nwout file for Id=51843 bylaska@archive.emsl.pnl.gov:chemdb2/77/63/nwchemarrows-we23441.out-79728-2019-11-27-18:37:25 argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 98961 ######################## # # NWChemJobId: 5ddeda0e49db9852700e7610 # # NWChem Input Generation (tnt_submit5) - The current time is Wed Nov 27 12:18:17 2019 # - adding tag osmiles:Cl[CH]Cl:osmiles to input deck. # # - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', 'Methylene dichloride', '75-09-2', 'Methane, dichloro-', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek' # # - queue_number = 98961 # - mformula = C1Cl2H1 # - name = [CH](Cl)Cl # - smiles = Cl[CH]Cl # - csmiles = Cl[CH]Cl # - InChI = InChI=1S/CHCl2/c2-1-3/h1H # - InChIKey = ZJULYDCRWUEPTK-UHFFFAOYSA-N # - pubchem_cid = 6344 # - pubchem_smiles = C(Cl)Cl # - pubchem_iupac = dichloromethane # - pubchem_synonym0 = DICHLOROMETHANE # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = default # - basisHZ_property = default # - type = ovcb # - 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 # # # # # # # # # # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # _. # _/ \__ # __/ \_ # _/ \__ # __/ \__ # __/ \_ # _/ \__ # __/ \__ # _/ \_ # __/ \_ # # # # Cl Cl # # # # # title "swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2" #machinejob:Shirky #vtag= osmiles:Cl[CH]Cl:osmiles echo start dft-m06-2x-98961 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym C -0.613267 0.183243 -0.327607 Cl 0.724850 -0.379028 -1.243683 H -1.249655 0.915721 -0.795532 Cl -0.487869 0.244644 1.382865 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 direct noio grid nodisk mult 2 xc m06-2x iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.750000 1.172000 1.750000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-m06-2x-98961.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-m06-2x-98961.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-m06-2x-98961.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-m06-2x-98961.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 98961 ######################## ================================================================================ 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 = we23441 program = /home/bylaska/bin/nwchem date = Wed Nov 27 18:06:02 2019 compiled = Wed_Nov_21_16:54:31_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-we23441.nw prefix = dft-m06-2x-98961. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 62259196 doubles = 475.0 Mbytes stack = 62259201 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: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 --------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ Looking for out-of-plane bends no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.59130163 0.18981249 -0.31797090 2 Cl 17.0000 0.74681537 -0.37245851 -1.23404690 3 H 1.0000 -1.22768963 0.92229049 -0.78589590 4 Cl 17.0000 -0.46590363 0.25121349 1.39250110 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 125.0089651972 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.71636 2 Stretch 1 3 1.07725 3 Stretch 1 4 1.71616 4 Bend 2 1 3 116.83844 5 Bend 2 1 4 119.12497 6 Bend 3 1 4 116.85719 7 Torsion 2 1 3 4 -150.18626 8 Torsion 2 1 4 3 149.48006 9 Torsion 3 1 2 4 149.48566 10 Torsion 2 4 1 3 -149.48006 11 Torsion 3 2 1 4 -149.48566 12 Torsion 2 3 1 4 150.18626 XYZ format geometry ------------------- 4 geometry C -0.59130163 0.18981249 -0.31797090 Cl 0.74681537 -0.37245851 -1.23404690 H -1.22768963 0.92229049 -0.78589590 Cl -0.46590363 0.25121349 1.39250110 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Cl | 1 C | 3.24346 | 1.71636 3 H | 1 C | 2.03571 | 1.07725 4 Cl | 1 C | 3.24307 | 1.71616 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 Cl | 1 C | 3 H | 116.84 2 Cl | 1 C | 4 Cl | 119.12 3 H | 1 C | 4 Cl | 116.86 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== 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 Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.59130163 0.18981249 -0.31797090 2 Cl 17.0000 0.74681537 -0.37245851 -1.23404690 3 H 1.0000 -1.22768963 0.92229049 -0.78589590 4 Cl 17.0000 -0.46590363 0.25121349 1.39250110 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 125.0089651972 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 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: -957.12503152 Non-variational initial energy ------------------------------ Total energy = -957.908111 1-e energy = -1569.869044 2-e energy = 486.951967 HOMO = -0.107442 LUMO = 0.029185 Time after variat. SCF: 0.6 Time prior to 1st pass: 0.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -958.9622790123 -1.08D+03 4.61D-03 4.41D-01 2.9 3.35D-03 4.09D-01 d= 0,ls=0.0,diis 2 -958.9535052069 8.77D-03 2.90D-03 1.61D-01 5.1 2.64D-03 1.62D-01 d= 0,ls=0.0,diis 3 -959.0078423824 -5.43D-02 1.32D-03 4.96D-02 7.4 1.00D-03 3.94D-02 d= 0,ls=0.0,diis 4 -959.0305642117 -2.27D-02 2.57D-04 1.89D-04 9.8 1.65D-04 2.99D-04 d= 0,ls=0.0,diis 5 -959.0307857631 -2.22D-04 1.35D-04 4.40D-05 12.1 8.87D-05 5.00D-05 Resetting Diis d= 0,ls=0.0,diis 6 -959.0308523293 -6.66D-05 7.11D-05 6.86D-06 14.4 4.31D-05 6.10D-06 d= 0,ls=0.0,diis 7 -959.0308666860 -1.44D-05 1.46D-05 1.38D-06 16.8 1.30D-05 6.53D-07 d= 0,ls=0.0,diis 8 -959.0308677137 -1.03D-06 5.35D-06 1.88D-07 19.1 5.79D-06 5.79D-07 d= 0,ls=0.0,diis 9 -959.0308680353 -3.22D-07 6.49D-06 1.92D-07 21.4 3.45D-06 5.32D-08 Total DFT energy = -959.030868035342 One electron energy = -1570.720824494070 Coulomb energy = 548.869419857207 Exchange-Corr. energy = -62.188428595657 Nuclear repulsion energy = 125.008965197178 Numeric. integr. density = 40.999999673572 Total iterative time = 20.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027045D+02 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653965 4 Cl s 77 0.411434 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027045D+02 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653965 2 Cl s 30 0.411434 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.066922D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566554 1 C s 2 0.453578 1 C s 10 0.048096 1 C s 6 0.029058 1 C s Vector 4 Occ=1.000000D+00 E=-9.845605D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.613392 4 Cl s 79 0.496443 4 Cl s 78 -0.326233 4 Cl s 77 -0.121495 4 Cl s 33 -0.054362 2 Cl s 32 -0.043964 2 Cl s 31 0.028894 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845572D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.613386 2 Cl s 32 0.496444 2 Cl s 31 -0.326233 2 Cl s 30 -0.121495 2 Cl s 80 0.054295 4 Cl s 79 0.043978 4 Cl s 78 -0.028896 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570301D+00 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.217530 4 Cl pz 88 0.330043 4 Cl pz 84 0.170193 4 Cl py 83 0.144905 4 Cl px 87 0.046133 4 Cl py 91 0.045593 4 Cl pz 86 0.039278 4 Cl px Vector 7 Occ=1.000000D+00 E=-7.570269D+00 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.011164 2 Cl px 38 -0.658851 2 Cl pz 37 -0.275335 2 Cl py 39 0.274101 2 Cl px 41 -0.178600 2 Cl pz 40 -0.074639 2 Cl py 42 0.037730 2 Cl px Vector 8 Occ=1.000000D+00 E=-7.565725D+00 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.008299 4 Cl py 83 0.685151 4 Cl px 87 0.273232 4 Cl py 85 -0.222154 4 Cl pz 86 0.185664 4 Cl px 88 -0.060202 4 Cl pz 90 0.036228 4 Cl py Vector 9 Occ=1.000000D+00 E=-7.565693D+00 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.120171 2 Cl py 36 0.467638 2 Cl px 40 0.303548 2 Cl py 38 0.248965 2 Cl pz 39 0.126720 2 Cl px 41 0.067466 2 Cl pz 43 0.040353 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563729D+00 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.022237 4 Cl px 84 -0.699893 4 Cl py 86 0.276976 4 Cl px 87 -0.189637 4 Cl py 89 0.036772 4 Cl px 90 -0.025157 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563697D+00 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.019012 2 Cl pz 36 0.540793 2 Cl px 37 -0.452264 2 Cl py 41 0.276103 2 Cl pz 39 0.146528 2 Cl px 40 -0.122542 2 Cl py 44 0.036642 2 Cl pz Vector 12 Occ=1.000000D+00 E=-1.027854D+00 MO Center= -9.8D-02, 3.5D-02, -5.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.392778 2 Cl s 81 0.393207 4 Cl s 6 0.289753 1 C s 33 -0.228660 2 Cl s 80 -0.228910 4 Cl s 35 0.127116 2 Cl s 82 0.127274 4 Cl s 32 -0.118042 2 Cl s 79 -0.118170 4 Cl s 2 -0.103742 1 C s Vector 13 Occ=1.000000D+00 E=-9.505952D-01 MO Center= 3.5D-02, -2.4D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482113 2 Cl s 81 -0.481745 4 Cl s 33 -0.279453 2 Cl s 80 0.279238 4 Cl s 35 0.174690 2 Cl s 82 -0.174559 4 Cl s 32 -0.144329 2 Cl s 79 0.144216 4 Cl s 9 -0.094214 1 C pz 51 0.081668 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.359125D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.423281 1 C s 34 -0.273741 2 Cl s 81 -0.273778 4 Cl s 35 -0.169244 2 Cl s 82 -0.169258 4 Cl s 10 0.164196 1 C s 33 0.161495 2 Cl s 80 0.161512 4 Cl s 2 -0.135056 1 C s 68 0.129279 3 H s Vector 15 Occ=1.000000D+00 E=-5.666984D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219089 2 Cl pz 94 -0.200409 4 Cl pz 68 -0.192392 3 H s 7 0.173144 1 C px 8 -0.168284 1 C py 38 -0.141295 2 Cl pz 85 0.129002 4 Cl pz 67 -0.126307 3 H s 9 0.120080 1 C pz 82 -0.113766 4 Cl s Vector 16 Occ=1.000000D+00 E=-5.353941D-01 MO Center= 1.1D-02, -1.0D-02, 6.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.308623 4 Cl pz 45 0.288787 2 Cl px 9 0.230510 1 C pz 85 0.199164 4 Cl pz 36 -0.184491 2 Cl px 35 0.147269 2 Cl s 82 -0.147132 4 Cl s 91 -0.146957 4 Cl pz 5 0.137981 1 C pz 42 0.135939 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.925586D-01 MO Center= -1.6D-01, 3.1D-04, -7.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266820 2 Cl py 93 0.230191 4 Cl py 92 0.199697 4 Cl px 8 0.190003 1 C py 37 -0.163118 2 Cl py 7 0.158987 1 C px 84 -0.140881 4 Cl py 12 0.129940 1 C py 49 0.129534 2 Cl py 11 0.128713 1 C px Vector 18 Occ=1.000000D+00 E=-4.154149D-01 MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.384968 2 Cl py 93 -0.383437 4 Cl py 96 -0.235865 4 Cl py 37 -0.234362 2 Cl py 49 0.235289 2 Cl py 84 0.233303 4 Cl py 43 0.178419 2 Cl py 90 -0.177643 4 Cl py 92 -0.152264 4 Cl px 45 0.149603 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.051961D-01 MO Center= 3.5D-02, -6.5D-03, 1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296931 4 Cl px 45 0.240377 2 Cl px 47 0.232628 2 Cl pz 93 -0.216614 4 Cl py 95 0.191754 4 Cl px 46 -0.187917 2 Cl py 83 -0.182588 4 Cl px 50 0.160809 2 Cl pz 36 -0.149527 2 Cl px 38 -0.141376 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.942938D-01 MO Center= 9.1D-02, -4.3D-02, 5.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.397209 2 Cl pz 92 -0.374539 4 Cl px 50 0.255379 2 Cl pz 95 -0.246557 4 Cl px 38 -0.243176 2 Cl pz 83 0.224701 4 Cl px 44 0.185155 2 Cl pz 89 -0.170615 4 Cl px 93 0.153070 4 Cl py 45 0.137670 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.809859D-01 MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.335011 1 C py 8 0.303579 1 C py 93 -0.242071 4 Cl py 46 -0.229299 2 Cl py 11 0.223214 1 C px 96 -0.206863 4 Cl py 49 -0.201928 2 Cl py 4 0.200197 1 C py 7 0.198406 1 C px 45 -0.178663 2 Cl px Vector 22 Occ=0.000000D+00 E= 9.591501D-04 MO Center= -1.7D+00, 1.5D+00, -1.2D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.649658 3 H s 14 -2.288751 1 C s 16 -0.949968 1 C py 15 0.765319 1 C px 17 0.579741 1 C pz 10 -0.406599 1 C s 51 -0.333125 2 Cl s 98 -0.334532 4 Cl s 97 -0.223733 4 Cl pz 35 0.220595 2 Cl s Vector 23 Occ=0.000000D+00 E= 1.709147D-02 MO Center= 3.8D-01, -4.7D-02, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.491285 1 C s 51 -3.492801 2 Cl s 98 -3.493180 4 Cl s 15 1.810436 1 C px 101 1.629967 4 Cl pz 54 -1.128969 2 Cl pz 52 1.112662 2 Cl px 17 1.020273 1 C pz 70 0.884754 3 H s 16 -0.777230 1 C py Vector 24 Occ=0.000000D+00 E= 3.426839D-02 MO Center= 7.7D-02, -1.4D-04, 3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.362415 2 Cl s 98 -4.365869 4 Cl s 17 3.182579 1 C pz 101 2.066725 4 Cl pz 52 -1.702071 2 Cl px 15 -1.468860 1 C px 54 0.993671 2 Cl pz 16 0.755617 1 C py 53 0.683091 2 Cl py 35 -0.437402 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.481467D-02 MO Center= 2.3D-01, -4.5D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.408577 1 C s 10 -2.550593 1 C s 70 -1.827883 3 H s 51 -1.747952 2 Cl s 98 -1.744981 4 Cl s 101 1.015738 4 Cl pz 52 0.917522 2 Cl px 97 -0.606393 4 Cl pz 53 -0.540086 2 Cl py 48 -0.531812 2 Cl px Vector 26 Occ=0.000000D+00 E= 6.465651D-02 MO Center= -2.3D-01, 4.0D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.031871 1 C s 51 -1.640856 2 Cl s 98 -1.640726 4 Cl s 15 1.131561 1 C px 52 0.550630 2 Cl px 100 0.495233 4 Cl py 17 0.484732 1 C pz 101 0.402303 4 Cl pz 53 0.345387 2 Cl py 49 -0.327017 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.264815D-02 MO Center= -5.4D-01, 2.2D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.360791 1 C pz 51 1.309087 2 Cl s 98 -1.311872 4 Cl s 15 -0.627123 1 C px 99 -0.606261 4 Cl px 52 0.532211 2 Cl px 54 0.423905 2 Cl pz 100 0.362526 4 Cl py 95 0.331925 4 Cl px 53 -0.324345 2 Cl py Vector 28 Occ=0.000000D+00 E= 9.312702D-02 MO Center= 6.4D-02, -1.8D-01, 7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.358472 1 C s 51 -4.538683 2 Cl s 98 -4.538680 4 Cl s 15 3.416114 1 C px 17 1.876136 1 C pz 54 -1.568829 2 Cl pz 10 -1.543892 1 C s 99 -1.330556 4 Cl px 16 -1.261234 1 C py 101 0.714584 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.786948D-02 MO Center= 1.0D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.335634 2 Cl py 100 -1.290334 4 Cl py 99 -0.647861 4 Cl px 49 -0.572608 2 Cl py 52 0.558204 2 Cl px 96 0.545116 4 Cl py 95 0.253860 4 Cl px 48 -0.200077 2 Cl px 101 0.130329 4 Cl pz 97 -0.085905 4 Cl pz Vector 30 Occ=0.000000D+00 E= 1.014703D-01 MO Center= -3.9D-02, 4.1D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.542554 2 Cl s 98 2.542980 4 Cl s 14 -2.056559 1 C s 15 -2.000678 1 C px 70 -2.003645 3 H s 10 -1.392496 1 C s 100 1.192891 4 Cl py 53 1.094716 2 Cl py 17 -0.772557 1 C pz 50 0.681277 2 Cl pz Vector 31 Occ=0.000000D+00 E= 1.109184D-01 MO Center= -5.2D-01, -7.4D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.058039 1 C py 14 -1.634309 1 C s 51 1.450676 2 Cl s 53 -1.217703 2 Cl py 100 -1.045771 4 Cl py 98 0.899852 4 Cl s 99 -0.667260 4 Cl px 50 0.599957 2 Cl pz 54 -0.602013 2 Cl pz 70 -0.578718 3 H s Vector 32 Occ=0.000000D+00 E= 1.109566D-01 MO Center= -5.3D-01, 2.2D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.075692 1 C pz 98 -2.917855 4 Cl s 51 2.679484 2 Cl s 15 -1.441718 1 C px 54 -1.169083 2 Cl pz 99 1.129431 4 Cl px 97 0.972515 4 Cl pz 13 0.668076 1 C pz 48 -0.650485 2 Cl px 82 -0.544085 4 Cl s Vector 33 Occ=0.000000D+00 E= 1.363507D-01 MO Center= 5.7D-01, -2.2D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.493129 1 C pz 51 2.654656 2 Cl s 98 -2.642954 4 Cl s 99 1.855183 4 Cl px 15 -1.617498 1 C px 52 -1.570405 2 Cl px 54 -1.242066 2 Cl pz 13 -0.885445 1 C pz 16 0.833407 1 C py 48 0.803677 2 Cl px Vector 34 Occ=0.000000D+00 E= 1.434863D-01 MO Center= -1.3D+00, 1.1D+00, -8.