 -1.176058 5 H s 80 -1.066476 3 Cl s 108 -1.064650 4 C pz 119 -1.057621 4 C dxx Vector 128 Occ=0.000000D+00 E= 2.746535D+00 MO Center= -2.4D-01, -7.1D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.139774 1 C s 43 -2.390921 2 C s 10 -2.311800 1 C s 146 2.145880 7 H s 156 1.454730 8 H s 39 1.359098 2 C s 136 -1.272271 6 H s 12 -0.958543 1 C py 44 0.823917 2 C px 109 0.760406 4 C s Vector 129 Occ=0.000000D+00 E= 2.785138D+00 MO Center= 2.8D-01, -9.7D-01, -4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.560255 6 H s 176 2.514571 10 H s 43 2.488113 2 C s 126 -2.063807 5 H s 106 -1.873686 4 C px 146 -1.864014 7 H s 166 1.701689 9 H s 12 1.613209 1 C py 110 1.578012 4 C px 138 -1.239521 6 H s Vector 130 Occ=0.000000D+00 E= 2.858038D+00 MO Center= -1.1D-01, -2.5D-01, -8.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 4.746955 10 H s 42 2.321921 2 C pz 14 2.230580 1 C s 106 1.732301 4 C px 40 -1.716838 2 C px 41 -1.678963 2 C py 146 1.620548 7 H s 136 -1.601017 6 H s 178 -1.605450 10 H s 46 -1.579082 2 C pz Vector 131 Occ=0.000000D+00 E= 2.877659D+00 MO Center= -3.1D-01, -8.7D-01, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -5.308424 2 C s 14 5.173030 1 C s 136 2.917103 6 H s 166 2.681016 9 H s 101 -2.490433 4 C s 126 2.447846 5 H s 156 2.415651 8 H s 109 2.263422 4 C s 122 -1.754485 4 C dyy 6 -1.700507 1 C s Vector 132 Occ=0.000000D+00 E= 2.947337D+00 MO Center= -5.2D-01, -7.3D-01, -3.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 2.852408 8 H s 10 -2.579857 1 C s 126 -1.910497 5 H s 43 -1.851347 2 C s 166 1.834323 9 H s 14 1.596825 1 C s 105 1.303182 4 C s 6 -1.074944 1 C s 123 -1.042822 4 C dyz 146 0.945724 7 H s Vector 133 Occ=0.000000D+00 E= 3.034574D+00 MO Center= -5.6D-01, -5.1D-01, -5.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 2.720511 7 H s 43 -2.389127 2 C s 136 1.722741 6 H s 109 1.662301 4 C s 12 -1.294714 1 C py 10 -1.278711 1 C s 105 -1.070438 4 C s 25 0.852026 1 C dxy 39 -0.813597 2 C s 120 0.792167 4 C dxy Vector 134 Occ=0.000000D+00 E= 3.090436D+00 MO Center= -1.1D+00, -4.4D-01, -6.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.604300 2 C s 166 -2.146346 9 H s 28 1.335989 1 C dyz 156 1.224793 8 H s 13 -1.203525 1 C pz 176 1.069395 10 H s 26 1.056372 1 C dxz 80 -0.892210 3 Cl s 22 -0.850590 1 C dyz 17 0.837972 1 C pz Vector 135 Occ=0.000000D+00 E= 3.147323D+00 MO Center= -8.0D-01, -4.7D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.867343 2 C s 109 -1.319074 4 C s 156 1.278070 8 H s 14 -1.103187 1 C s 39 -1.069088 2 C s 126 0.955943 5 H s 26 0.844744 1 C dxz 20 -0.754162 1 C dxz 146 -0.721331 7 H s 41 0.710179 2 C py Vector 136 Occ=0.000000D+00 E= 3.216336D+00 MO Center= 1.7D-01, -1.1D+00, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.201971 2 C s 126 2.085970 5 H s 123 1.550529 4 C dyz 39 -1.534196 2 C s 156 1.380333 8 H s 105 -1.290595 4 C s 146 1.246455 7 H s 6 -1.227362 1 C s 35 1.031775 2 C s 117 -1.028461 4 C dyz Vector 137 Occ=0.000000D+00 E= 3.242410D+00 MO Center= 1.8D-01, -5.9D-01, -2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.950090 2 C s 43 -2.616825 2 C s 35 -2.322445 2 C s 64 -1.835810 3 Cl s 53 -1.635913 2 C dxx 41 1.578528 2 C py 109 1.582832 4 C s 57 1.537997 2 C dyz 101 1.492865 4 C s 42 1.450174 2 C pz Vector 138 Occ=0.000000D+00 E= 3.258396D+00 MO Center= 2.2D-01, -1.3D+00, -2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.813650 1 C s 43 -2.027535 2 C s 40 1.722220 2 C px 120 -1.607368 4 C dxy 146 -1.475544 7 H s 109 1.278663 4 C s 106 -1.211276 4 C px 114 1.124813 4 C dxy 176 -1.093511 10 H s 39 -1.078035 2 C s Vector 139 Occ=0.000000D+00 E= 3.323585D+00 MO Center= -4.0D-01, -7.2D-01, -5.