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.651851 3 H s 16 -4.259078 1 C py 15 3.627984 1 C px 14 -3.357789 1 C s 51 -3.341359 2 Cl s 98 -3.345629 4 Cl s 17 2.689946 1 C pz 10 1.383776 1 C s 35 1.212558 2 Cl s 82 1.213610 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.565927D-01 MO Center= -9.3D-02, 7.3D-03, -4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.684566 1 C s 51 -11.268528 2 Cl s 98 -11.269864 4 Cl s 101 3.973467 4 Cl pz 52 3.003834 2 Cl px 35 2.558634 2 Cl s 82 2.558888 4 Cl s 15 2.538540 1 C px 70 -2.494863 3 H s 54 -2.140554 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.914882D-01 MO Center= -3.1D-01, 9.4D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.401444 2 Cl s 98 -13.410049 4 Cl s 17 7.693156 1 C pz 101 4.202349 4 Cl pz 52 -3.754458 2 Cl px 15 -3.548185 1 C px 35 -3.393564 2 Cl s 82 3.394992 4 Cl s 16 1.822878 1 C py 54 1.578408 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.950136D-01 MO Center= -8.8D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.716226 3 H s 16 -3.443034 1 C py 10 -2.845987 1 C s 70 2.803661 3 H s 15 2.330584 1 C px 51 -2.062443 2 Cl s 98 -2.041648 4 Cl s 17 1.886704 1 C pz 14 -1.257406 1 C s 12 -0.964321 1 C py Vector 38 Occ=0.000000D+00 E= 3.781428D-01 MO Center= 5.2D-02, -1.1D-02, 2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.104674 1 C s 10 3.207640 1 C s 69 -2.112001 3 H s 51 -1.865607 2 Cl s 98 -1.866796 4 Cl s 35 1.827146 2 Cl s 82 1.828641 4 Cl s 6 -1.375564 1 C s 101 1.250372 4 Cl pz 52 1.093336 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.988609D-01 MO Center= -6.8D-02, 1.6D-01, -6.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.819493 2 Cl s 82 -1.818169 4 Cl s 97 1.266597 4 Cl pz 101 -1.245119 4 Cl pz 54 -1.116087 2 Cl pz 48 -0.940923 2 Cl px 50 0.847893 2 Cl pz 51 -0.842535 2 Cl s 98 0.841153 4 Cl s 52 0.715388 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.127624D-01 MO Center= -2.4D-02, -1.2D-01, 1.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.619782 2 Cl s 82 -0.619069 4 Cl s 49 0.609945 2 Cl py 97 0.578922 4 Cl pz 112 -0.538911 4 Cl dyz 54 -0.513945 2 Cl pz 101 -0.508876 4 Cl pz 62 0.484087 2 Cl dxy 28 0.459164 1 C dyz 53 -0.460235 2 Cl py Vector 41 Occ=0.000000D+00 E= 4.157361D-01 MO Center= -1.2D-01, -1.6D-01, -1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.852777 1 C s 14 -6.382998 1 C s 6 -3.771021 1 C s 24 -2.120297 1 C dxx 27 -1.965216 1 C dyy 70 1.946047 3 H s 29 -1.933990 1 C dzz 97 1.546615 4 Cl pz 11 1.267544 1 C px 51 1.225148 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.468096D-01 MO Center= -1.1D-01, 1.5D-01, -8.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.273829 2 Cl s 82 -2.272800 4 Cl s 69 -2.258042 3 H s 70 -2.253977 3 H s 16 2.143916 1 C py 15 -1.668158 1 C px 51 1.574153 2 Cl s 98 1.574290 4 Cl s 17 -1.279787 1 C pz 50 -1.192670 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.533389D-01 MO Center= 1.3D-02, -2.5D-02, 1.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.843158 1 C s 97 1.419183 4 Cl pz 15 1.069228 1 C px 51 -1.065150 2 Cl s 98 -1.065173 4 Cl s 48 1.014846 2 Cl px 49 -0.967954 2 Cl py 70 0.972038 3 H s 35 -0.944472 2 Cl s 82 -0.944566 4 Cl s Vector 44 Occ=0.000000D+00 E= 4.568372D-01 MO Center= 5.1D-01, 7.4D-02, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.995009 1 C s 51 -1.760470 2 Cl s 98 -1.760905 4 Cl s 35 1.463207 2 Cl s 82 1.462175 4 Cl s 95 1.326025 4 Cl px 15 1.003420 1 C px 48 0.986717 2 Cl px 49 0.864704 2 Cl py 10 0.837348 1 C s Vector 45 Occ=0.000000D+00 E= 4.614306D-01 MO Center= -1.7D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.377295 2 Cl s 98 -2.386753 4 Cl s 13 1.565029 1 C pz 50 1.414324 2 Cl pz 97 1.343145 4 Cl pz 17 0.986466 1 C pz 11 -0.722906 1 C px 48 -0.654942 2 Cl px 95 -0.615347 4 Cl px 99 0.572802 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.642255D-01 MO Center= 2.1D-02, -5.7D-02, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.807875 1 C s 70 -2.940953 3 H s 69 -2.244260 3 H s 51 -2.010235 2 Cl s 98 -2.001702 4 Cl s 16 1.544899 1 C py 35 1.004970 2 Cl s 82 1.002029 4 Cl s 96 -0.721359 4 Cl py 49 -0.680614 2 Cl py Vector 47 Occ=0.000000D+00 E= 4.739611D-01 MO Center= 4.8D-01, -2.4D-01, 2.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.604159 1 C pz 48 -1.575580 2 Cl px 97 1.346099 4 Cl pz 95 1.113208 4 Cl px 49 1.071291 2 Cl py 99 -0.914255 4 Cl px 96 -0.833545 4 Cl py 52 0.785266 2 Cl px 11 -0.740023 1 C px 54 0.684663 2 Cl pz Vector 48 Occ=0.000000D+00 E= 4.856342D-01 MO Center= 9.3D-02, -2.3D-02, 4.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.029864 2 Cl px 95 -0.951004 4 Cl px 96 -0.922668 4 Cl py 49 0.882468 2 Cl py 99 0.703021 4 Cl px 53 -0.649775 2 Cl py 52 -0.634619 2 Cl px 100 0.613962 4 Cl py 65 -0.585969 2 Cl dyz 46 -0.457637 2 Cl py Vector 49 Occ=0.000000D+00 E= 5.088634D-01 MO Center= -3.2D-01, 7.0D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.819511 2 Cl s 98 -3.817002 4 Cl s 10 3.767288 1 C s 14 3.408140 1 C s 35 2.079706 2 Cl s 82 2.077109 4 Cl s 70 2.058648 3 H s 15 2.047693 1 C px 6 -1.442466 1 C s 17 1.183933 1 C pz Vector 50 Occ=0.000000D+00 E= 5.140711D-01 MO Center= -2.5D-01, -5.8D-02, -1.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.127324 1 C py 51 0.905126 2 Cl s 98 0.906514 4 Cl s 12 -0.796789 1 C py 14 -0.650889 1 C s 11 -0.633275 1 C px 70 -0.587881 3 H s 69 -0.506393 3 H s 68 0.495074 3 H s 61 0.444907 2 Cl dxx Vector 51 Occ=0.000000D+00 E= 5.303785D-01 MO Center= 8.6D-02, 4.6D-02, 2.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.185793 2 Cl s 98 -5.190373 4 Cl s 35 -2.841165 2 Cl s 82 2.842430 4 Cl s 17 2.299401 1 C pz 101 1.402827 4 Cl pz 13 1.289693 1 C pz 34 1.162935 2 Cl s 81 -1.163532 4 Cl s 52 -1.148864 2 Cl px Vector 52 Occ=0.000000D+00 E= 5.362655D-01 MO Center= 1.3D-01, -1.9D-01, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.709259 2 Cl s 98 -1.709739 4 Cl s 49 0.976685 2 Cl py 35 -0.940171 2 Cl s 82 0.939804 4 Cl s 96 -0.881012 4 Cl py 17 0.766615 1 C pz 65 0.764215 2 Cl dyz 52 -0.620019 2 Cl px 108 -0.550021 4 Cl dxx Vector 53 Occ=0.000000D+00 E= 5.570428D-01 MO Center= -1.2D+00, 6.9D-01, -7.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.166688 1 C s 14 -6.241558 1 C s 69 -4.371747 3 H s 35 -3.273268 2 Cl s 82 -3.271638 4 Cl s 51 3.233144 2 Cl s 98 3.233625 4 Cl s 6 -2.423968 1 C s 11 -1.833239 1 C px 12 1.735271 1 C py Vector 54 Occ=0.000000D+00 E= 5.740365D-01 MO Center= -7.5D-01, 2.5D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.798439 1 C s 35 1.687119 2 Cl s 82 1.686847 4 Cl s 69 -1.678368 3 H s 51 -1.492979 2 Cl s 98 -1.492314 4 Cl s 10 1.389584 1 C s 12 1.396163 1 C py 52 0.712833 2 Cl px 34 -0.640219 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.317613D-01 MO Center= -1.9D-01, 1.7D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.988875 1 C s 35 8.752775 2 Cl s 82 8.740720 4 Cl s 10 -6.732596 1 C s 51 -5.784685 2 Cl s 98 -5.775629 4 Cl s 34 -2.973154 2 Cl s 81 -2.968824 4 Cl s 6 2.278835 1 C s 101 1.954957 4 Cl pz Vector 56 Occ=0.000000D+00 E= 6.410077D-01 MO Center= 9.6D-03, -9.2D-03, 8.0D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.838008 2 Cl s 82 -8.854312 4 Cl s 51 -6.539775 2 Cl s 98 6.551088 4 Cl s 17 -3.381471 1 C pz 34 -3.121922 2 Cl s 81 3.127423 4 Cl s 101 -2.190714 4 Cl pz 13 2.060698 1 C pz 61 -1.872211 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.168889D-01 MO Center= -2.6D-01, 1.7D-01, -1.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.905465 2 Cl s 82 -3.906692 4 Cl s 51 -3.252765 2 Cl s 98 3.253862 4 Cl s 17 -2.319087 1 C pz 13 2.077732 1 C pz 52 1.197629 2 Cl px 34 -1.172122 2 Cl s 81 1.172476 4 Cl s 95 1.105446 4 Cl px Vector 58 Occ=0.000000D+00 E= 7.902039D-01 MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.247585 1 C py 68 -1.927465 3 H s 70 1.449686 3 H s 16 -1.402289 1 C py 10 1.394201 1 C s 35 1.223746 2 Cl s 82 1.224202 4 Cl s 112 0.963463 4 Cl dyz 13 -0.866500 1 C pz 96 -0.848113 4 Cl py Vector 59 Occ=0.000000D+00 E= 8.223296D-01 MO Center= -6.5D-02, -1.3D-02, -2.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.967765 2 Cl s 82 1.961068 4 Cl s 14 1.927626 1 C s 6 -1.608631 1 C s 68 1.549914 3 H s 11 1.156065 1 C px 10 1.085669 1 C s 27 -1.027240 1 C dyy 12 -0.970885 1 C py 34 -0.912097 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.813533D-01 MO Center= -1.1D-01, 3.1D-02, -5.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.466989 2 Cl s 82 -4.466030 4 Cl s 34 -1.853850 2 Cl s 81 1.853780 4 Cl s 51 -1.590244 2 Cl s 98 1.590273 4 Cl s 111 1.412032 4 Cl dyy 97 1.307253 4 Cl pz 64 -1.300717 2 Cl dyy 108 1.299029 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.282439D-01 MO Center= -4.2D-01, 4.7D-01, -3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.914309 1 C s 35 -4.704795 2 Cl s 82 -4.705145 4 Cl s 11 2.673158 1 C px 14 -2.100127 1 C s 34 1.444533 2 Cl s 81 1.444657 4 Cl s 51 1.382121 2 Cl s 98 1.381958 4 Cl s 13 1.279879 1 C pz Vector 62 Occ=0.000000D+00 E= 9.517782D-01 MO Center= -6.1D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.916027 2 Cl s 82 -3.919746 4 Cl s 13 1.986515 1 C pz 34 -1.294698 2 Cl s 81 1.295838 4 Cl s 51 -1.216848 2 Cl s 98 1.217854 4 Cl s 48 -1.049921 2 Cl px 64 -1.027641 2 Cl dyy 28 -0.977256 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.059090D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.548110 1 C s 35 -4.059037 2 Cl s 82 -4.061604 4 Cl s 14 -3.550871 1 C s 25 -2.071476 1 C dxy 68 -1.909881 3 H s 6 -1.464215 1 C s 34 1.328491 2 Cl s 81 1.329231 4 Cl s 24 -1.184468 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.155875D+00 MO Center= -4.8D-01, 2.3D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.742179 1 C s 35 -4.658044 2 Cl s 82 -4.653147 4 Cl s 14 -3.891751 1 C s 27 -2.794483 1 C dyy 6 -2.148663 1 C s 51 1.858068 2 Cl s 98 1.856659 4 Cl s 11 1.846069 1 C px 12 -1.330032 1 C py Vector 65 Occ=0.000000D+00 E= 1.197113D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.125769 2 Cl s 82 -5.131273 4 Cl s 13 4.223494 1 C pz 11 -1.948280 1 C px 26 1.655380 1 C dxz 97 1.630823 4 Cl pz 48 -1.390480 2 Cl px 34 -1.359961 2 Cl s 81 1.361081 4 Cl s 51 -1.097979 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.243549D+00 MO Center= -3.8D-01, 8.2D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.313209 1 C s 26 -2.503198 1 C dxz 35 -2.232599 2 Cl s 82 -2.229858 4 Cl s 24 -2.112606 1 C dxx 68 2.104029 3 H s 6 -1.959433 1 C s 27 -1.952118 1 C dyy 69 -1.529944 3 H s 28 1.378863 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.332938D+00 MO Center= -7.3D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.973079 1 C dyz 26 -1.788556 1 C dxz 29 -1.770645 1 C dzz 25 -1.725312 1 C dxy 76 -1.274447 3 H pz 24 1.205626 1 C dxx 63 1.120893 2 Cl dxz 113 1.093330 4 Cl dzz 94 -1.005794 4 Cl pz 13 -0.879093 1 C pz Vector 68 Occ=0.000000D+00 E= 1.404395D+00 MO Center= -6.7D-01, 1.7D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.072612 1 C s 68 4.278645 3 H s 6 -4.120479 1 C s 29 -3.485749 1 C dzz 24 -3.286093 1 C dxx 27 -3.198819 1 C dyy 25 2.114295 1 C dxy 75 -1.956966 3 H py 69 1.908473 3 H s 35 1.671044 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.483095D+00 MO Center= -1.1D+00, 6.5D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.326831 1 C s 29 -2.857071 1 C dzz 68 -2.724386 3 H s 14 -2.653237 1 C s 69 -2.539785 3 H s 24 -2.118009 1 C dxx 27 -1.721832 1 C dyy 11 -1.479540 1 C px 12 1.435395 1 C py 26 1.360464 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.753599D+00 MO Center= 1.6D-01, -7.2D-02, 9.