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.537030 2 C s 126 2.668489 5 H s 10 -2.482151 1 C s 11 -1.719549 1 C px 43 1.669338 2 C s 40 -1.477828 2 C px 42 1.480327 2 C pz 6 1.379680 1 C s 166 -1.385706 9 H s 136 1.373128 6 H s Vector 140 Occ=0.000000D+00 E= 3.328358D+00 MO Center= -2.1D-01, -9.7D-01, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.553392 1 C s 105 -3.804887 4 C s 109 2.684569 4 C s 11 2.466609 1 C px 40 2.265793 2 C px 43 -1.840753 2 C s 101 1.594008 4 C s 6 -1.541932 1 C s 29 -1.377446 1 C dzz 124 1.254090 4 C dzz Vector 141 Occ=0.000000D+00 E= 3.396270D+00 MO Center= 3.1D-02, -1.1D+00, -3.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -1.529272 8 H s 13 1.424268 1 C pz 105 1.281846 4 C s 42 -1.150265 2 C pz 9 1.072825 1 C pz 10 -1.054735 1 C s 6 0.974740 1 C s 104 -0.870482 4 C pz 146 -0.867548 7 H s 80 -0.849351 3 Cl s Vector 142 Occ=0.000000D+00 E= 3.409115D+00 MO Center= -5.7D-01, -5.6D-01, -4.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.816555 2 C s 109 -2.653642 4 C s 176 -2.222236 10 H s 42 -1.902702 2 C pz 136 -1.785514 6 H s 41 1.665648 2 C py 11 -1.598998 1 C px 10 -1.582579 1 C s 53 1.570939 2 C dxx 35 1.539195 2 C s Vector 143 Occ=0.000000D+00 E= 3.419182D+00 MO Center= -2.0D-01, -6.3D-01, -5.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.009717 2 C s 40 -2.567490 2 C px 10 -2.500945 1 C s 105 -2.050375 4 C s 11 -1.920652 1 C px 14 1.673022 1 C s 101 1.672766 4 C s 126 -1.462693 5 H s 24 -1.321002 1 C dxx 53 1.148735 2 C dxx Vector 144 Occ=0.000000D+00 E= 3.439352D+00 MO Center= -6.9D-01, -4.8D-01, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.810187 2 C s 156 2.392838 8 H s 10 2.205526 1 C s 9 -2.128004 1 C pz 39 -1.874967 2 C s 57 1.713480 2 C dyz 11 1.534696 1 C px 40 1.386499 2 C px 166 -1.318246 9 H s 13 -1.293329 1 C pz Vector 145 Occ=0.000000D+00 E= 3.457149D+00 MO Center= -1.2D+00, -4.3D-01, -5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.143593 2 C py 109 -1.853310 4 C s 43 1.513149 2 C s 12 -1.477360 1 C py 105 1.483185 4 C s 25 -1.422336 1 C dxy 26 -1.420921 1 C dxz 136 -1.119751 6 H s 39 -1.076543 2 C s 19 1.046044 1 C dxy Vector 146 Occ=0.000000D+00 E= 3.480906D+00 MO Center= -3.7D-01, -5.4D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.177572 2 C s 109 3.650532 4 C s 43 -3.451766 2 C s 105 -3.001399 4 C s 176 2.891462 10 H s 42 2.358512 2 C pz 41 -2.090949 2 C py 58 -1.852249 2 C dzz 106 1.665175 4 C px 38 1.638434 2 C pz Vector 147 Occ=0.000000D+00 E= 3.546166D+00 MO Center= -3.5D-01, -4.1D-01, -5.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.151629 2 C dxy 156 -1.939866 8 H s 25 1.885532 1 C dxy 55 -1.676391 2 C dxz 105 1.653965 4 C s 146 1.623061 7 H s 39 -1.545719 2 C s 8 -1.434879 1 C py 107 1.337791 4 C py 109 -1.299528 4 C s Vector 148 Occ=0.000000D+00 E= 3.556425D+00 MO Center= -2.6D-01, -4.3D-01, -5.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.232150 2 C s 176 -2.860398 10 H s 14 -2.839172 1 C s 6 2.763783 1 C s 40 2.489480 2 C px 105 -2.443020 4 C s 166 -2.260884 9 H s 156 -2.156788 8 H s 56 2.024496 2 C dyy 35 1.954024 2 C s Vector 149 Occ=0.000000D+00 E= 3.573860D+00 MO Center= -7.0D-01, -4.9D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.383581 2 C s 105 -2.785064 4 C s 166 2.696541 9 H s 39 2.670719 2 C s 28 -2.505670 1 C dyz 57 2.410771 2 C dyz 9 2.277378 1 C pz 156 -2.128502 8 H s 176 2.113102 10 H s 13 2.063902 1 C pz Vector 150 Occ=0.000000D+00 E= 3.588927D+00 MO Center= -6.3D-01, -4.5D-01, -5.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 2.955531 7 H s 8 -2.378664 1 C py 166 -2.375631 9 H s 55 2.276215 2 C dxz 12 -1.782934 1 C py 126 -1.774181 5 H s 28 1.663431 1 C dyz 39 1.419583 2 C s 25 1.279421 1 C dxy 121 -1.218786 4 C dxz Vector 151 Occ=0.000000D+00 E= 3.620350D+00 MO Center= -2.8D-01, -7.0D-01, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.019844 2 C s 14 -3.573484 1 C s 136 -2.659750 6 H s 101 2.645677 4 C s 109 -2.563353 4 C s 119 2.329401 4 C dxx 176 -2.205341 10 H s 126 -1.935684 5 H s 58 1.879208 2 C dzz 54 1.793677 2 C dxy Vector 152 Occ=0.000000D+00 E= 3.699525D+00 MO Center= -6.7D-01, -7.3D-01, -5.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.073966 2 C dxy 120 2.003186 4 C dxy 136 1.918892 6 H s 102 -1.834329 4 C px 146 -1.687850 7 H s 123 -1.679384 4 C dyz 126 -1.641359 5 H s 119 -1.408784 4 C dxx 122 1.040361 4 C dyy 176 -0.978218 10 H s Vector 153 Occ=0.000000D+00 E= 3.749022D+00 MO Center= -1.2D+00, -7.1D-01, -4.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.762554 2 C s 136 1.766732 6 H s 102 -1.589580 4 C px 120 1.389469 4 C dxy 109 1.258810 4 C s 123 -1.258221 4 C dyz 119 -1.105747 4 C dxx 146 -1.001244 7 H s 126 -0.978916 5 H s 105 -0.833648 4 C s Vector 154 Occ=0.000000D+00 E= 3.855526D+00 MO Center= -4.1D-01, -1.1D+00, -4.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.382758 2 C s 25 -0.834883 1 C dxy 39 0.819115 2 C s 176 -0.732825 10 H s 136 0.665340 6 H s 109 -0.648488 4 C s 102 -0.628639 4 C px 119 -0.564857 4 C dxx 129 0.563252 5 H px 132 -0.545215 5 H px Vector 155 Occ=0.000000D+00 E= 3.882900D+00 MO Center= -7.6D-01, -6.4D-01, -7.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.508685 1 C s 109 -1.580039 4 C s 39 -1.330204 2 C s 105 1.308750 4 C s 11 -1.285387 1 C px 57 1.223344 2 C dyz 157 -1.169478 8 H s 136 -1.145384 6 H s 110 1.103362 4 C px 46 1.083456 2 C pz Vector 156 Occ=0.000000D+00 E= 3.903534D+00 MO Center= 6.1D-01, -1.9D+00, 4.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.584096 2 C s 39 1.379892 2 C s 109 -1.238494 4 C s 80 -1.123460 3 Cl s 10 -1.038889 1 C s 64 -0.802361 3 Cl s 141 0.734872 6 H pz 11 -0.659035 1 C px 144 -0.655740 6 H pz 108 0.648271 4 C pz Vector 157 Occ=0.000000D+00 E= 3.910337D+00 MO Center= 7.7D-01, -1.7D+00, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.248212 2 C s 14 -1.529866 1 C s 39 -1.069502 2 C s 44 -0.919333 2 C px 121 -0.855642 4 C dxz 80 -0.729845 3 Cl s 141 -0.723581 6 H pz 144 0.636993 6 H pz 46 0.612155 2 C pz 115 0.599497 4 C dxz Vector 158 Occ=0.000000D+00 E= 3.947243D+00 MO Center= -1.1D+00, -3.2D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.060453 6 H s 42 1.011793 2 C pz 109 -0.981317 4 C s 46 0.904606 2 C pz 43 0.853263 2 C s 176 0.841021 10 H s 64 -0.826212 3 Cl s 177 0.827079 10 H s 119 -0.810286 4 C dxx 14 -0.771414 1 C s Vector 159 Occ=0.000000D+00 E= 3.967556D+00 MO Center= -9.2D-01, -5.4D-01, -5.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.268386 1 C s 43 -2.021076 2 C s 11 -1.104259 1 C px 39 -1.051966 2 C s 126 -1.042366 5 H s 64 0.976784 3 Cl s 44 0.959113 2 C px 6 0.918413 1 C s 146 -0.891125 7 H s 147 -0.875506 7 H s Vector 160 Occ=0.000000D+00 E= 4.013865D+00 MO Center= -3.5D-01, 1.2D-02, -1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.920874 2 C s 41 1.277730 2 C py 40 1.223994 2 C px 14 -1.158199 1 C s 166 0.830740 9 H s 10 0.691732 1 C s 64 -0.685481 3 Cl s 119 0.674334 4 C dxx 120 -0.648832 4 C dxy 136 -0.645592 6 H s Vector 161 Occ=0.000000D+00 E= 4.020637D+00 MO Center= -5.3D-01, -8.1D-01, -6.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.512176 2 C s 105 -1.714086 4 C s 43 -1.635720 2 C s 14 1.266436 1 C s 107 -1.011035 4 C py 13 0.877579 1 C pz 35 -0.844705 2 C s 101 0.846929 4 C s 109 0.788401 4 C s 122 0.687792 4 C dyy Vector 162 Occ=0.000000D+00 E= 4.051160D+00 MO Center= -1.2D+00, -4.3D-01, -2.