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.428709 2 Cl s 82 -11.425078 4 Cl s 51 -5.039879 2 Cl s 98 5.039503 4 Cl s 61 -3.584472 2 Cl dxx 64 -3.574644 2 Cl dyy 111 3.562425 4 Cl dyy 113 3.577849 4 Cl dzz 66 -3.529556 2 Cl dzz 108 3.544557 4 Cl dxx Vector 71 Occ=0.000000D+00 E= 1.775307D+00 MO Center= 1.3D-01, -6.3D-02, 7.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.106559 2 Cl s 82 11.112811 4 Cl s 14 7.009960 1 C s 10 -5.603719 1 C s 51 -4.362035 2 Cl s 98 -4.365530 4 Cl s 113 -3.641213 4 Cl dzz 61 -3.547846 2 Cl dxx 66 -3.527891 2 Cl dzz 64 -3.429841 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.249424D+00 MO Center= 6.2D-02, -4.1D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.302405 2 Cl py 93 -1.263509 4 Cl py 43 1.230247 2 Cl py 90 1.190517 4 Cl py 49 0.723085 2 Cl py 96 0.714077 4 Cl py 92 -0.634394 4 Cl px 89 0.601981 4 Cl px 14 -0.580457 1 C s 45 -0.557047 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267143D+00 MO Center= 1.5D-01, -7.3D-02, 8.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.420590 4 Cl px 89 1.322473 4 Cl px 47 1.023273 2 Cl pz 44 -0.906157 2 Cl pz 95 0.910094 4 Cl px 42 -0.845130 2 Cl px 45 0.844553 2 Cl px 46 0.668726 2 Cl py 48 -0.644152 2 Cl px 43 -0.591749 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.303993D+00 MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.429408 4 Cl py 90 -1.283601 4 Cl py 46 -1.118911 2 Cl py 43 1.042794 2 Cl py 47 0.980493 2 Cl pz 44 -0.824904 2 Cl pz 96 -0.821994 4 Cl py 49 0.676713 2 Cl py 50 -0.532396 2 Cl pz 84 0.500602 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.316736D+00 MO Center= 1.3D-01, -4.4D-02, 7.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.226337 4 Cl px 89 -1.115098 4 Cl px 47 1.092185 2 Cl pz 44 -1.037720 2 Cl pz 68 0.842492 3 H s 45 0.751684 2 Cl px 95 -0.688920 4 Cl px 50 -0.674147 2 Cl pz 42 -0.629117 2 Cl px 93 -0.630530 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.361718D+00 MO Center= 1.3D-01, -8.2D-02, 7.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.245049 4 Cl pz 45 -1.047518 2 Cl px 91 -1.037619 4 Cl pz 42 0.881646 2 Cl px 46 0.623244 2 Cl py 97 -0.612601 4 Cl pz 13 0.599229 1 C pz 57 -0.582148 2 Cl dxz 43 -0.529639 2 Cl py 48 0.488952 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.376676D+00 MO Center= 7.6D-02, -1.4D-02, 3.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.787573 1 C s 68 1.305694 3 H s 103 0.886004 4 Cl dxy 45 0.762589 2 Cl px 94 0.716010 4 Cl pz 56 0.650024 2 Cl dxy 42 -0.638313 2 Cl px 69 -0.599608 3 H s 91 -0.600032 4 Cl pz 109 -0.571930 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.391775D+00 MO Center= 1.8D-01, -9.4D-02, 1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.898251 2 Cl dyz 103 0.621685 4 Cl dxy 105 -0.609009 4 Cl dyy 65 -0.601280 2 Cl dyz 102 0.537104 4 Cl dxx 68 0.482670 3 H s 111 0.435621 4 Cl dyy 58 -0.422315 2 Cl dyy 57 0.418729 2 Cl dxz 109 -0.409034 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.394176D+00 MO Center= 7.8D-02, -3.8D-02, 3.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.161023 2 Cl dyz 103 -0.955137 4 Cl dxy 65 -0.736875 2 Cl dyz 109 0.618832 4 Cl dxy 105 0.423102 4 Cl dyy 56 0.398711 2 Cl dxy 102 -0.397209 4 Cl dxx 46 0.388492 2 Cl py 57 0.386629 2 Cl dxz 93 -0.386987 4 Cl py Vector 80 Occ=0.000000D+00 E= 2.408619D+00 MO Center= 1.0D-01, -6.2D-02, 6.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.830764 2 Cl s 94 -0.827735 4 Cl pz 98 -0.830533 4 Cl s 17 0.724842 1 C pz 103 -0.688984 4 Cl dxy 47 -0.669413 2 Cl pz 57 -0.612964 2 Cl dxz 91 0.586764 4 Cl pz 56 0.544233 2 Cl dxy 45 0.534964 2 Cl px Vector 81 Occ=0.000000D+00 E= 2.454735D+00 MO Center= -3.1D-02, 1.0D-01, -3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.343885 1 C s 68 -1.003885 3 H s 57 -0.875419 2 Cl dxz 94 -0.874771 4 Cl pz 35 -0.854253 2 Cl s 82 -0.854209 4 Cl s 70 0.727321 3 H s 103 0.687069 4 Cl dxy 45 -0.677223 2 Cl px 91 0.662593 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.489386D+00 MO Center= 1.1D-01, -6.8D-02, 6.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.141509 4 Cl dyz 112 -1.025977 4 Cl dyz 56 -0.880030 2 Cl dxy 62 0.764209 2 Cl dxy 28 -0.711769 1 C dyz 104 0.622701 4 Cl dxz 110 -0.507745 4 Cl dxz 59 0.475014 2 Cl dyz 55 -0.471122 2 Cl dxx 61 0.461147 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.526655D+00 MO Center= 9.6D-02, -3.2D-02, 5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.005764 4 Cl dyz 104 0.897728 4 Cl dxz 112 -0.862315 4 Cl dyz 110 -0.835135 4 Cl dxz 59 -0.814545 2 Cl dyz 65 0.691413 2 Cl dyz 10 -0.589701 1 C s 12 -0.575657 1 C py 55 0.541327 2 Cl dxx 61 -0.527300 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.543858D+00 MO Center= 6.3D-02, -2.9D-02, 3.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.776196 3 H s 10 1.665083 1 C s 35 -1.633547 2 Cl s 82 -1.635471 4 Cl s 66 0.900255 2 Cl dzz 56 -0.773085 2 Cl dxy 6 -0.726302 1 C s 108 0.700711 4 Cl dxx 69 -0.685840 3 H s 24 -0.663553 1 C dxx Vector 85 Occ=0.000000D+00 E= 2.564647D+00 MO Center= 1.4D-01, -3.8D-02, 7.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.020619 4 Cl dxz 110 -0.848712 4 Cl dxz 35 -0.693940 2 Cl s 63 0.692805 2 Cl dxz 82 0.692937 4 Cl s 57 -0.679720 2 Cl dxz 60 0.674641 2 Cl dzz 106 -0.669954 4 Cl dyz 112 0.626986 4 Cl dyz 64 0.554606 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.715671D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.746495 1 C s 68 -1.194242 3 H s 14 -1.176364 1 C s 8 -0.988482 1 C py 12 0.983416 1 C py 7 -0.930986 1 C px 4 0.866783 1 C py 35 -0.804879 2 Cl s 82 -0.787245 4 Cl s 3 0.720964 1 C px Vector 87 Occ=0.000000D+00 E= 2.730140D+00 MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.738138 2 Cl s 82 -4.740648 4 Cl s 13 2.347553 1 C pz 111 1.283272 4 Cl dyy 108 1.218995 4 Cl dxx 34 -1.212261 2 Cl s 81 1.213018 4 Cl s 94 1.095646 4 Cl pz 11 -1.083032 1 C px 64 -1.084232 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.758882D+00 MO Center= -4.9D-01, 2.3D-01, -2.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -3.077578 3 H s 35 2.809033 2 Cl s 82 2.808964 4 Cl s 10 -2.240365 1 C s 11 -1.677854 1 C px 12 1.245604 1 C py 6 1.138970 1 C s 13 -1.070766 1 C pz 67 1.028355 3 H s 63 -0.931714 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.985114D+00 MO Center= -4.2D-01, 2.1D-01, -2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.589011 2 Cl s 68 -2.600107 3 H s 82 -2.590832 4 Cl s 10 2.559350 1 C s 94 1.954682 4 Cl pz 29 1.834137 1 C dzz 45 1.527571 2 Cl px 6 1.392194 1 C s 14 -1.340047 1 C s 91 -1.014937 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.183563D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.730408 1 C s 68 -2.673369 3 H s 35 -1.600322 2 Cl s 82 -1.600927 4 Cl s 14 -1.588051 1 C s 25 -1.551469 1 C dxy 19 1.271917 1 C dxy 26 0.924759 1 C dxz 28 -0.871414 1 C dyz 7 -0.757974 1 C px Vector 91 Occ=0.000000D+00 E= 3.250515D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.488541 3 H s 6 -1.196268 1 C s 27 -1.174088 1 C dyy 11 1.073797 1 C px 29 -0.861311 1 C dzz 25 0.829791 1 C dxy 20 -0.781984 1 C dxz 18 -0.746054 1 C dxx 35 -0.738181 2 Cl s 82 -0.740700 4 Cl s Vector 92 Occ=0.000000D+00 E= 3.252026D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.687602 1 C pz 94 1.423250 4 Cl pz 45 -1.119532 2 Cl px 28 -1.079217 1 C dyz 113 -0.981191 4 Cl dzz 5 -0.969123 1 C pz 29 0.952217 1 C dzz 26 0.942348 1 C dxz 22 0.927200 1 C dyz 25 0.925713 1 C dxy Vector 93 Occ=0.000000D+00 E= 3.286791D+00 MO Center= -5.9D-01, 2.1D-01, -3.2D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -1.245592 1 C dxz 22 1.195484 1 C dyz 35 -1.105547 2 Cl s 82 1.105124 4 Cl s 9 -1.015857 1 C pz 13 -0.996918 1 C pz 20 0.943571 1 C dxz 94 -0.894030 4 Cl pz 28 -0.778312 1 C dyz 24 0.688658 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.440046D+00 MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.753340 3 H s 10 2.653664 1 C s 6 -2.540359 1 C s 27 -1.898707 1 C dyy 8 -1.652175 1 C py 26 -1.645297 1 C dxz 24 -1.570656 1 C dxx 28 1.355037 1 C dyz 7 1.290599 1 C px 35 -1.231138 2 Cl s Vector 95 Occ=0.000000D+00 E= 3.462886D+00 MO Center= -5.7D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.616646 1 C px 68 1.350712 3 H s 8 -1.309376 1 C py 94 1.167606 4 Cl pz 113 -1.128687 4 Cl dzz 69 1.081068 3 H s 9 1.067171 1 C pz 45 0.834418 2 Cl px 75 -0.797286 3 H py 3 -0.752284 1 C px Vector 96 Occ=0.000000D+00 E= 3.465050D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.514599 2 Cl s 82 -1.505777 4 Cl s 20 -0.927451 1 C dxz 113 0.893749 4 Cl dzz 9 -0.875232 1 C pz 34 0.873778 2 Cl s 81 -0.864691 4 Cl s 23 -0.763112 1 C dzz 51 -0.753635 2 Cl s 61 -0.753100 2 Cl dxx Vector 97 Occ=0.000000D+00 E= 3.916344D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.849307 3 H px 72 0.816762 3 H py 74 -0.695993 3 H px 75 -0.673675 3 H py 14 0.608638 1 C s 10 0.518280 1 C s 24 -0.393382 1 C dxx 11 0.354114 1 C px 51 -0.353582 2 Cl s 98 -0.353890 4 Cl s Vector 98 Occ=0.000000D+00 E= 3.984699D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.145694 1 C pz 34 -1.090880 2 Cl s 81 1.092061 4 Cl s 73 1.074498 3 H pz 76 -1.053297 3 H pz 28 0.641044 1 C dyz 11 -0.528785 1 C px 22 -0.513758 1 C dyz 71 -0.496236 3 H px 74 0.486428 3 H px Vector 99 Occ=0.000000D+00 E= 4.485700D+00 MO Center= 1.5D-02, 2.3D-02, 1.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.345169 2 Cl s 82 7.344326 4 Cl s 34 4.722676 2 Cl s 81 4.721453 4 Cl s 14 3.600902 1 C s 113 -3.074026 4 Cl dzz 61 -2.983616 2 Cl dxx 66 -2.978470 2 Cl dzz 108 -2.891437 4 Cl dxx 64 -2.874126 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.564064D+00 MO Center= 1.1D-01, -4.1D-02, 5.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.177422 2 Cl s 82 -8.178197 4 Cl s 34 4.723669 2 Cl s 81 -4.723520 4 Cl s 108 3.097219 4 Cl dxx 111 3.104141 4 Cl dyy 64 -3.078200 2 Cl dyy 66 -3.030148 2 Cl dzz 61 -2.969395 2 Cl dxx 113 2.876835 4 Cl dzz Vector 101 Occ=0.000000D+00 E= 4.692582D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.566960 2 Cl s 82 2.570908 4 Cl s 10 -1.920051 1 C s 34 1.657826 2 Cl s 81 1.659707 4 Cl s 69 1.179430 3 H s 111 -0.996284 4 Cl dyy 64 -0.969420 2 Cl dyy 108 -0.970980 4 Cl dxx 19 -0.933405 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.572990D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.680220 1 C s 10 6.592973 1 C s 18 -3.212838 1 C dxx 21 -3.207022 1 C dyy 23 -3.217475 1 C dzz 24 -2.497979 1 C dxx 27 -2.500785 1 C dyy 29 -2.506629 1 C dzz 2 -1.857344 1 C s 14 -1.649010 1 C s Vector 103 Occ=0.000000D+00 E= 1.433622D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.410446 2 Cl s 81 3.411262 4 Cl s 35 3.340036 2 Cl s 82 3.341282 4 Cl s 32 -2.229074 2 Cl s 79 -2.229656 4 Cl s 55 -1.805429 2 Cl dxx 58 -1.804976 2 Cl dyy 60 -1.803926 2 Cl dzz 102 -1.804087 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.436736D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.509476 2 Cl s 82 -3.508877 4 Cl s 34 3.393707 2 Cl s 81 -3.392794 4 Cl s 32 -2.231150 2 Cl s 79 2.230571 4 Cl s 55 -1.821381 2 Cl dxx 58 -1.816419 2 Cl dyy 60 -1.818429 2 Cl dzz 107 1.824860 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588594D+01 MO Center= 1.4D-01, -6.2D-02, 8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.249870 2 Cl py 37 2.226483 2 Cl py 87 2.221565 4 Cl py 84 2.198470 4 Cl py 43 -1.577945 2 Cl py 90 -1.558034 4 Cl py 86 0.978182 4 Cl px 83 0.968039 4 Cl px 39 0.924321 2 Cl px 36 0.914731 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591357D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.326594 4 Cl px 83 2.302916 4 Cl px 89 -1.634907 4 Cl px 39 -1.538653 2 Cl px 41 -1.532909 2 Cl pz 36 -1.523053 2 Cl px 38 -1.517235 2 Cl pz 40 -1.098542 2 Cl py 37 -1.087436 2 Cl py 42 1.081013 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599137D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.336678 4 Cl py 84 2.314692 4 Cl py 40 -1.955059 2 Cl py 37 -1.936594 2 Cl py 90 -1.653555 4 Cl py 41 1.456791 2 Cl pz 38 1.443129 2 Cl pz 43 1.381686 2 Cl py 44 -1.033151 2 Cl pz 93 0.889823 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.609956D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.239261 4 Cl px 83 2.220422 4 Cl px 41 1.935352 2 Cl pz 38 1.918913 2 Cl pz 89 -1.597980 4 Cl px 39 1.393525 2 Cl px 36 1.381983 2 Cl px 44 -1.377975 2 Cl pz 42 -0.998195 2 Cl px 87 -0.978549 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.677900D+01 MO Center= 1.2D-01, -5.6D-02, 6.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.478026 4 Cl pz 88 2.482119 4 Cl pz 36 -1.928617 2 Cl px 39 -1.931765 2 Cl px 91 -1.888130 4 Cl pz 42 1.469292 2 Cl px 94 1.318148 4 Cl pz 38 1.236439 2 Cl pz 41 1.238465 2 Cl pz 45 -1.020852 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.746101D+01 MO Center= 1.3D-01, -5.6D-02, 7.