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.629077 4 C s 39 -1.418967 2 C s 12 1.030015 1 C py 42 -0.890071 2 C pz 28 0.830301 1 C dyz 107 0.769472 4 C py 163 -0.741816 8 H py 160 0.736163 8 H py 106 -0.718761 4 C px 54 -0.703135 2 C dxy Vector 163 Occ=0.000000D+00 E= 4.062749D+00 MO Center= -2.9D-01, -7.4D-02, -1.0D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.362947 4 C s 41 1.894672 2 C py 10 -1.489494 1 C s 40 -1.178473 2 C px 43 -1.055503 2 C s 39 -1.026559 2 C s 107 0.933497 4 C py 182 0.868874 10 H px 179 -0.804886 10 H px 42 -0.796175 2 C pz Vector 164 Occ=0.000000D+00 E= 4.094231D+00 MO Center= -5.1D-01, -1.2D+00, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.103304 2 C s 105 -2.421455 4 C s 10 -1.611454 1 C s 107 -1.455359 4 C py 12 1.106078 1 C py 106 1.068828 4 C px 35 -0.923274 2 C s 41 -0.878348 2 C py 40 -0.713668 2 C px 101 0.687297 4 C s Vector 165 Occ=0.000000D+00 E= 4.191847D+00 MO Center= -9.4D-01, -6.1D-01, -6.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.346561 2 C s 105 -2.343795 4 C s 10 -1.915199 1 C s 11 -1.443294 1 C px 126 1.167148 5 H s 40 1.142864 2 C px 121 1.118736 4 C dxz 103 0.857202 4 C py 55 -0.789248 2 C dxz 172 0.691535 9 H px Vector 166 Occ=0.000000D+00 E= 4.218709D+00 MO Center= -6.4D-01, -6.2D-01, -4.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.566824 2 C s 39 2.673407 2 C s 64 -2.584913 3 Cl s 109 -2.212817 4 C s 136 2.203153 6 H s 105 -2.179374 4 C s 119 -1.439705 4 C dxx 14 1.319688 1 C s 126 1.272481 5 H s 10 1.197519 1 C s Vector 167 Occ=0.000000D+00 E= 4.492387D+00 MO Center= 4.6D-01, 9.2D-01, 6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.246585 3 Cl s 63 6.693063 3 Cl s 90 -4.341790 3 Cl dxx 93 -4.294332 3 Cl dyy 95 -4.272807 3 Cl dzz 62 -3.716385 3 Cl s 109 3.425809 4 C s 80 -3.311658 3 Cl s 84 -3.164730 3 Cl dxx 87 -3.163960 3 Cl dyy Vector 168 Occ=0.000000D+00 E= 4.502077D+00 MO Center= -3.7D-01, -8.2D-01, -5.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.264709 2 C s 80 -2.320088 3 Cl s 14 2.225111 1 C s 109 -2.130571 4 C s 177 -1.282695 10 H s 126 -1.184289 5 H s 136 -1.149029 6 H s 105 1.127024 4 C s 6 1.060441 1 C s 46 0.898623 2 C pz Vector 169 Occ=0.000000D+00 E= 4.759611D+00 MO Center= -1.4D-01, -8.4D-01, -4.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.380582 2 C s 36 -1.494319 2 C px 7 -1.251530 1 C px 80 -1.203341 3 Cl s 64 1.139394 3 Cl s 40 -1.059716 2 C px 103 0.972522 4 C py 6 -0.930308 1 C s 14 -0.920557 1 C s 24 -0.898708 1 C dxx Vector 170 Occ=0.000000D+00 E= 4.901123D+00 MO Center= 2.0D-01, -1.2D+00, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.839530 2 C s 14 -1.728510 1 C s 109 -1.267478 4 C s 103 -1.096223 4 C py 37 -0.940587 2 C py 127 0.934451 5 H s 80 -0.830638 3 Cl s 114 0.821608 4 C dxy 56 0.811386 2 C dyy 35 0.794863 2 C s Vector 171 Occ=0.000000D+00 E= 4.931470D+00 MO Center= 5.1D-01, -9.9D-01, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.896703 2 C s 110 -1.101548 4 C px 137 1.068897 6 H s 102 1.052372 4 C px 14 -1.021532 1 C s 46 -0.999974 2 C pz 177 -0.991835 10 H s 178 -0.861949 10 H s 37 -0.853613 2 C py 139 0.855278 6 H px Vector 172 Occ=0.000000D+00 E= 4.975577D+00 MO Center= -1.6D+00, -5.2D-01, -8.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.476533 4 C s 166 -1.146009 9 H s 22 1.117909 1 C dyz 9 -1.079592 1 C pz 64 1.083866 3 Cl s 126 0.996525 5 H s 8 -0.948458 1 C py 55 -0.833601 2 C dxz 176 -0.798285 10 H s 167 0.725529 9 H s Vector 173 Occ=0.000000D+00 E= 4.995185D+00 MO Center= -1.5D+00, -1.6D-01, -3.