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.533377 4 Cl pz 88 2.523526 4 Cl pz 91 -1.999957 4 Cl pz 36 1.850567 2 Cl px 39 1.843264 2 Cl px 38 -1.552268 2 Cl pz 41 -1.546407 2 Cl pz 94 1.527186 4 Cl pz 42 -1.462923 2 Cl px 44 1.222244 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.396739D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.696728 1 C s 6 5.340687 1 C s 2 -4.386292 1 C s 29 -2.780466 1 C dzz 24 -2.707619 1 C dxx 27 -2.663776 1 C dyy 18 -2.633836 1 C dxx 23 -2.640281 1 C dzz 21 -2.626561 1 C dyy 1 2.513745 1 C s Vector 112 Occ=0.000000D+00 E= 2.213412D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398733 2 Cl s 78 1.399189 4 Cl s 32 -1.246441 2 Cl s 79 -1.246849 4 Cl s 30 -1.099598 2 Cl s 77 -1.099957 4 Cl s 34 0.776590 2 Cl s 81 0.776825 4 Cl s 35 0.770551 2 Cl s 82 0.770886 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213661D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399390 2 Cl s 78 -1.398934 4 Cl s 32 -1.247982 2 Cl s 79 1.247577 4 Cl s 30 -1.099999 2 Cl s 77 1.099640 4 Cl s 35 0.801894 2 Cl s 82 -0.801703 4 Cl s 34 0.771219 2 Cl s 81 -0.770959 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027035D+02 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653960 4 Cl s 77 0.411440 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027035D+02 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653960 2 Cl s 30 0.411440 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.066047D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566521 1 C s 2 0.452984 1 C s 10 0.050811 1 C s 6 0.031160 1 C s Vector 4 Occ=1.000000D+00 E=-9.845196D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.611563 4 Cl s 79 0.494833 4 Cl s 78 -0.325221 4 Cl s 77 -0.121118 4 Cl s 33 -0.072434 2 Cl s 32 -0.058573 2 Cl s 31 0.038499 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845163D+00 MO Center= 7.3D-01, -3.6D-01, -1.2D+00, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.611555 2 Cl s 32 0.494835 2 Cl s 31 -0.325222 2 Cl s 30 -0.121118 2 Cl s 80 0.072363 4 Cl s 79 0.058587 4 Cl s 78 -0.038502 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570669D+00 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.237219 4 Cl pz 88 0.335390 4 Cl pz 91 0.046226 4 Cl pz 83 0.040244 4 Cl px Vector 7 Occ=1.000000D+00 E=-7.570637D+00 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.926988 2 Cl px 38 -0.683504 2 Cl pz 37 -0.453712 2 Cl py 39 0.251292 2 Cl px 41 -0.185287 2 Cl pz 40 -0.122992 2 Cl py 42 0.034710 2 Cl px 85 0.026692 4 Cl pz 44 -0.025530 2 Cl pz Vector 8 Occ=1.000000D+00 E=-7.563387D+00 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.066409 4 Cl px 84 -0.630055 4 Cl py 86 0.288943 4 Cl px 87 -0.170714 4 Cl py 89 0.038382 4 Cl px 85 -0.033507 4 Cl pz Vector 9 Occ=1.000000D+00 E=-7.563356D+00 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.030574 2 Cl pz 36 0.575153 2 Cl px 37 -0.377409 2 Cl py 41 0.279235 2 Cl pz 39 0.155837 2 Cl px 40 -0.102259 2 Cl py 44 0.037075 2 Cl pz Vector 10 Occ=1.000000D+00 E=-7.562164D+00 MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 6.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.066597 4 Cl py 83 0.629411 4 Cl px 87 0.288968 4 Cl py 86 0.170523 4 Cl px 90 0.038748 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.562133D+00 MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 6.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.089039 2 Cl py 36 0.585773 2 Cl px 40 0.295048 2 Cl py 39 0.158701 2 Cl px 38 0.071862 2 Cl pz 43 0.039509 2 Cl py Vector 12 Occ=1.000000D+00 E=-1.012569D+00 MO Center= -6.1D-02, 3.1D-02, -3.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.406802 2 Cl s 81 0.407259 4 Cl s 6 0.246605 1 C s 33 -0.237409 2 Cl s 80 -0.237677 4 Cl s 35 0.139032 2 Cl s 82 0.139208 4 Cl s 32 -0.122525 2 Cl s 79 -0.122661 4 Cl s 2 -0.092182 1 C s Vector 13 Occ=1.000000D+00 E=-9.437989D-01 MO Center= 3.9D-02, -2.2D-02, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.483044 2 Cl s 81 -0.482636 4 Cl s 33 -0.280692 2 Cl s 80 0.280453 4 Cl s 35 0.180534 2 Cl s 82 -0.180383 4 Cl s 32 -0.144830 2 Cl s 79 0.144705 4 Cl s 9 -0.085833 1 C pz 51 0.080679 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.066629D-01 MO Center= -4.0D-01, 2.7D-01, -2.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.408341 1 C s 34 -0.254003 2 Cl s 81 -0.254049 4 Cl s 68 0.155517 3 H s 35 -0.150686 2 Cl s 82 -0.150702 4 Cl s 33 0.147910 2 Cl s 80 0.147932 4 Cl s 94 -0.135117 4 Cl pz 2 -0.130218 1 C s Vector 15 Occ=1.000000D+00 E=-5.527561D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235881 2 Cl pz 94 -0.212950 4 Cl pz 68 -0.197777 3 H s 7 0.172780 1 C px 38 -0.151179 2 Cl pz 85 0.136302 4 Cl pz 8 -0.133642 1 C py 67 -0.125278 3 H s 3 0.115930 1 C px 9 0.111670 1 C pz Vector 16 Occ=1.000000D+00 E=-5.217825D-01 MO Center= 2.9D-02, -2.5D-02, 1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.319790 4 Cl pz 45 0.293571 2 Cl px 9 0.210961 1 C pz 85 0.204639 4 Cl pz 36 -0.186221 2 Cl px 91 -0.151385 4 Cl pz 35 0.139946 2 Cl s 82 -0.139815 4 Cl s 42 0.137329 2 Cl px 97 -0.132759 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.527039D-01 MO Center= -3.6D-03, -2.2D-02, 4.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294947 2 Cl py 93 0.269810 4 Cl py 92 0.233524 4 Cl px 45 0.184061 2 Cl px 37 -0.178036 2 Cl py 49 0.163258 2 Cl py 84 -0.163275 4 Cl py 96 0.150106 4 Cl py 83 -0.143327 4 Cl px 43 0.131744 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.027721D-01 MO Center= 1.9D-02, 1.9D-03, 1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.280259 4 Cl px 45 0.230602 2 Cl px 93 -0.231321 4 Cl py 47 0.223078 2 Cl pz 46 -0.205009 2 Cl py 95 0.182680 4 Cl px 83 -0.172819 4 Cl px 50 0.154962 2 Cl pz 96 -0.149811 4 Cl py 36 -0.143837 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.980600D-01 MO Center= 1.2D-01, -3.4D-02, 6.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408240 4 Cl py 46 -0.367091 2 Cl py 96 0.261454 4 Cl py 84 -0.248357 4 Cl py 49 -0.235645 2 Cl py 37 0.222592 2 Cl py 90 0.187822 4 Cl py 43 -0.168220 2 Cl py 47 0.153241 2 Cl pz 45 -0.099112 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.915890D-01 MO Center= 8.8D-02, -5.6D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.402378 4 Cl px 47 0.367893 2 Cl pz 95 -0.265652 4 Cl px 83 0.241715 4 Cl px 50 0.239123 2 Cl pz 38 -0.224802 2 Cl pz 89 -0.182990 4 Cl px 45 0.177735 2 Cl px 44 0.171087 2 Cl pz 48 0.122769 2 Cl px Vector 21 Occ=0.000000D+00 E=-5.385020D-02 MO Center= -5.4D-01, -2.1D-03, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.388690 1 C py 16 0.370315 1 C py 11 0.270140 1 C px 8 0.265053 1 C py 10 -0.246365 1 C s 15 0.237388 1 C px 96 -0.187067 4 Cl py 49 -0.185014 2 Cl py 4 0.177570 1 C py 7 0.174884 1 C px Vector 22 Occ=0.000000D+00 E= 5.575173D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.348777 3 H s 14 -1.637183 1 C s 15 0.815183 1 C px 16 -0.815473 1 C py 17 0.570710 1 C pz 51 -0.447091 2 Cl s 98 -0.448296 4 Cl s 10 -0.365045 1 C s 54 -0.204675 2 Cl pz 97 -0.199200 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.345317D-02 MO Center= 4.8D-01, -1.1D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.881279 1 C s 51 -3.386562 2 Cl s 98 -3.387774 4 Cl s 15 1.727181 1 C px 101 1.693615 4 Cl pz 52 1.182371 2 Cl px 54 -1.128669 2 Cl pz 17 0.954135 1 C pz 16 -0.659032 1 C py 53 -0.491317 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.709689D-02 MO Center= 8.9D-02, 2.5D-02, 3.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.049093 2 Cl s 98 -4.050411 4 Cl s 17 2.997800 1 C pz 101 1.995856 4 Cl pz 52 -1.630378 2 Cl px 15 -1.384167 1 C px 54 0.990046 2 Cl pz 16 0.712011 1 C py 53 0.641305 2 Cl py 35 -0.330128 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.797043D-02 MO Center= 1.1D-01, -4.3D-01, 1.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.502802 1 C s 10 -2.166811 1 C s 70 -2.165419 3 H s 51 -1.101074 2 Cl s 98 -1.099057 4 Cl s 52 0.670384 2 Cl px 101 0.652827 4 Cl pz 53 -0.548435 2 Cl py 97 -0.479191 4 Cl pz 48 -0.445228 2 Cl px Vector 26 Occ=0.000000D+00 E= 6.512861D-02 MO Center= -6.9D-02, 2.7D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.682135 1 C s 51 -1.072991 2 Cl s 98 -1.073068 4 Cl s 15 0.884304 1 C px 100 0.563079 4 Cl py 52 0.512822 2 Cl px 53 0.500163 2 Cl py 17 0.430113 1 C pz 99 0.391206 4 Cl px 10 -0.357818 1 C s Vector 27 Occ=0.000000D+00 E= 8.449979D-02 MO Center= -4.2D-01, 1.7D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191048 1 C pz 51 1.032644 2 Cl s 98 -1.036606 4 Cl s 52 0.693519 2 Cl px 99 -0.633495 4 Cl px 15 -0.548427 1 C px 101 -0.466087 4 Cl pz 53 -0.413407 2 Cl py 100 0.382745 4 Cl py 95 0.353839 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.274310D-02 MO Center= -2.8D-02, -5.3D-02, -1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.309571 1 C s 51 -4.527755 2 Cl s 98 -4.527411 4 Cl s 15 2.959080 1 C px 17 1.650049 1 C pz 54 -1.474231 2 Cl pz 10 -1.218362 1 C s 16 -1.199229 1 C py 99 -1.130025 4 Cl px 101 0.691673 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.838418D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.325382 2 Cl py 100 -1.257780 4 Cl py 99 -0.687376 4 Cl px 49 -0.553473 2 Cl py 52 0.555708 2 Cl px 96 0.523244 4 Cl py 95 0.262404 4 Cl px 48 -0.203697 2 Cl px 101 0.162337 4 Cl pz 51 0.154830 2 Cl s Vector 30 Occ=0.000000D+00 E= 1.065980D-01 MO Center= -1.4D-01, 4.4D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.343818 2 Cl s 98 3.344166 4 Cl s 14 -2.925160 1 C s 15 -2.463350 1 C px 70 -2.466776 3 H s 10 -1.520394 1 C s 17 -1.112020 1 C pz 100 0.956643 4 Cl py 53 0.929848 2 Cl py 97 -0.742425 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.139929D-01 MO Center= -8.1D-01, -5.3D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.680333 1 C px 14 1.579461 1 C s 10 1.148322 1 C s 53 1.063369 2 Cl py 70 -1.064527 3 H s 99 0.995025 4 Cl px 69 -0.960974 3 H s 16 -0.841401 1 C py 54 0.800466 2 Cl pz 100 0.731358 4 Cl py Vector 32 Occ=0.000000D+00 E= 1.166663D-01 MO Center= -4.0D-01, 1.4D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.878094 1 C pz 51 3.425053 2 Cl s 98 -3.431162 4 Cl s 15 -1.790821 1 C px 99 1.577598 4 Cl px 54 -1.519301 2 Cl pz 16 0.919301 1 C py 52 -0.790956 2 Cl px 100 -0.719319 4 Cl py 97 0.704126 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.440178D-01 MO Center= -1.1D+00, 9.5D-01, -7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.608933 1 C s 70 -7.811953 3 H s 16 4.178442 1 C py 51 -2.753249 2 Cl s 98 -2.753341 4 Cl s 17 -1.775498 1 C pz 15 -1.697364 1 C px 53 -1.498269 2 Cl py 69 -1.422905 3 H s 101 1.405462 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.448911D-01 MO Center= 4.5D-01, -1.8D-01, 2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.743132 1 C pz 99 1.296397 4 Cl px 13 -1.082687 1 C pz 54 -0.993572 2 Cl pz 48 0.943777 2 Cl px 52 -0.944050 2 Cl px 97 -0.904622 4 Cl pz 15 -0.807400 1 C px 11 0.499889 1 C px 100 -0.487736 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.587794D-01 MO Center= -1.1D-01, -4.2D-02, -4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.399710 1 C s 51 -11.279618 2 Cl s 98 -11.279126 4 Cl s 15 3.986031 1 C px 101 3.808390 4 Cl pz 52 2.874347 2 Cl px 35 2.678424 2 Cl s 82 2.678691 4 Cl s 54 -2.398171 2 Cl pz 17 2.375956 1 C pz Vector 36 Occ=0.000000D+00 E= 1.919449D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.636372 2 Cl s 98 -13.643612 4 Cl s 17 8.006207 1 C pz 101 4.276381 4 Cl pz 52 -3.890852 2 Cl px 15 -3.694510 1 C px 35 -3.480327 2 Cl s 82 3.481587 4 Cl s 16 1.899451 1 C py 53 1.537730 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.040430D-01 MO Center= -8.9D-01, 5.6D-01, -5.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.731852 3 H s 16 -3.376873 1 C py 10 -3.123932 1 C s 51 -2.341515 2 Cl s 70 2.330267 3 H s 98 -2.337376 4 Cl s 15 2.210014 1 C px 17 1.821241 1 C pz 11 1.041791 1 C px 12 -0.977321 1 C py Vector 38 Occ=0.000000D+00 E= 3.809749D-01 MO Center= 3.8D-02, -3.2D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.421208 1 C s 10 3.218646 1 C s 69 -2.290267 3 H s 35 1.882950 2 Cl s 51 -1.882511 2 Cl s 82 1.884498 4 Cl s 98 -1.883564 4 Cl s 6 -1.376870 1 C s 101 1.287860 4 Cl pz 16 1.274205 1 C py Vector 39 Occ=0.000000D+00 E= 4.016259D-01 MO Center= -7.3D-02, 1.1D-01, -6.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.953513 2 Cl s 82 -1.951982 4 Cl s 97 1.393001 4 Cl pz 101 -1.331204 4 Cl pz 54 -1.205666 2 Cl pz 48 -0.982238 2 Cl px 50 0.944114 2 Cl pz 51 -0.845403 2 Cl s 98 0.843889 4 Cl s 17 0.738817 1 C pz Vector 40 Occ=0.000000D+00 E= 4.183062D-01 MO Center= -7.7D-02, -1.9D-01, 1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.510801 1 C s 14 -6.501540 1 C s 6 -3.951388 1 C s 24 -2.205913 1 C dxx 27 -2.116013 1 C dyy 29 -2.014337 1 C dzz 70 2.024141 3 H s 97 1.721767 4 Cl pz 11 1.330964 1 C px 51 1.206410 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.237318D-01 MO Center= 2.9D-02, -8.8D-02, 3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.626729 2 Cl py 112 -0.597088 4 Cl dyz 62 0.520014 2 Cl dxy 96 -0.486629 4 Cl py 28 0.470973 1 C dyz 53 -0.461541 2 Cl py 99 0.377783 4 Cl px 95 -0.368777 4 Cl px 110 -0.327822 4 Cl dxz 100 0.324437 4 Cl py Vector 42 Occ=0.000000D+00 E= 4.500966D-01 MO Center= 6.9D-02, -5.2D-02, 4.