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.519856 2 C s 109 -2.106982 4 C s 8 1.137974 1 C py 54 1.072773 2 C dxy 146 -1.066205 7 H s 9 -0.954166 1 C pz 150 0.808014 7 H py 55 -0.799925 2 C dxz 39 -0.780878 2 C s 156 0.748058 8 H s Vector 174 Occ=0.000000D+00 E= 8.619779D+00 MO Center= 3.0D-01, -9.4D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.841613 2 C s 101 5.254445 4 C s 43 -4.249571 2 C s 35 3.919200 2 C s 105 3.343757 4 C s 116 -2.322045 4 C dyy 113 -2.308522 4 C dxx 118 -2.308490 4 C dzz 50 -2.256164 2 C dyy 47 -2.230627 2 C dxx Vector 175 Occ=0.000000D+00 E= 8.698659D+00 MO Center= -1.4D+00, -3.2D-01, -6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.609394 1 C s 6 6.252881 1 C s 18 -3.025727 1 C dxx 21 -3.026731 1 C dyy 23 -3.032290 1 C dzz 39 2.515968 2 C s 27 -2.451839 1 C dyy 24 -2.384826 1 C dxx 29 -2.366749 1 C dzz 43 -2.022747 2 C s Vector 176 Occ=0.000000D+00 E= 8.753223D+00 MO Center= 9.7D-02, -8.6D-01, -4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.833260 2 C s 105 -5.528808 4 C s 101 -4.148724 4 C s 35 3.779414 2 C s 10 -3.460327 1 C s 52 -2.130411 2 C dzz 109 2.135356 4 C s 113 2.127624 4 C dxx 118 2.134185 4 C dzz 50 -2.099051 2 C dyy Vector 177 Occ=0.000000D+00 E= 1.417016D+01 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.063007 3 Cl s 63 4.921225 3 Cl s 61 -3.140392 3 Cl s 84 -2.625683 3 Cl dxx 87 -2.628687 3 Cl dyy 89 -2.628012 3 Cl dzz 90 -2.041767 3 Cl dxx 93 -2.028094 3 Cl dyy 95 -2.029497 3 Cl dzz 109 1.532938 4 C s Vector 178 Occ=0.000000D+00 E= 2.580951D+01 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.637082 3 Cl pz 67 2.615660 3 Cl pz 69 -2.222323 3 Cl py 66 -2.204114 3 Cl py 73 -1.879791 3 Cl pz 43 1.703454 2 C s 72 1.581941 3 Cl py 109 -1.074447 4 C s 76 1.022861 3 Cl pz 75 -0.861226 3 Cl py Vector 179 Occ=0.000000D+00 E= 2.583102D+01 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.233514 3 Cl px 65 3.207711 3 Cl px 71 -2.306307 3 Cl px 74 1.258934 3 Cl px 69 -1.066171 3 Cl py 66 -1.057747 3 Cl py 72 0.761539 3 Cl py 70 -0.607384 3 Cl pz 67 -0.602618 3 Cl pz 77 -0.599727 3 Cl px Vector 180 Occ=0.000000D+00 E= 2.681498D+01 MO Center= 5.4D-01, 9.9D-01, 6.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.492601 3 Cl py 69 2.489666 3 Cl py 67 2.212737 3 Cl pz 70 2.209949 3 Cl pz 39 1.965180 2 C s 72 -1.922353 3 Cl py 73 -1.708817 3 Cl pz 43 -1.371591 2 C s 75 1.350609 3 Cl py 65 1.236348 3 Cl px Vector 181 Occ=0.000000D+00 E= 3.446178D+01 MO Center= 4.4D-01, -1.3D+00, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 5.962634 4 C s 101 5.593771 4 C s 39 5.433907 2 C s 97 -3.961226 4 C s 43 -3.904133 2 C s 116 -2.421890 4 C dyy 118 -2.412784 4 C dzz 14 2.394465 1 C s 113 -2.390084 4 C dxx 96 2.241034 4 C s Vector 182 Occ=0.000000D+00 E= 3.483367D+01 MO Center= -1.3D+00, -3.7D-01, -5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.664697 1 C s 6 5.461599 1 C s 2 -4.169198 1 C s 39 3.282888 2 C s 105 -3.202293 4 C s 24 -2.590931 1 C dxx 18 -2.559668 1 C dxx 21 -2.534566 1 C dyy 23 -2.545879 1 C dzz 27 -2.534594 1 C dyy Vector 183 Occ=0.000000D+00 E= 3.524492D+01 MO Center= -1.3D-01, -4.7D-01, -5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.456052 2 C s 10 -5.181956 1 C s 105 -4.935384 4 C s 35 4.081335 2 C s 43 -3.981176 2 C s 31 -3.912210 2 C s 58 -3.037203 2 C dzz 53 -2.913875 2 C dxx 56 -2.896614 2 C dyy 109 2.905650 4 C s Vector 184 Occ=0.000000D+00 E= 2.202642D+02 MO Center= 5.5D-01, 1.0D+00, 6.9D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.979278 3 Cl s 61 -1.767050 3 Cl s 59 -1.555154 3 Cl s 64 1.134135 3 Cl s 63 1.098645 3 Cl s 62 0.780895 3 Cl s 84 -0.620472 3 Cl dxx 87 -0.621002 3 Cl dyy 89 -0.620876 3 Cl dzz 90 -0.452847 3 Cl dxx Final MO vectors ---------------- global array: alpha evecs[1:184,1:184], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 0.00053 -0.00005 0.56576 -0.00000 0.00000 2 -0.00001 0.00050 -0.00002 0.45106 0.00002 -0.00002 3 -0.00001 0.00028 0.00006 0.00032 0.00003 -0.00001 4 -0.00000 -0.00000 -0.00016 0.00000 0.00001 -0.00002 5 -0.00000 0.00002 -0.00002 -0.00005 0.00002 -0.00003 6 -0.00002 0.00791 0.00174 0.03539 0.00011 0.00017 7 0.00004 -0.00058 -0.00067 -0.00069 -0.00019 0.00014 8 -0.00000 -0.00008 0.00097 -0.00013 0.00001 0.00016 9 0.00001 -0.00019 0.00002 0.00023 -0.00006 0.00019 10 0.00003 -0.01902 -0.00469 0.07060 -0.00011 -0.00015 11 0.00003 -0.00585 -0.00102 -0.00312 -0.00016 -0.00007 12 -0.00001 0.00017 0.00118 -0.00012 0.00009 0.00006 13 0.00002 -0.00074 -0.00045 0.00014 -0.00011 -0.00007 14 -0.00053 0.01384 0.01456 0.00643 0.00314 0.00063 15 -0.00022 0.00325 0.00388 0.00301 0.00133 0.00013 16 -0.00015 0.00074 -0.00199 0.00004 0.00091 0.00004 17 -0.00013 0.00135 0.00088 0.00052 0.00081 0.00016 18 -0.00001 -0.00035 -0.00008 -0.01321 0.00003 -0.00000 19 0.00000 -0.00005 0.00013 -0.00007 -0.00001 0.00003 20 0.00000 -0.00003 -0.00001 0.00002 -0.00000 0.00004 21 -0.00001 0.00020 -0.00009 -0.01321 0.00003 -0.00002 22 0.00000 -0.00008 0.00015 -0.00003 -0.00000 0.00004 23 -0.00001 0.00023 0.00016 -0.01324 0.00003 -0.00002 24 0.00000 0.00207 0.00074 -0.02171 -0.00002 0.00001 25 0.00003 0.00041 -0.00051 0.00004 -0.00017 -0.00021 26 0.00002 0.00053 -0.00002 -0.00027 -0.00014 -0.00024 27 -0.00004 0.00501 0.00246 -0.02037 0.00019 -0.00001 28 -0.00001 0.00093 -0.00181 -0.00002 -0.00001 -0.00060 29 -0.00002 0.00464 -0.00007 -0.02003 0.00009 -0.00003 30 0.00001 0.56588 -0.00148 -0.00057 -0.00002 0.00003 31 -0.00003 0.45116 -0.00112 -0.00043 0.00007 -0.00009 32 0.00000 0.00007 0.00013 -0.00036 -0.00001 -0.00002 33 -0.00000 0.00056 -0.00033 0.00002 -0.00001 -0.00006 34 -0.00000 0.00085 0.00014 0.00006 -0.00001 -0.00008 35 -0.00010 0.02649 -0.00192 0.00034 0.00066 -0.00034 36 -0.00001 0.00042 -0.00047 0.00067 0.00010 -0.00002 37 -0.00003 -0.00114 0.00106 -0.00023 0.00021 -0.00006 38 -0.00000 -0.00143 -0.00061 -0.00048 0.00008 0.00007 39 0.00046 0.09318 0.00284 0.00365 -0.00220 0.00195 40 0.00002 -0.00111 -0.00357 0.00264 -0.00001 0.00027 41 0.00010 -0.00224 0.00500 0.00021 -0.00039 0.00100 42 0.00007 -0.00094 0.00122 0.00163 -0.00026 0.00113 43 0.00108 -0.03746 -0.01003 -0.00121 -0.00622 -0.00115 44 -0.00019 0.00540 0.00437 0.00258 0.00116 0.00008 45 -0.00045 0.00541 -0.00181 0.00029 0.00269 -0.00025 46 0.00001 -0.00651 -0.00047 0.00147 -0.00001 -0.00072 47 -0.00003 -0.01321 0.00005 -0.00026 0.00009 -0.00011 48 -0.00002 -0.00015 0.00033 -0.00006 0.00009 -0.00009 49 -0.00001 -0.00021 -0.00029 -0.00013 0.00006 -0.00008 50 -0.00004 -0.01326 -0.00032 0.00009 0.00014 -0.00018 51 -0.00002 -0.00039 0.00004 -0.00015 0.00014 -0.00020 52 -0.00004 -0.01335 0.00006 0.00008 0.00015 -0.00019 53 -0.00016 -0.02623 -0.00147 -0.00272 0.00080 -0.00063 54 0.00003 -0.00049 0.00373 -0.00022 -0.00009 0.00038 55 0.00004 -0.00033 -0.00000 0.00059 -0.00014 0.00050 56 -0.00014 -0.02563 -0.00352 0.00078 0.00072 -0.00030 57 0.00005 -0.00208 0.00305 0.00004 -0.00014 0.00099 58 -0.00014 -0.02521 -0.00051 0.00064 0.00075 -0.00034 59 0.41183 -0.00000 0.00000 0.00000 -0.12174 -0.00048 60 0.65356 -0.00001 -0.00000 -0.00000 -0.32672 -0.00131 61 0.01668 0.00005 0.00003 0.00002 0.49956 0.00202 62 -0.00381 -0.00001 0.00022 0.00009 0.61245 0.00243 63 -0.00381 0.00147 0.00040 