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.573014 2 Cl s 82 2.571734 4 Cl s 51 -2.258464 2 Cl s 98 -2.258525 4 Cl s 16 -1.755587 1 C py 15 1.704991 1 C px 69 1.657605 3 H s 70 1.649200 3 H s 50 1.344081 2 Cl pz 54 -1.343707 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.581700D-01 MO Center= 5.1D-01, 4.8D-02, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.753472 1 C s 51 -1.672163 2 Cl s 98 -1.672081 4 Cl s 95 1.323879 4 Cl px 48 1.172008 2 Cl px 35 1.067411 2 Cl s 82 1.066431 4 Cl s 10 0.822204 1 C s 49 0.819928 2 Cl py 99 -0.803230 4 Cl px Vector 44 Occ=0.000000D+00 E= 4.586513D-01 MO Center= 1.9D-02, 8.2D-02, -1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.776882 1 C s 14 1.498105 1 C s 97 1.365586 4 Cl pz 35 -1.199526 2 Cl s 82 -1.199625 4 Cl s 49 -0.978878 2 Cl py 48 0.941028 2 Cl px 51 -0.934860 2 Cl s 98 -0.934234 4 Cl s 15 0.731715 1 C px Vector 45 Occ=0.000000D+00 E= 4.632626D-01 MO Center= -2.2D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.432215 2 Cl s 98 -2.437066 4 Cl s 50 1.442978 2 Cl pz 13 1.318549 1 C pz 97 1.106115 4 Cl pz 17 1.092379 1 C pz 95 -0.805305 4 Cl px 99 0.722621 4 Cl px 52 -0.705140 2 Cl px 35 -0.679777 2 Cl s Vector 46 Occ=0.000000D+00 E= 4.714034D-01 MO Center= -2.6D-01, 4.4D-02, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.125664 1 C s 70 -3.365535 3 H s 69 -2.426893 3 H s 16 1.807441 1 C py 10 -1.201983 1 C s 51 -1.189505 2 Cl s 98 -1.186589 4 Cl s 15 -1.129226 1 C px 17 -0.953011 1 C pz 6 0.722977 1 C s Vector 47 Occ=0.000000D+00 E= 4.756977D-01 MO Center= 4.9D-01, -2.7D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.768356 1 C pz 48 -1.607780 2 Cl px 97 1.484862 4 Cl pz 49 1.098799 2 Cl py 95 0.996488 4 Cl px 11 -0.815952 1 C px 99 -0.814649 4 Cl px 96 -0.784024 4 Cl py 52 0.683015 2 Cl px 100 0.638842 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.889151D-01 MO Center= 9.7D-02, -2.0D-02, 4.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.041240 2 Cl px 95 -0.919109 4 Cl px 96 -0.910941 4 Cl py 49 0.848322 2 Cl py 99 0.674819 4 Cl px 53 -0.636784 2 Cl py 52 -0.633088 2 Cl px 100 0.614807 4 Cl py 65 -0.594732 2 Cl dyz 109 0.477069 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122537D-01 MO Center= -2.7D-01, 9.4D-02, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.189098 1 C s 51 -3.793422 2 Cl s 98 -3.790906 4 Cl s 14 3.146779 1 C s 70 2.271502 3 H s 15 2.032402 1 C px 35 1.947112 2 Cl s 82 1.944469 4 Cl s 6 -1.478412 1 C s 17 1.226050 1 C pz Vector 50 Occ=0.000000D+00 E= 5.330094D-01 MO Center= 7.3D-02, 1.1D-02, 3.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.422993 2 Cl s 98 -5.427678 4 Cl s 35 -3.060097 2 Cl s 82 3.061229 4 Cl s 17 2.398319 1 C pz 101 1.468052 4 Cl pz 13 1.322652 1 C pz 34 1.242971 2 Cl s 81 -1.243510 4 Cl s 52 -1.213216 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.414880D-01 MO Center= 1.5D-01, -1.4D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.051620 2 Cl s 98 -1.028675 4 Cl s 49 0.943639 2 Cl py 96 -0.889810 4 Cl py 65 0.791264 2 Cl dyz 35 -0.606546 2 Cl s 82 0.567245 4 Cl s 100 0.524753 4 Cl py 52 -0.492014 2 Cl px 17 0.477963 1 C pz Vector 52 Occ=0.000000D+00 E= 5.416335D-01 MO Center= -2.2D-01, -7.7D-03, -9.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.645935 1 C s 12 -0.952897 1 C py 16 0.891549 1 C py 70 -0.843942 3 H s 68 0.748073 3 H s 82 0.584900 4 Cl s 35 0.543704 2 Cl s 10 -0.507650 1 C s 64 -0.444295 2 Cl dyy 112 0.418213 4 Cl dyz Vector 53 Occ=0.000000D+00 E= 5.605612D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.459662 1 C s 14 -7.706283 1 C s 35 -4.317328 2 Cl s 82 -4.315526 4 Cl s 51 4.167647 2 Cl s 98 4.167975 4 Cl s 69 -4.049682 3 H s 6 -2.578260 1 C s 11 -1.790405 1 C px 29 -1.626066 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.920288D-01 MO Center= -8.3D-01, 3.0D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.799363 1 C s 69 -2.181155 3 H s 35 2.027046 2 Cl s 82 2.026814 4 Cl s 12 1.899530 1 C py 10 1.599362 1 C s 51 -1.594087 2 Cl s 98 -1.593211 4 Cl s 34 -0.738237 2 Cl s 81 -0.738157 4 Cl s Vector 55 Occ=0.000000D+00 E= 6.381060D-01 MO Center= -2.1D-01, 2.8D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.678891 1 C s 35 8.432832 2 Cl s 82 8.412937 4 Cl s 10 -6.497136 1 C s 51 -5.537327 2 Cl s 98 -5.522608 4 Cl s 34 -2.830605 2 Cl s 81 -2.823498 4 Cl s 6 2.215740 1 C s 11 -2.214949 1 C px Vector 56 Occ=0.000000D+00 E= 6.425438D-01 MO Center= -5.5D-03, -9.8D-03, 1.8D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.970571 2 Cl s 82 -8.993978 4 Cl s 51 -6.521217 2 Cl s 98 6.537114 4 Cl s 17 -3.409252 1 C pz 34 -3.165547 2 Cl s 81 3.173373 4 Cl s 101 -2.195687 4 Cl pz 13 2.179292 1 C pz 61 -1.868261 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.164116D-01 MO Center= -2.5D-01, 1.6D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.833777 2 Cl s 82 -3.834857 4 Cl s 51 -3.173872 2 Cl s 98 3.174837 4 Cl s 17 -2.296874 1 C pz 13 2.096716 1 C pz 52 1.180374 2 Cl px 34 -1.139788 2 Cl s 81 1.140089 4 Cl s 95 1.116077 4 Cl px Vector 58 Occ=0.000000D+00 E= 7.902836D-01 MO Center= -3.6D-01, 1.5D-01, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.271359 1 C py 68 -2.076451 3 H s 70 1.546214 3 H s 16 -1.492871 1 C py 10 1.163057 1 C s 14 -1.060485 1 C s 35 1.023376 2 Cl s 82 1.024381 4 Cl s 112 0.987438 4 Cl dyz 13 -0.920968 1 C pz Vector 59 Occ=0.000000D+00 E= 8.262597D-01 MO Center= -7.9D-02, 9.8D-03, -3.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.106512 2 Cl s 82 2.099960 4 Cl s 14 1.972941 1 C s 6 -1.656155 1 C s 68 1.447279 3 H s 10 1.207071 1 C s 11 1.100711 1 C px 27 -1.063111 1 C dyy 34 -0.937109 2 Cl s 81 -0.934811 4 Cl s Vector 60 Occ=0.000000D+00 E= 8.870243D-01 MO Center= -1.3D-01, 4.1D-02, -7.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.304455 2 Cl s 82 -4.302567 4 Cl s 34 -1.785669 2 Cl s 81 1.785280 4 Cl s 51 -1.531555 2 Cl s 98 1.531309 4 Cl s 111 1.388350 4 Cl dyy 64 -1.278147 2 Cl dyy 108 1.275818 4 Cl dxx 97 1.256229 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.245296D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.050965 1 C s 35 -4.845382 2 Cl s 82 -4.846448 4 Cl s 11 2.579377 1 C px 14 -2.173190 1 C s 34 1.504109 2 Cl s 81 1.504522 4 Cl s 51 1.410962 2 Cl s 98 1.411071 4 Cl s 97 1.275408 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.590598D-01 MO Center= -6.3D-01, 1.5D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.074134 2 Cl s 82 -4.077867 4 Cl s 13 2.091535 1 C pz 34 -1.335446 2 Cl s 81 1.336603 4 Cl s 51 -1.199005 2 Cl s 98 1.199938 4 Cl s 48 -1.088246 2 Cl px 64 -1.046789 2 Cl dyy 97 1.005397 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.068249D+00 MO Center= -5.1D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.285422 1 C s 35 -3.820975 2 Cl s 82 -3.823588 4 Cl s 14 -3.449177 1 C s 25 -2.083625 1 C dxy 68 -1.836586 3 H s 6 -1.434388 1 C s 34 1.240607 2 Cl s 81 1.241354 4 Cl s 24 -1.184549 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.163271D+00 MO Center= -4.6D-01, 2.2D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.390060 1 C s 35 -4.542643 2 Cl s 82 -4.536979 4 Cl s 14 -3.829725 1 C s 27 -2.716658 1 C dyy 6 -2.019570 1 C s 11 1.827763 1 C px 51 1.829094 2 Cl s 98 1.827580 4 Cl s 12 -1.269329 1 C py Vector 65 Occ=0.000000D+00 E= 1.199859D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.961432 2 Cl s 82 -4.967408 4 Cl s 13 4.110356 1 C pz 11 -1.895924 1 C px 26 1.680492 1 C dxz 97 1.590193 4 Cl pz 48 -1.343404 2 Cl px 34 -1.307051 2 Cl s 81 1.308289 4 Cl s 28 1.061290 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.250543D+00 MO Center= -3.8D-01, 7.6D-02, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.157459 1 C s 26 -2.518485 1 C dxz 35 -2.202465 2 Cl s 82 -2.200040 4 Cl s 68 2.136154 3 H s 24 -2.067386 1 C dxx 27 -1.949888 1 C dyy 6 -1.920473 1 C s 69 -1.498897 3 H s 28 1.403116 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.340901D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.988923 1 C dyz 26 -1.795810 1 C dxz 29 -1.780405 1 C dzz 25 -1.736466 1 C dxy 76 -1.261869 3 H pz 24 1.211033 1 C dxx 63 1.123535 2 Cl dxz 113 1.110320 4 Cl dzz 94 -1.015225 4 Cl pz 13 -0.906468 1 C pz Vector 68 Occ=0.000000D+00 E= 1.413206D+00 MO Center= -6.5D-01, 1.6D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.097664 1 C s 68 4.254519 3 H s 6 -4.084465 1 C s 29 -3.513916 1 C dzz 24 -3.286206 1 C dxx 27 -3.214976 1 C dyy 25 2.117230 1 C dxy 75 -1.919167 3 H py 69 1.863565 3 H s 35 1.729637 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504388D+00 MO Center= -1.1D+00, 6.6D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.122524 1 C s 68 -2.798555 3 H s 14 -2.770351 1 C s 29 -2.769359 1 C dzz 69 -2.496888 3 H s 24 -2.048550 1 C dxx 27 -1.653088 1 C dyy 11 -1.453846 1 C px 12 1.448920 1 C py 26 1.345017 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.752027D+00 MO Center= 1.6D-01, -7.5D-02, 9.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.402072 2 Cl s 82 -11.398902 4 Cl s 51 -5.039344 2 Cl s 98 5.039145 4 Cl s 61 -3.578441 2 Cl dxx 64 -3.567185 2 Cl dyy 113 3.571819 4 Cl dzz 111 3.553965 4 Cl dyy 66 -3.521973 2 Cl dzz 108 3.538418 4 Cl dxx Vector 71 Occ=0.000000D+00 E= 1.773481D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.065222 2 Cl s 82 11.070932 4 Cl s 14 6.986991 1 C s 10 -5.415895 1 C s 51 -4.360024 2 Cl s 98 -4.363292 4 Cl s 113 -3.633053 4 Cl dzz 61 -3.536757 2 Cl dxx 66 -3.523785 2 Cl dzz 64 -3.420655 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.257455D+00 MO Center= 6.4D-02, -3.9D-02, 4.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.314196 2 Cl py 93 -1.274250 4 Cl py 43 1.241931 2 Cl py 90 1.203553 4 Cl py 49 0.728624 2 Cl py 96 0.720140 4 Cl py 92 -0.617751 4 Cl px 89 0.589381 4 Cl px 45 -0.538439 2 Cl px 14 -0.523338 1 C s Vector 73 Occ=0.000000D+00 E= 2.270114D+00 MO Center= 1.5D-01, -7.0D-02, 8.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.439210 4 Cl px 89 1.341214 4 Cl px 47 1.094348 2 Cl pz 44 -0.964492 2 Cl pz 95 0.920662 4 Cl px 42 -0.827618 2 Cl px 45 0.814561 2 Cl px 48 -0.633208 2 Cl px 50 -0.621128 2 Cl pz 46 0.592595 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308326D+00 MO Center= 2.3D-01, -3.9D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.455249 4 Cl py 90 -1.309361 4 Cl py 46 -1.166420 2 Cl py 43 1.086327 2 Cl py 47 0.910362 2 Cl pz 96 -0.829290 4 Cl py 44 -0.762981 2 Cl pz 49 0.693806 2 Cl py 84 0.511459 4 Cl py 50 -0.492388 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.318945D+00 MO Center= 1.4D-01, -4.7D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.244326 4 Cl px 89 -1.131665 4 Cl px 47 1.094602 2 Cl pz 44 -1.039574 2 Cl pz 68 0.859269 3 H s 45 0.774022 2 Cl px 95 -0.697044 4 Cl px 50 -0.676719 2 Cl pz 42 -0.649846 2 Cl px 93 -0.619940 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.361802D+00 MO Center= 1.4D-01, -8.3D-02, 8.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.273246 4 Cl pz 45 -1.064184 2 Cl px 91 -1.059401 4 Cl pz 42 0.894807 2 Cl px 97 -0.641939 4 Cl pz 46 0.624374 2 Cl py 13 0.588116 1 C pz 57 -0.561458 2 Cl dxz 43 -0.529483 2 Cl py 48 0.506836 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.381964D+00 MO Center= 7.1D-02, -1.2D-02, 3.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.864939 1 C s 68 1.216815 3 H s 103 0.848935 4 Cl dxy 45 0.785700 2 Cl px 94 0.743616 4 Cl pz 42 -0.653551 2 Cl px 56 0.629077 2 Cl dxy 91 -0.618521 4 Cl pz 69 -0.600464 3 H s 109 -0.545177 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398841D+00 MO Center= 1.8D-01, -9.7D-02, 1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.913793 2 Cl dyz 103 0.682885 4 Cl dxy 65 -0.614982 2 Cl dyz 105 -0.588706 4 Cl dyy 68 0.530106 3 H s 102 0.527974 4 Cl dxx 109 -0.449311 4 Cl dxy 111 0.420731 4 Cl dyy 57 0.408583 2 Cl dxz 56 0.402922 2 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.400392D+00 MO Center= 7.8D-02, -3.9D-02, 3.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.161164 2 Cl dyz 103 -0.953166 4 Cl dxy 65 -0.737147 2 Cl dyz 109 0.617825 4 Cl dxy 105 0.421851 4 Cl dyy 56 0.407059 2 Cl dxy 102 -0.396812 4 Cl dxx 93 -0.392970 4 Cl py 57 0.386288 2 Cl dxz 46 0.381542 2 Cl py Vector 80 Occ=0.000000D+00 E= 2.412868D+00 MO Center= 1.0D-01, -6.6D-02, 6.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.809164 2 Cl s 98 -0.808884 4 Cl s 94 -0.789366 4 Cl pz 17 0.703755 1 C pz 103 -0.691417 4 Cl dxy 57 -0.647871 2 Cl dxz 47 -0.642144 2 Cl pz 63 0.565554 2 Cl dxz 91 0.550846 4 Cl pz 56 0.533439 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.459093D+00 MO Center= -8.6D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.412595 1 C s 35 -0.934791 2 Cl s 82 -0.934759 4 Cl s 57 -0.901343 2 Cl dxz 94 -0.872204 4 Cl pz 68 -0.867348 3 H s 70 0.700382 3 H s 103 0.695768 4 Cl dxy 45 -0.673745 2 Cl px 91 0.656781 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.493306D+00 MO Center= 1.2D-01, -6.5D-02, 7.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.147767 4 Cl dyz 112 -1.030992 4 Cl dyz 56 -0.884555 2 Cl dxy 62 0.765767 2 Cl dxy 28 -0.714063 1 C dyz 104 0.618555 4 Cl dxz 110 -0.503720 4 Cl dxz 55 -0.469941 2 Cl dxx 59 0.468873 2 Cl dyz 61 0.462885 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.530637D+00 MO Center= 1.1D-01, -4.6D-02, 6.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.061841 4 Cl dyz 112 -0.908492 4 Cl dyz 104 0.843346 4 Cl dxz 59 -0.826932 2 Cl dyz 110 -0.785648 4 Cl dxz 65 0.705193 2 Cl dyz 10 -0.682529 1 C s 12 -0.542084 1 C py 61 -0.536078 2 Cl dxx 56 0.530021 2 Cl dxy Vector 84 Occ=0.000000D+00 E= 2.546128D+00 MO Center= 8.8D-02, -2.4D-02, 4.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.733793 3 H s 10 1.664211 1 C s 35 -1.598842 2 Cl s 82 -1.600721 4 Cl s 66 0.918625 2 Cl dzz 56 -0.752327 2 Cl dxy 104 0.749966 4 Cl dxz 110 -0.719725 4 Cl dxz 6 -0.705101 1 C s 108 0.687167 4 Cl dxx Vector 85 Occ=0.000000D+00 E= 2.564408D+00 MO Center= 1.4D-01, -3.9D-02, 7.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.026187 4 Cl dxz 110 -0.852826 4 Cl dxz 60 0.683433 2 Cl dzz 63 0.676274 2 Cl dxz 35 -0.668811 2 Cl s 82 0.667799 4 Cl s 57 -0.664376 2 Cl dxz 106 -0.666000 4 Cl dyz 112 0.623753 4 Cl dyz 64 0.551953 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.733234D+00 MO Center= -4.2D-02, -2.4D-02, -1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.696886 2 Cl s 82 -4.695718 4 Cl s 13 2.318852 1 C pz 111 1.280787 4 Cl dyy 34 -1.206009 2 Cl s 81 1.205840 4 Cl s 108 1.210309 4 Cl dxx 94 1.095101 4 Cl pz 64 -1.083107 2 Cl dyy 11 -1.070309 1 C px Vector 87 Occ=0.000000D+00 E= 2.765186D+00 MO Center= -6.2D-01, 3.2D-01, -3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.079194 3 H s 12 -1.546278 1 C py 67 -1.090391 3 H s 70 -1.015471 3 H s 35 -1.009664 2 Cl s 82 -1.002706 4 Cl s 16 0.964824 1 C py 7 0.941008 1 C px 6 -0.843290 1 C s 14 0.824206 1 C s Vector 88 Occ=0.000000D+00 E= 2.779772D+00 MO Center= -3.7D-01, 1.8D-01, -2.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.853118 1 C s 35 -2.817912 2 Cl s 82 -2.821967 4 Cl s 11 1.562168 1 C px 68 1.482596 3 H s 8 -1.059432 1 C py 14 -1.020412 1 C s 63 0.895605 2 Cl dxz 51 0.845490 2 Cl s 98 0.846294 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.012645D+00 MO Center= -4.5D-01, 2.2D-01, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.746480 3 H s 35 2.245333 2 Cl s 82 2.246797 4 Cl s 10 -2.149464 1 C s 94 -1.940443 4 Cl pz 29 -1.903006 1 C dzz 6 -1.536353 1 C s 45 -1.520524 2 Cl px 14 1.187584 1 C s 8 -1.001939 1 C py Vector 90 Occ=0.000000D+00 E= 3.255801D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.284268 3 H s 10 -2.258347 1 C s 25 1.696133 1 C dxy 14 1.564067 1 C s 35 1.366492 2 Cl s 82 1.369716 4 Cl s 19 -1.152452 1 C dxy 26 -1.053230 1 C dxz 28 1.044828 1 C dyz 7 0.867031 1 C px Vector 91 Occ=0.000000D+00 E= 3.271121D+00 MO Center= -5.2D-01, 1.7D-01, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.989286 1 C pz 94 1.673098 4 Cl pz 26 1.362612 1 C dxz 45 -1.314653 2 Cl px 13 1.233251 1 C pz 5 -1.144590 1 C pz 113 -1.083752 4 Cl dzz 29 1.059366 1 C dzz 63 -0.928267 2 Cl dxz 7 -0.916550 1 C px Vector 92 Occ=0.000000D+00 E= 3.327093D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.171428 3 H s 27 -1.209384 1 C dyy 6 -1.146554 1 C s 11 1.106289 1 C px 10 1.030705 1 C s 35 -0.963349 2 Cl s 82 -0.963624 4 Cl s 20 -0.791138 1 C dxz 18 -0.766091 1 C dxx 29 -0.745285 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.358394D+00 MO Center= -6.1D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.491107 1 C dyz 28 -1.163592 1 C dyz 20 0.903979 1 C dxz 35 -0.830118 2 Cl s 82 0.830553 4 Cl s 26 -0.687370 1 C dxz 13 -0.477844 1 C pz 19 -0.454621 1 C dxy 18 -0.435414 1 C dxx 25 0.360701 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.471267D+00 MO Center= -6.4D-01, 2.5D-01, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.281400 3 H s 8 -2.012917 1 C py 7 1.961375 1 C px 6 -1.891779 1 C s 10 1.856377 1 C s 27 -1.492021 1 C dyy 26 -1.443941 1 C dxz 9 1.384542 1 C pz 28 1.301237 1 C dyz 75 -1.276650 3 H py Vector 95 Occ=0.000000D+00 E= 3.499509D+00 MO Center= -5.4D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.626908 2 Cl s 82 -1.634407 4 Cl s 20 -0.961164 1 C dxz 113 0.882612 4 Cl dzz 34 0.857489 2 Cl s 81 -0.860401 4 Cl s 9 -0.812561 1 C pz 23 -0.778630 1 C dzz 51 -0.763851 2 Cl s 98 0.766548 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513193D+00 MO Center= -5.2D-01, 1.8D-01, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.521232 1 C s 6 -1.519585 1 C s 35 -1.524931 2 Cl s 82 -1.518424 4 Cl s 24 -1.213753 1 C dxx 113 1.183280 4 Cl dzz 68 1.154850 3 H s 27 -1.148840 1 C dyy 94 -0.932330 4 Cl pz 20 0.927527 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.963773D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.833667 3 H px 72 0.810583 3 H py 74 -0.698083 3 H px 75 -0.658715 3 H py 14 0.646378 1 C s 10 0.422649 1 C s 24 -0.387729 1 C dxx 21 -0.385394 1 C dyy 26 -0.376740 1 C dxz 51 -0.376979 2 Cl s Vector 98 Occ=0.000000D+00 E= 4.023096D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.132208 4 Cl s 13 1.126159 1 C pz 34 -1.130966 2 Cl s 73 1.068165 3 H pz 76 -1.049613 3 H pz 28 0.662524 1 C dyz 22 -0.542622 1 C dyz 11 -0.519777 1 C px 71 -0.493317 3 H px 74 0.484732 3 H px Vector 99 Occ=0.000000D+00 E= 4.494909D+00 MO Center= 6.6D-02, -1.1D-02, 3.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.480801 2 Cl s 82 7.478720 4 Cl s 34 4.842877 2 Cl s 81 4.840891 4 Cl s 14 3.639031 1 C s 113 -3.104473 4 Cl dzz 61 -3.025444 2 Cl dxx 66 -3.026382 2 Cl dzz 108 -2.946708 4 Cl dxx 64 -2.928604 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.568564D+00 MO Center= 1.0D-01, -3.9D-02, 5.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.151153 2 Cl s 82 -8.153565 4 Cl s 34 4.712715 2 Cl s 81 -4.713640 4 Cl s 108 3.086946 4 Cl dxx 111 3.094078 4 Cl dyy 64 -3.067023 2 Cl dyy 66 -3.020044 2 Cl dzz 61 -2.957460 2 Cl dxx 113 2.865869 4 Cl dzz Vector 101 Occ=0.000000D+00 E= 4.755342D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.974439 2 Cl s 82 1.977326 4 Cl s 10 -1.765583 1 C s 34 1.268942 2 Cl s 81 1.270274 4 Cl s 69 1.206946 3 H s 19 -0.987748 1 C dxy 72 0.835457 3 H py 111 -0.761221 4 Cl dyy 22 -0.743009 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.636426D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677664 1 C s 10 6.554572 1 C s 18 -3.207448 1 C dxx 21 -3.203178 1 C dyy 23 -3.209627 1 C dzz 24 -2.483602 1 C dxx 27 -2.485724 1 C dyy 29 -2.492703 1 C dzz 2 -1.847507 1 C s 14 -1.654917 1 C s Vector 103 Occ=0.000000D+00 E= 1.433700D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.411312 2 Cl s 81 3.412053 4 Cl s 35 3.339770 2 Cl s 82 3.340940 4 Cl s 32 -2.229047 2 Cl s 79 -2.229579 4 Cl s 55 -1.805658 2 Cl dxx 58 -1.805345 2 Cl dyy 60 -1.804133 2 Cl dzz 102 -1.804361 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.436830D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.510228 2 Cl s 82 -3.509704 4 Cl s 34 3.394499 2 Cl s 81 -3.393662 4 Cl s 32 -2.231063 2 Cl s 79 2.230533 4 Cl s 55 -1.821669 2 Cl dxx 58 -1.816848 2 Cl dyy 60 -1.818674 2 Cl dzz 107 1.825031 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589550D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.255112 2 Cl py 37 2.231650 2 Cl py 87 2.228752 4 Cl py 84 2.205548 4 Cl py 43 -1.581565 2 Cl py 90 -1.562923 4 Cl py 86 0.960622 4 Cl px 83 0.950602 4 Cl px 39 0.911199 2 Cl px 36 0.901660 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591902D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.363801 4 Cl px 83 2.339732 4 Cl px 89 -1.661024 4 Cl px 41 -1.620650 2 Cl pz 38 -1.604154 2 Cl pz 39 -1.529663 2 Cl px 36 -1.514085 2 Cl px 44 1.139447 2 Cl pz 42 1.074107 2 Cl px 40 -0.978321 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599619D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.374785 4 Cl py 84 2.352373 4 Cl py 40 -2.019495 2 Cl py 37 -2.000350 2 Cl py 90 -1.680169 4 Cl py 43 1.426893 2 Cl py 41 1.359097 2 Cl pz 38 1.346406 2 Cl pz 44 -0.964354 2 Cl pz 93 0.903591 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610026D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.246793 4 Cl px 83 2.227853 4 Cl px 41 1.934924 2 Cl pz 38 1.918472 2 Cl pz 89 -1.603178 4 Cl px 39 1.400767 2 Cl px 36 1.389134 2 Cl px 44 -1.377614 2 Cl pz 42 -1.003216 2 Cl px 87 -0.961220 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.677586D+01 MO Center= 1.2D-01, -5.6D-02, 6.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477889 4 Cl pz 88 2.482008 4 Cl pz 36 -1.930809 2 Cl px 39 -1.934004 2 Cl px 91 -1.887996 4 Cl pz 42 1.470806 2 Cl px 94 1.318065 4 Cl pz 38 1.235770 2 Cl pz 41 1.237803 2 Cl pz 45 -1.021629 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.745808D+01 MO Center= 1.3D-01, -5.6D-02, 7.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.533211 4 Cl pz 88 2.523383 4 Cl pz 91 -1.999803 4 Cl pz 36 1.851648 2 Cl px 39 1.844378 2 Cl px 38 -1.552471 2 Cl pz 41 -1.546626 2 Cl pz 94 1.527147 4 Cl pz 42 -1.463642 2 Cl px 44 1.222372 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.403230D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.714400 1 C s 6 5.356306 1 C s 2 -4.390742 1 C s 29 -2.786275 1 C dzz 24 -2.713501 1 C dxx 27 -2.669884 1 C dyy 18 -2.640824 1 C dxx 23 -2.647423 1 C dzz 21 -2.633315 1 C dyy 1 2.513299 1 C s Vector 112 Occ=0.000000D+00 E= 2.213428D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398766 2 Cl s 78 1.399156 4 Cl s 32 -1.246464 2 Cl s 79 -1.246813 4 Cl s 30 -1.099624 2 Cl s 77 -1.099930 4 Cl s 34 0.776600 2 Cl s 81 0.776799 4 Cl s 35 0.770553 2 Cl s 82 0.770850 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213677D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399357 2 Cl s 78 -1.398967 4 Cl s 32 -1.247946 2 Cl s 79 1.247600 4 Cl s 30 -1.099972 2 Cl s 77 1.099665 4 Cl s 35 0.801877 2 Cl s 82 -0.801721 4 Cl s 34 0.771194 2 Cl s 81 -0.770971 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 1.000 1.000 0.987 0.987 0.985 0.985 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.998 0.999 1.000 0.996 0.996 0.999 0.971 0.941 0.998 0.942 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.952 0.994 0.988 0.998 0.982 0.988 0.992 0.980 0.999 0.983 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.949 0.950 0.951 0.826 0.850 0.995 0.995 0.998 0.984 0.983 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 52 overlap 0.994 0.963 0.982 0.981 0.989 0.956 0.989 0.998 0.981 0.932 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 53 54 55 56 57 58 59 60 overlap 0.992 0.991 0.970 0.967 0.987 0.999 1.000 0.994 0.993 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.998 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.996 0.995 1.000 0.807 1.000 0.808 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 96 95 97 98 99 100 overlap 0.992 0.899 0.898 0.733 0.736 0.999 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.996 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7559 (Exact = 0.7500) center of mass -------------- x = 0.03395184 y = -0.02352413 z = 0.02126232 moments of inertia (a.u.) ------------------ 468.593751534583 58.169379980743 184.632743757318 58.169379980743 555.895850620299 -95.926896459080 184.632743757318 -95.926896459080 146.829278263233 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 -0.228511 0.368154 -0.596664 0.000000 1 0 1 0 0.260486 0.120601 0.139885 0.000000 1 0 0 1 -0.166980 0.141311 -0.308291 0.000000 2 2 0 0 -22.812589 -42.879680 -39.843360 59.910450 2 1 1 0 -0.952375 14.597095 14.890597 -30.440068 2 1 0 1 0.390038 44.152910 44.097681 -87.860553 2 0 2 0 -23.273395 -20.420977 -18.914933 16.062515 2 0 1 1 -0.414641 -23.082186 -22.590818 45.258363 2 0 0 2 -22.888514 -120.145230 -117.282449 214.539164 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.117398 0.358694 -0.600878 -0.002643 0.001716 -0.001546 2 Cl 1.411276 -0.703845 -2.332011 0.003954 -0.002063 -0.004037 3 H -2.319997 1.742876 -1.485128 -0.000645 0.000042 -0.000321 4 Cl -0.880430 0.474725 2.631446 -0.000666 0.000305 0.005903 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 6.55 | ---------------------------------------- | WALL | 0.01 | 6.56 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -959.03086804 0.0D+00 0.00591 0.00243 0.00000 0.00000 32.5 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.71636 0.00591 2 Stretch 1 3 1.07725 0.00055 3 Stretch 1 4 1.71616 0.00585 4 Bend 2 1 3 116.83844 -0.00045 5 Bend 2 1 4 119.12497 0.00096 6 Bend 3 1 4 116.85719 -0.00044 7 Torsion 2 1 3 4 -150.18626 -0.00042 8 Torsion 2 1 4 3 149.48006 -0.00002 9 Torsion 3 1 2 4 149.48566 -0.00002 10 Torsion 2 4 1 3 -149.48006 0.00002 11 Torsion 3 2 1 4 -149.48566 0.00002 12 Torsion 2 3 1 4 150.18626 0.00042 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 32.6 Time prior to 1st pass: 32.