0.00067 0.02142 0.00017 64 -0.00390 -0.00567 -0.00458 -0.00397 0.02138 -0.00029 65 -0.00003 0.00003 0.00008 0.00003 -0.00130 0.30019 66 -0.00007 0.00004 0.00002 0.00007 -0.00325 0.90318 67 -0.00006 0.00006 0.00008 0.00007 -0.00312 0.78185 68 -0.00002 0.00002 0.00006 0.00002 -0.00032 0.08099 69 -0.00004 0.00003 0.00001 0.00005 -0.00082 0.24366 70 -0.00004 0.00004 0.00006 0.00005 -0.00079 0.21093 71 0.00002 -0.00003 -0.00020 -0.00013 -0.00019 0.01332 72 0.00005 -0.00003 -0.00019 -0.00024 -0.00048 0.04013 73 0.00005 -0.00007 -0.00026 -0.00023 -0.00043 0.03473 74 -0.00003 -0.00028 0.00049 0.00052 0.00015 -0.00004 75 -0.00005 -0.00069 0.00093 0.00075 0.00033 -0.00030 76 -0.00005 -0.00062 0.00084 0.00072 0.00029 -0.00025 77 0.00008 0.00051 0.00055 0.00085 -0.00038 0.00010 78 0.00016 0.00113 0.00128 0.00112 -0.00074 0.00014 79 0.00014 0.00111 0.00078 0.00092 -0.00063 0.00026 80 0.00107 0.00307 0.00222 -0.00420 -0.00655 0.00037 81 -0.00014 -0.00092 -0.00055 0.00014 0.00083 -0.00006 82 -0.00028 -0.00124 -0.00101 0.00056 0.00166 0.00001 83 -0.00025 0.00004 -0.00039 0.00020 0.00148 -0.00011 84 0.00219 0.00003 0.00027 0.00009 0.00798 0.00012 85 0.00000 0.00010 0.00008 0.00002 0.00032 -0.00026 86 0.00000 0.00009 0.00004 -0.00000 0.00034 -0.00023 87 0.00219 0.00011 0.00018 0.00015 0.00846 -0.00019 88 0.00000 0.00019 0.00002 0.00003 0.00090 -0.00065 89 0.00219 0.00014 0.00026 0.00014 0.00832 -0.00012 90 0.00156 0.00097 0.00070 0.00054 -0.00838 -0.00023 91 -0.00001 0.00032 -0.00052 -0.00053 -0.00006 -0.00017 92 -0.00001 0.00037 -0.00032 -0.00043 -0.00008 -0.00016 93 0.00156 0.00132 0.00047 0.00033 -0.00848 -0.00033 94 -0.00001 0.00092 -0.00073 -0.00057 -0.00021 -0.00031 95 0.00156 0.00117 0.00057 0.00039 -0.00846 -0.00037 96 0.00000 0.00141 0.56548 0.00004 -0.00000 0.00000 97 -0.00001 0.00127 0.45108 0.00006 0.00002 -0.00002 98 -0.00000 -0.00021 -0.00005 -0.00016 0.00000 -0.00000 99 -0.00000 0.00033 0.00016 0.00016 0.00001 0.00001 100 -0.00000 -0.00016 -0.00010 -0.00002 0.00001 0.00000 101 0.00009 0.00694 0.03726 0.00204 -0.00045 0.00050 102 0.00000 0.00102 -0.00013 0.00126 -0.00002 0.00001 103 0.00001 -0.00173 0.00010 -0.00114 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-0.00210 175 -0.04504 -0.02371 -0.03836 0.00026 176 0.03419 -0.02681 0.12975 -0.02622 177 -0.30763 -0.36512 -0.84215 0.02249 178 0.08694 -0.05088 0.00751 -0.00583 179 0.01866 0.00561 0.02189 -0.00054 180 0.01464 0.01215 0.01606 -0.00105 181 -0.03615 -0.02172 -0.04352 -0.00103 182 0.01758 0.05383 0.02143 0.00308 183 0.00252 0.00245 0.02157 0.00346 184 0.01266 -0.01238 -0.01672 -0.01051 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 0.996 0.996 1.000 0.999 0.991 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 20 overlap 0.987 0.995 0.998 0.995 0.996 0.993 0.988 0.986 0.995 0.999 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.977 0.978 0.990 0.998 0.993 0.986 0.998 0.996 0.995 0.887 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 36 34 35 37 38 39 40 overlap 0.905 0.962 0.967 0.834 0.920 0.864 0.944 0.968 0.959 0.939 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 47 48 49 50 overlap 0.972 0.994 0.990 0.984 0.995 0.987 0.992 0.986 0.977 0.974 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 54 55 56 57 58 59 60 overlap 0.991 0.999 0.998 0.996 0.991 0.981 0.988 0.984 0.980 0.970 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 64 66 67 67 68 70 overlap 0.977 0.866 0.866 0.702 0.705 0.826 0.611 0.757 0.782 0.795 alpha 71 72 73 74 75 76 77 78 79 80 beta 70 71 73 74 75 76 77 78 79 80 overlap 0.573 0.787 0.946 0.973 0.967 0.992 0.993 0.998 0.994 0.993 