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.0309471647 -1.08D+03 9.22D-05 6.79D-05 35.0 8.95D-05 6.60D-05 d= 0,ls=0.0,diis 2 -959.0309865382 -3.94D-05 3.87D-05 1.86D-05 37.3 2.82D-05 1.33D-05 d= 0,ls=0.0,diis 3 -959.0309917984 -5.26D-06 1.72D-05 6.66D-06 39.7 1.71D-05 7.22D-06 d= 0,ls=0.0,diis 4 -959.0309957764 -3.98D-06 8.28D-06 2.24D-07 42.0 4.99D-06 1.20D-07 d= 0,ls=0.0,diis 5 -959.0309959530 -1.77D-07 4.27D-06 2.49D-08 44.3 1.98D-06 2.76D-08 Total DFT energy = -959.030995952965 One electron energy = -1572.087205553946 Coulomb energy = 549.558110471439 Exchange-Corr. energy = -62.195914850571 Nuclear repulsion energy = 125.694013980112 Numeric. integr. density = 40.999999459134 Total iterative time = 11.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027041D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653954 4 Cl s 77 0.411427 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027041D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653954 2 Cl s 30 0.411427 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.066746D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566544 1 C s 2 0.453588 1 C s 10 0.048151 1 C s 6 0.029066 1 C s Vector 4 Occ=1.000000D+00 E=-9.845327D+00 MO Center= -4.3D-01, 2.3D-01, 1.3D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.608110 4 Cl s 79 0.492157 4 Cl s 78 -0.323421 4 Cl s 77 -0.120447 4 Cl s 33 -0.097006 2 Cl s 32 -0.078481 2 Cl s 31 0.051577 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845308D+00 MO Center= 7.1D-01, -3.5D-01, -1.2D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.608101 2 Cl s 32 0.492159 2 Cl s 31 -0.323421 2 Cl s 30 -0.120448 2 Cl s 80 0.096953 4 Cl s 79 0.078496 4 Cl s 78 -0.051580 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570014D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.216613 4 Cl pz 88 0.329794 4 Cl pz 84 0.166434 4 Cl py 83 0.152733 4 Cl px 91 0.045556 4 Cl pz 87 0.045114 4 Cl py 86 0.041400 4 Cl px 36 -0.034400 2 Cl px Vector 7 Occ=1.000000D+00 E=-7.569996D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.015064 2 Cl px 38 -0.651200 2 Cl pz 37 -0.277062 2 Cl py 39 0.275157 2 Cl px 41 -0.176526 2 Cl pz 40 -0.075107 2 Cl py 85 0.041223 4 Cl pz 42 0.037877 2 Cl px Vector 8 Occ=1.000000D+00 E=-7.565470D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.009903 4 Cl py 83 0.682259 4 Cl px 87 0.273667 4 Cl py 85 -0.223475 4 Cl pz 86 0.184881 4 Cl px 88 -0.060560 4 Cl pz 90 0.036300 4 Cl py Vector 9 Occ=1.000000D+00 E=-7.565452D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.121629 2 Cl py 36 0.465023 2 Cl px 40 0.303943 2 Cl py 38 0.247034 2 Cl pz 39 0.126012 2 Cl px 41 0.066943 2 Cl pz 43 0.040418 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563448D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.022981 4 Cl px 84 -0.698389 4 Cl py 86 0.277178 4 Cl px 87 -0.189230 4 Cl py 89 0.036808 4 Cl px 85 -0.032901 4 Cl pz 90 -0.025110 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563430D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.024217 2 Cl pz 36 0.534934 2 Cl px 37 -0.447377 2 Cl py 41 0.277513 2 Cl pz 39 0.144940 2 Cl px 40 -0.121217 2 Cl py 44 0.036837 2 Cl pz Vector 12 Occ=1.000000D+00 E=-1.030606D+00 MO Center= -9.8D-02, 3.5D-02, -5.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.391878 2 Cl s 81 0.392105 4 Cl s 6 0.289931 1 C s 33 -0.228215 2 Cl s 80 -0.228348 4 Cl s 35 0.126681 2 Cl s 82 0.126766 4 Cl s 32 -0.117759 2 Cl s 79 -0.117826 4 Cl s 2 -0.104234 1 C s Vector 13 Occ=1.000000D+00 E=-9.512488D-01 MO Center= 3.3D-02, -2.3D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481747 2 Cl s 81 -0.481555 4 Cl s 33 -0.279381 2 Cl s 80 0.279269 4 Cl s 35 0.174852 2 Cl s 82 -0.174783 4 Cl s 32 -0.144231 2 Cl s 79 0.144172 4 Cl s 9 -0.095329 1 C pz 51 0.081518 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.353185D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.421427 1 C s 34 -0.274216 2 Cl s 81 -0.274231 4 Cl s 35 -0.170030 2 Cl s 82 -0.170034 4 Cl s 10 0.163606 1 C s 33 0.161772 2 Cl s 80 0.161778 4 Cl s 2 -0.134574 1 C s 68 0.129652 3 H s Vector 15 Occ=1.000000D+00 E=-5.682447D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219118 2 Cl pz 94 -0.200777 4 Cl pz 68 -0.191885 3 H s 7 0.173351 1 C px 8 -0.167717 1 C py 38 -0.141647 2 Cl pz 85 0.129549 4 Cl pz 67 -0.126045 3 H s 9 0.119968 1 C pz 82 -0.113721 4 Cl s Vector 16 Occ=1.000000D+00 E=-5.364074D-01 MO Center= 1.3D-02, -1.1D-02, 8.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.307678 4 Cl pz 45 0.289027 2 Cl px 9 0.230736 1 C pz 85 0.199117 4 Cl pz 36 -0.185092 2 Cl px 35 0.146760 2 Cl s 82 -0.146681 4 Cl s 91 -0.147079 4 Cl pz 5 0.138176 1 C pz 42 0.136491 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.941348D-01 MO Center= -1.6D-01, -1.0D-04, -7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266634 2 Cl py 93 0.230056 4 Cl py 92 0.198978 4 Cl px 8 0.190485 1 C py 37 -0.163161 2 Cl py 7 0.158996 1 C px 84 -0.140916 4 Cl py 12 0.129301 1 C py 11 0.128435 1 C px 49 0.128923 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.153825D-01 MO Center= 1.2D-01, -5.5D-02, 7.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385046 2 Cl py 93 -0.383415 4 Cl py 96 -0.235867 4 Cl py 37 -0.234418 2 Cl py 49 0.235388 2 Cl py 84 0.233308 4 Cl py 43 0.178453 2 Cl py 90 -0.177633 4 Cl py 92 -0.152857 4 Cl px 45 0.149847 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.055100D-01 MO Center= 3.4D-02, -5.6D-03, 1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296835 4 Cl px 45 0.239318 2 Cl px 47 0.233555 2 Cl pz 93 -0.216234 4 Cl py 95 0.191709 4 Cl px 46 -0.186879 2 Cl py 83 -0.182641 4 Cl px 50 0.161771 2 Cl pz 36 -0.148852 2 Cl px 38 -0.142120 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.935610D-01 MO Center= 9.1D-02, -4.3D-02, 5.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398498 2 Cl pz 92 -0.374206 4 Cl px 50 0.256719 2 Cl pz 95 -0.246848 4 Cl px 38 -0.243938 2 Cl pz 83 0.224387 4 Cl px 44 0.185791 2 Cl pz 89 -0.170392 4 Cl px 93 0.153574 4 Cl py 45 0.135326 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.795959D-01 MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336170 1 C py 8 0.303505 1 C py 93 -0.242230 4 Cl py 46 -0.230054 2 Cl py 11 0.223966 1 C px 96 -0.208051 4 Cl py 49 -0.203611 2 Cl py 4 0.199865 1 C py 7 0.198604 1 C px 45 -0.177948 2 Cl px Vector 22 Occ=0.000000D+00 E= 1.207270D-03 MO Center= -1.7D+00, 1.5D+00, -1.2D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.706138 3 H s 14 -2.113620 1 C s 16 -0.984193 1 C py 15 0.830156 1 C px 17 0.617489 1 C pz 51 -0.446350 2 Cl s 98 -0.447206 4 Cl s 10 -0.382266 1 C s 35 0.222788 2 Cl s 82 0.222879 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.896827D-02 MO Center= 4.1D-01, -8.9D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.965578 1 C s 51 -3.634585 2 Cl s 98 -3.635147 4 Cl s 15 1.836384 1 C px 101 1.697800 4 Cl pz 52 1.171305 2 Cl px 54 -1.152212 2 Cl pz 17 1.026961 1 C pz 16 -0.753946 1 C py 70 0.685165 3 H s Vector 24 Occ=0.000000D+00 E= 3.455760D-02 MO Center= 7.1D-02, 2.4D-03, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.419696 2 Cl s 98 -4.421199 4 Cl s 17 3.195131 1 C pz 101 2.081133 4 Cl pz 52 -1.717016 2 Cl px 15 -1.475043 1 C px 54 0.997433 2 Cl pz 16 0.758698 1 C py 53 0.689017 2 Cl py 35 -0.456274 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.546981D-02 MO Center= 2.1D-01, -4.6D-01, 2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.119324 1 C s 10 -2.567230 1 C s 70 -1.824316 3 H s 51 -1.606848 2 Cl s 98 -1.605136 4 Cl s 101 0.932396 4 Cl pz 52 0.862486 2 Cl px 97 -0.600338 4 Cl pz 48 -0.527512 2 Cl px 53 -0.527593 2 Cl py Vector 26 Occ=0.000000D+00 E= 6.463164D-02 MO Center= -2.2D-01, 4.3D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.156402 1 C s 51 -1.682670 2 Cl s 98 -1.682603 4 Cl s 15 1.146101 1 C px 52 0.557032 2 Cl px 17 0.489863 1 C pz 100 0.480164 4 Cl py 101 0.407121 4 Cl pz 53 0.331399 2 Cl py 49 -0.320404 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.279105D-02 MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.372211 1 C pz 51 1.324104 2 Cl s 98 -1.326410 4 Cl s 15 -0.632570 1 C px 99 -0.600463 4 Cl px 52 0.546612 2 Cl px 54 0.404883 2 Cl pz 100 0.361016 4 Cl py 53 -0.333233 2 Cl py 95 0.332942 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.271054D-02 MO Center= 6.5D-02, -1.9D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.445509 1 C s 51 -4.612074 2 Cl s 98 -4.611698 4 Cl s 15 3.449688 1 C px 17 1.896963 1 C pz 54 -1.553381 2 Cl pz 10 -1.518231 1 C s 99 -1.315760 4 Cl px 16 -1.283714 1 C py 101 0.711929 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.795459D-02 MO Center= 1.0D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.339686 2 Cl py 100 -1.296737 4 Cl py 99 -0.647248 4 Cl px 49 -0.570104 2 Cl py 52 0.562769 2 Cl px 96 0.545210 4 Cl py 95 0.255124 4 Cl px 48 -0.206501 2 Cl px 101 0.125090 4 Cl pz 98 -0.080288 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.016002D-01 MO Center= -7.0D-02, 4.2D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.589370 2 Cl s 98 2.590087 4 Cl s 14 -2.067969 1 C s 70 -2.053924 3 H s 15 -2.036730 1 C px 10 -1.464710 1 C s 100 1.226644 4 Cl py 53 1.145931 2 Cl py 17 -0.779598 1 C pz 16 -0.678454 1 C py Vector 31 Occ=0.000000D+00 E= 1.113454D-01 MO Center= -6.3D-01, -7.0D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.071449 1 C py 14 -1.869761 1 C s 51 1.477965 2 Cl s 98 1.463492 4 Cl s 53 -1.193571 2 Cl py 100 -0.980163 4 Cl py 70 -0.814930 3 H s 99 -0.771510 4 Cl px 97 -0.673774 4 Cl pz 10 -0.661602 1 C s Vector 32 Occ=0.000000D+00 E= 1.119020D-01 MO Center= -4.4D-01, 1.8D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.198409 1 C pz 51 2.929139 2 Cl s 98 -2.939923 4 Cl s 15 -1.475784 1 C px 54 -1.279880 2 Cl pz 99 1.156491 4 Cl px 97 0.896695 4 Cl pz 16 0.753338 1 C py 48 -0.646736 2 Cl px 13 0.641351 1 C pz Vector 33 Occ=0.000000D+00 E= 1.376379D-01 MO Center= 5.7D-01, -2.2D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.367966 1 C pz 51 2.498639 2 Cl s 98 -2.491764 4 Cl s 99 1.829222 4 Cl px 15 -1.557817 1 C px 52 -1.542699 2 Cl px 54 -1.229569 2 Cl pz 13 -0.923778 1 C pz 48 0.837041 2 Cl px 16 0.802077 1 C py Vector 34 Occ=0.000000D+00 E= 1.439026D-01 MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.705617 3 H s 16 -4.247127 1 C py 14 -4.110089 1 C s 15 3.549357 1 C px 51 -2.970542 2 Cl s 98 -2.973269 4 Cl s 17 2.649572 1 C pz 10 1.343932 1 C s 35 1.161617 2 Cl s 82 1.162261 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.573500D-01 MO Center= -5.4D-02, -1.8D-02, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.709182 1 C s 51 -11.423382 2 Cl s 98 -11.424094 4 Cl s 101 4.016756 4 Cl pz 52 3.041167 2 Cl px 15 2.669944 1 C px 35 2.623187 2 Cl s 82 2.623377 4 Cl s 70 -2.310361 3 H s 54 -2.174509 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.916435D-01 MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.473858 2 Cl s 98 -13.478592 4 Cl s 17 7.668889 1 C pz 101 4.210088 4 Cl pz 52 -3.769473 2 Cl px 15 -3.538484 1 C px 35 -3.393226 2 Cl s 82 3.394008 4 Cl s 16 1.818550 1 C py 54 1.570362 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.956721D-01 MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.746022 3 H s 16 -3.458917 1 C py 70 2.867911 3 H s 10 -2.840482 1 C s 15 2.293965 1 C px 17 1.876291 1 C pz 51 -1.877536 2 Cl s 98 -1.864600 4 Cl s 14 -1.664736 1 C s 12 -0.971208 1 C py Vector 38 Occ=0.000000D+00 E= 3.784035D-01 MO Center= 4.8D-02, -9.5D-03, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.104805 1 C s 10 3.239114 1 C s 69 -2.115305 3 H s 51 -1.871598 2 Cl s 98 -1.872177 4 Cl s 35 1.814909 2 Cl s 82 1.815774 4 Cl s 6 -1.382319 1 C s 101 1.239699 4 Cl pz 52 1.094490 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.985096D-01 MO Center= -7.1D-02, 1.5D-01, -6.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.846267 2 Cl s 82 -1.845441 4 Cl s 97 1.273397 4 Cl pz 101 -1.268503 4 Cl pz 54 -1.135917 2 Cl pz 48 -0.941313 2 Cl px 51 -0.890604 2 Cl s 98 0.889738 4 Cl s 50 0.855390 2 Cl pz 52 0.726915 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.127013D-01 MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.615939 2 Cl py 35 0.605163 2 Cl s 82 -0.604334 4 Cl s 97 0.561823 4 Cl pz 112 -0.541401 4 Cl dyz 54 -0.504074 2 Cl pz 101 -0.498521 4 Cl pz 62 0.487757 2 Cl dxy 53 -0.465757 2 Cl py 28 0.461969 1 C dyz Vector 41 Occ=0.000000D+00 E= 4.147206D-01 MO Center= -1.3D-01, -1.5D-01, -2.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.841784 1 C s 14 -6.506434 1 C s 6 -3.767046 1 C s 24 -2.119537 1 C dxx 27 -1.962064 1 C dyy 70 1.957862 3 H s 29 -1.935130 1 C dzz 97 1.523739 4 Cl pz 11 1.293741 1 C px 51 1.282531 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.473182D-01 MO Center= -1.2D-01, 1.2D-01, -8.