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 89 90 overlap 0.804 0.813 0.991 0.996 0.996 0.989 0.988 0.987 0.971 0.977 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 93 94 95 96 97 98 99 100 overlap 0.988 0.993 0.989 0.984 0.961 0.958 0.994 0.991 0.886 0.891 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.998 0.993 0.993 0.997 0.997 0.994 0.991 0.976 0.971 0.979 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 0.979 0.979 0.983 0.999 0.999 1.000 0.999 1.000 0.999 1.000 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 129 130 overlap 0.999 0.998 0.999 0.997 0.996 0.954 0.908 0.848 0.951 0.930 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 136 138 138 140 139 overlap 0.928 0.997 0.996 0.998 0.986 0.944 0.706 0.687 0.846 0.885 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 overlap 0.927 0.985 0.968 0.966 0.996 0.994 0.971 0.965 0.984 0.994 alpha 151 152 153 154 155 156 157 158 159 160 beta 151 152 153 154 155 157 156 158 159 160 overlap 0.997 0.994 0.995 0.993 0.948 0.920 0.965 0.999 0.999 1.000 alpha 161 162 163 164 165 166 167 168 169 170 beta 161 162 163 164 165 166 167 168 169 170 overlap 0.999 0.999 0.999 0.999 0.944 0.944 0.930 0.929 1.000 0.998 alpha 171 172 173 174 175 176 177 178 179 180 beta 171 172 173 174 175 176 177 178 179 180 overlap 0.998 1.000 1.000 0.990 0.995 0.989 1.000 1.000 1.000 1.000 alpha 181 182 183 184 beta 181 182 183 184 overlap 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7540 (Exact = 0.7500) center of mass -------------- x = 0.10116517 y = 0.13810072 z = 0.09743758 moments of inertia (a.u.) ------------------ 384.973488407583 -42.753374096247 -91.208673666875 -42.753374096247 315.427755839734 -114.569812821354 -91.208673666875 -114.569812821354 477.266905252635 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000 1 1 0 0 -0.394389 -0.713018 0.318628 0.000000 1 0 1 0 -0.970664 0.597908 -1.568572 -0.000000 1 0 0 1 -0.839832 -0.300021 -0.539811 0.000000 2 2 0 0 -23.762254 -76.110556 -74.117374 126.465676 2 1 1 0 -0.941679 -8.635566 -10.718389 18.412276 2 1 0 1 -0.586510 -25.079453 -24.870387 49.363330 2 0 2 0 -24.885981 -93.840071 -84.016931 152.971020 2 0 1 1 -1.159672 -30.134890 -27.598145 56.573363 2 0 0 2 -24.404100 -45.868086 -43.598538 65.062524 Task times cpu: 183.5s wall: 185.0s 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-pbe-98400.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 21 is plotted max element 0.33121345049753004 Task times cpu: 1.6s wall: 1.7s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-98400.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 22 is plotted max element 0.42352790477030439 Task times cpu: 1.6s wall: 1.7s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-98400.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 20 is plotted max element 0.31654137168896679 Task times cpu: 1.7s wall: 1.7s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-98400.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 21 is plotted max element 0.33409960956511442 Task times cpu: 1.7s wall: 1.7s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 631 631 7.64e+04 6141 4.58e+04 0 0 1.08e+04 number of processes/call 1.10e+00 1.42e+00 1.03e+00 0.00e+00 0.00e+00 bytes total: 4.02e+08 5.42e+07 2.20e+08 0.00e+00 0.00e+00 8.60e+04 bytes remote: 1.51e+08 1.76e+07 7.07e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 5487600 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 85520 29408072 maximum total K-bytes 86 29409 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 190.1s wall: 191.9s # MYMACHINENAME: Eric Bylaska - we17661.emsl.pnl.gov :MYMACHINENAME