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.278622 3 H s 69 -2.218583 3 H s 16 2.175932 1 C py 35 -2.127536 2 Cl s 82 -2.126993 4 Cl s 15 -1.725720 1 C px 51 1.637068 2 Cl s 98 1.637200 4 Cl s 17 -1.313848 1 C pz 54 1.142234 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.532578D-01 MO Center= 5.3D-02, -1.3D-02, 2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.096133 1 C s 97 1.499163 4 Cl pz 48 1.179968 2 Cl px 51 -1.084549 2 Cl s 98 -1.084570 4 Cl s 15 1.066626 1 C px 35 -0.983010 2 Cl s 82 -0.983036 4 Cl s 70 0.966281 3 H s 49 -0.787067 2 Cl py Vector 44 Occ=0.000000D+00 E= 4.565705D-01 MO Center= 4.6D-01, 8.8D-02, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.646403 2 Cl s 82 1.645843 4 Cl s 51 -1.636695 2 Cl s 98 -1.636887 4 Cl s 14 1.546438 1 C s 95 1.282627 4 Cl px 15 0.993305 1 C px 49 0.983733 2 Cl py 54 -0.829265 2 Cl pz 50 0.814659 2 Cl pz Vector 45 Occ=0.000000D+00 E= 4.607794D-01 MO Center= -1.7D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.405640 2 Cl s 98 -2.412365 4 Cl s 13 1.546166 1 C pz 50 1.436316 2 Cl pz 97 1.332624 4 Cl pz 17 1.012568 1 C pz 11 -0.714125 1 C px 95 -0.646577 4 Cl px 48 -0.629592 2 Cl px 99 0.604392 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.634474D-01 MO Center= 5.5D-02, -7.2D-02, 4.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.030054 1 C s 70 -2.859599 3 H s 69 -2.268659 3 H s 51 -2.219976 2 Cl s 98 -2.214169 4 Cl s 16 1.506245 1 C py 35 1.072559 2 Cl s 82 1.070797 4 Cl s 95 0.707264 4 Cl px 96 -0.678811 4 Cl py Vector 47 Occ=0.000000D+00 E= 4.746743D-01 MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.638740 1 C pz 48 -1.562806 2 Cl px 97 1.366962 4 Cl pz 49 1.105720 2 Cl py 95 1.077597 4 Cl px 99 -0.884141 4 Cl px 96 -0.856229 4 Cl py 11 -0.756279 1 C px 52 0.741483 2 Cl px 100 0.689064 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.854208D-01 MO Center= 1.1D-01, -1.9D-02, 5.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.085276 2 Cl px 95 -0.985806 4 Cl px 96 -0.898182 4 Cl py 49 0.847226 2 Cl py 99 0.731420 4 Cl px 52 -0.652367 2 Cl px 53 -0.636061 2 Cl py 100 0.595042 4 Cl py 65 -0.586228 2 Cl dyz 46 -0.448527 2 Cl py Vector 49 Occ=0.000000D+00 E= 5.089279D-01 MO Center= -3.2D-01, 8.0D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.857112 2 Cl s 98 -3.855924 4 Cl s 10 3.823277 1 C s 14 3.362658 1 C s 70 2.134314 3 H s 35 2.108346 2 Cl s 82 2.106934 4 Cl s 15 2.070391 1 C px 6 -1.450302 1 C s 17 1.210413 1 C pz Vector 50 Occ=0.000000D+00 E= 5.152230D-01 MO Center= -2.7D-01, -6.6D-02, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.128098 1 C py 12 -0.825658 1 C py 51 0.811138 2 Cl s 98 0.812091 4 Cl s 11 -0.632797 1 C px 70 -0.568179 3 H s 14 -0.527454 1 C s 69 -0.507414 3 H s 68 0.502661 3 H s 7 0.431723 1 C px Vector 51 Occ=0.000000D+00 E= 5.309719D-01 MO Center= 7.3D-02, 2.8D-02, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.353717 2 Cl s 98 -5.356133 4 Cl s 35 -2.914619 2 Cl s 82 2.915267 4 Cl s 17 2.353109 1 C pz 101 1.447381 4 Cl pz 13 1.310582 1 C pz 34 1.199835 2 Cl s 52 -1.200802 2 Cl px 81 -1.200146 4 Cl s Vector 52 Occ=0.000000D+00 E= 5.383023D-01 MO Center= 1.5D-01, -1.7D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.414779 2 Cl s 98 -1.414819 4 Cl s 49 0.974008 2 Cl py 96 -0.896849 4 Cl py 65 0.780549 2 Cl dyz 35 -0.773432 2 Cl s 82 0.773128 4 Cl s 17 0.631225 1 C pz 52 -0.554535 2 Cl px 100 0.520428 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.573050D-01 MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.167976 1 C s 14 -6.317263 1 C s 69 -4.355221 3 H s 35 -3.285870 2 Cl s 82 -3.284932 4 Cl s 51 3.266184 2 Cl s 98 3.266591 4 Cl s 6 -2.425860 1 C s 11 -1.853077 1 C px 12 1.728723 1 C py Vector 54 Occ=0.000000D+00 E= 5.742824D-01 MO Center= -7.5D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.653976 1 C s 69 -1.740942 3 H s 10 1.585658 1 C s 35 1.574991 2 Cl s 82 1.574915 4 Cl s 12 1.430579 1 C py 51 -1.408240 2 Cl s 98 -1.407838 4 Cl s 52 0.692978 2 Cl px 34 -0.600605 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.337521D-01 MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.097097 1 C s 35 8.863919 2 Cl s 82 8.858680 4 Cl s 10 -6.865746 1 C s 51 -5.824102 2 Cl s 98 -5.820160 4 Cl s 34 -3.004419 2 Cl s 81 -3.002538 4 Cl s 6 2.303880 1 C s 11 -1.973546 1 C px Vector 56 Occ=0.000000D+00 E= 6.441827D-01 MO Center= -1.3D-02, 3.6D-04, -5.3D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.992338 2 Cl s 82 -8.999988 4 Cl s 51 -6.616937 2 Cl s 98 6.622245 4 Cl s 17 -3.418580 1 C pz 34 -3.165481 2 Cl s 81 3.168050 4 Cl s 101 -2.207853 4 Cl pz 13 2.155531 1 C pz 61 -1.882035 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.187416D-01 MO Center= -2.4D-01, 1.6D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.682017 2 Cl s 82 -3.682325 4 Cl s 51 -3.118781 2 Cl s 98 3.119193 4 Cl s 17 -2.239210 1 C pz 13 2.012202 1 C pz 52 1.160564 2 Cl px 95 1.117092 4 Cl px 34 -1.090056 2 Cl s 81 1.090139 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.919069D-01 MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.268923 1 C py 68 -1.976803 3 H s 70 1.481090 3 H s 16 -1.423225 1 C py 10 1.416115 1 C s 35 1.107608 2 Cl s 82 1.108341 4 Cl s 14 -0.986995 1 C s 112 0.968900 4 Cl dyz 13 -0.883724 1 C pz Vector 59 Occ=0.000000D+00 E= 8.263928D-01 MO Center= -6.6D-02, -1.2D-02, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.907861 2 Cl s 82 1.904073 4 Cl s 14 1.828025 1 C s 6 -1.686064 1 C s 68 1.520887 3 H s 10 1.294038 1 C s 11 1.178232 1 C px 27 -1.072774 1 C dyy 24 -0.931307 1 C dxx 12 -0.924187 1 C py Vector 60 Occ=0.000000D+00 E= 8.841510D-01 MO Center= -1.2D-01, 3.2D-02, -6.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.471321 2 Cl s 82 -4.470463 4 Cl s 34 -1.862708 2 Cl s 81 1.862548 4 Cl s 51 -1.596806 2 Cl s 98 1.596731 4 Cl s 111 1.418802 4 Cl dyy 64 -1.307660 2 Cl dyy 97 1.304403 4 Cl pz 108 1.303197 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.306005D-01 MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.937747 1 C s 35 -4.706360 2 Cl s 82 -4.705836 4 Cl s 11 2.670252 1 C px 14 -2.089282 1 C s 34 1.438200 2 Cl s 81 1.438041 4 Cl s 51 1.371603 2 Cl s 98 1.371273 4 Cl s 13 1.273782 1 C pz Vector 62 Occ=0.000000D+00 E= 9.531784D-01 MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.932449 2 Cl s 82 -3.935886 4 Cl s 13 1.976080 1 C pz 34 -1.302060 2 Cl s 81 1.303124 4 Cl s 51 -1.217488 2 Cl s 98 1.218421 4 Cl s 48 -1.053965 2 Cl px 64 -1.034272 2 Cl dyy 28 -0.974464 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.062057D+00 MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.538112 1 C s 35 -4.065511 2 Cl s 82 -4.067046 4 Cl s 14 -3.555370 1 C s 25 -2.079494 1 C dxy 68 -1.900711 3 H s 6 -1.446801 1 C s 34 1.322343 2 Cl s 81 1.322792 4 Cl s 24 -1.180579 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.159163D+00 MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.995928 1 C s 35 -4.757631 2 Cl s 82 -4.754519 4 Cl s 14 -3.936514 1 C s 27 -2.855917 1 C dyy 6 -2.203399 1 C s 11 1.921661 1 C px 51 1.888778 2 Cl s 98 1.887918 4 Cl s 12 -1.356956 1 C py Vector 65 Occ=0.000000D+00 E= 1.199328D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.135301 2 Cl s 82 -5.138778 4 Cl s 13 4.234285 1 C pz 11 -1.953911 1 C px 26 1.674409 1 C dxz 97 1.633546 4 Cl pz 48 -1.398500 2 Cl px 34 -1.344918 2 Cl s 81 1.345650 4 Cl s 51 -1.076413 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.247023D+00 MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.036800 1 C s 26 -2.518410 1 C dxz 35 -2.095484 2 Cl s 82 -2.093313 4 Cl s 24 -2.075901 1 C dxx 68 2.069118 3 H s 6 -1.854144 1 C s 27 -1.847809 1 C dyy 69 -1.559984 3 H s 28 1.360988 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.334468D+00 MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.997474 1 C dyz 26 -1.802228 1 C dxz 29 -1.787610 1 C dzz 25 -1.743194 1 C dxy 76 -1.279952 3 H pz 24 1.214996 1 C dxx 63 1.132287 2 Cl dxz 113 1.116930 4 Cl dzz 94 -1.027552 4 Cl pz 13 -0.888952 1 C pz Vector 68 Occ=0.000000D+00 E= 1.403942D+00 MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.332071 1 C s 68 4.249797 3 H s 6 -4.186667 1 C s 29 -3.567138 1 C dzz 24 -3.361728 1 C dxx 27 -3.256568 1 C dyy 25 2.108248 1 C dxy 75 -1.938632 3 H py 69 1.850869 3 H s 35 1.662438 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.483054D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.273351 1 C s 68 -2.822688 3 H s 29 -2.794374 1 C dzz 14 -2.646065 1 C s 69 -2.584007 3 H s 24 -2.058670 1 C dxx 27 -1.665023 1 C dyy 11 -1.493728 1 C px 12 1.458618 1 C py 26 1.374112 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.755864D+00 MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.458610 2 Cl s 82 -11.457313 4 Cl s 51 -5.070493 2 Cl s 98 5.070553 4 Cl s 61 -3.589062 2 Cl dxx 64 -3.578337 2 Cl dyy 111 3.566016 4 Cl dyy 113 3.578904 4 Cl dzz 108 3.548233 4 Cl dxx 66 -3.527205 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.776070D+00 MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.148197 2 Cl s 82 11.150891 4 Cl s 14 7.085194 1 C s 10 -5.648651 1 C s 51 -4.399426 2 Cl s 98 -4.401018 4 Cl s 113 -3.656911 4 Cl dzz 61 -3.557306 2 Cl dxx 66 -3.544287 2 Cl dzz 64 -3.436928 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.250025D+00 MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.301094 2 Cl py 93 -1.262662 4 Cl py 43 1.228564 2 Cl py 90 1.189328 4 Cl py 49 0.720826 2 Cl py 96 0.712438 4 Cl py 92 -0.632203 4 Cl px 89 0.599725 4 Cl px 14 -0.594636 1 C s 45 -0.556578 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267686D+00 MO Center= 1.5D-01, -7.1D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.417755 4 Cl px 89 1.320436 4 Cl px 47 1.015157 2 Cl pz 95 0.911263 4 Cl px 44 -0.900998 2 Cl pz 42 -0.844773 2 Cl px 45 0.846035 2 Cl px 46 0.680483 2 Cl py 48 -0.643447 2 Cl px 43 -0.602693 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.304194D+00 MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.426983 4 Cl py 90 -1.280784 4 Cl py 46 -1.114410 2 Cl py 43 1.038460 2 Cl py 47 0.990602 2 Cl pz 44 -0.833978 2 Cl pz 96 -0.821183 4 Cl py 49 0.674499 2 Cl py 50 -0.540183 2 Cl pz 84 0.499477 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.318971D+00 MO Center= 1.3D-01, -4.3D-02, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.229188 4 Cl px 89 -1.114647 4 Cl px 47 1.082920 2 Cl pz 44 -1.027620 2 Cl pz 68 0.867605 3 H s 45 0.766583 2 Cl px 95 -0.688597 4 Cl px 50 -0.667731 2 Cl pz 42 -0.639576 2 Cl px 93 -0.627262 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.364798D+00 MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.234475 4 Cl pz 45 -1.040466 2 Cl px 91 -1.029562 4 Cl pz 42 0.875674 2 Cl px 97 -0.620190 4 Cl pz 46 0.610744 2 Cl py 57 -0.599956 2 Cl dxz 13 0.585790 1 C pz 43 -0.518365 2 Cl py 48 0.494764 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.377354D+00 MO Center= 8.0D-02, -1.5D-02, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.771026 1 C s 68 1.305859 3 H s 103 0.901575 4 Cl dxy 45 0.737197 2 Cl px 94 0.686282 4 Cl pz 56 0.656981 2 Cl dxy 42 -0.618346 2 Cl px 69 -0.595153 3 H s 109 -0.583091 4 Cl dxy 91 -0.578229 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.391824D+00 MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.903597 2 Cl dyz 105 -0.614750 4 Cl dyy 65 -0.607724 2 Cl dyz 103 0.599924 4 Cl dxy 102 0.537844 4 Cl dxx 68 0.482495 3 H s 111 0.438903 4 Cl dyy 58 -0.427478 2 Cl dyy 57 0.423850 2 Cl dxz 109 -0.395178 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.395936D+00 MO Center= 7.5D-02, -3.6D-02, 4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.156282 2 Cl dyz 103 -0.952522 4 Cl dxy 65 -0.734485 2 Cl dyz 109 0.619265 4 Cl dxy 105 0.428452 4 Cl dyy 46 0.400509 2 Cl py 102 -0.399865 4 Cl dxx 56 0.392623 2 Cl dxy 93 -0.394463 4 Cl py 57 0.386375 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.408696D+00 MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.837695 4 Cl pz 51 0.828692 2 Cl s 98 -0.828548 4 Cl s 17 0.721263 1 C pz 103 -0.697851 4 Cl dxy 47 -0.669679 2 Cl pz 57 -0.605014 2 Cl dxz 91 0.594125 4 Cl pz 45 0.546816 2 Cl px 56 0.549433 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.456511D+00 MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.359490 1 C s 68 -0.994108 3 H s 35 -0.894609 2 Cl s 82 -0.894467 4 Cl s 57 -0.879552 2 Cl dxz 94 -0.872447 4 Cl pz 70 0.732149 3 H s 103 0.683055 4 Cl dxy 45 -0.676216 2 Cl px 91 0.659407 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.490075D+00 MO Center= 1.1D-01, -6.8D-02, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.147759 4 Cl dyz 112 -1.034426 4 Cl dyz 56 -0.879547 2 Cl dxy 62 0.765968 2 Cl dxy 28 -0.717331 1 C dyz 104 0.616995 4 Cl dxz 110 -0.505683 4 Cl dxz 59 0.475369 2 Cl dyz 55 -0.469782 2 Cl dxx 61 0.459563 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.527548D+00 MO Center= 9.8D-02, -2.6D-02, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.989953 4 Cl dyz 104 0.914344 4 Cl dxz 110 -0.857223 4 Cl dxz 112 -0.850269 4 Cl dyz 59 -0.797928 2 Cl dyz 65 0.682463 2 Cl dyz 12 -0.575804 1 C py 10 -0.555116 1 C s 55 0.555763 2 Cl dxx 61 -0.525903 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544499D+00 MO Center= 6.5D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.776449 3 H s 10 1.690666 1 C s 35 -1.671391 2 Cl s 82 -1.672555 4 Cl s 66 0.907792 2 Cl dzz 56 -0.788715 2 Cl dxy 6 -0.735508 1 C s 108 0.711918 4 Cl dxx 69 -0.685216 3 H s 62 0.679209 2 Cl dxy Vector 85 Occ=0.000000D+00 E= 2.570339D+00 MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.030311 4 Cl dxz 110 -0.861507 4 Cl dxz 35 -0.702391 2 Cl s 82 0.701894 4 Cl s 63 0.695790 2 Cl dxz 57 -0.677586 2 Cl dxz 60 0.679965 2 Cl dzz 106 -0.661600 4 Cl dyz 112 0.623294 4 Cl dyz 64 0.555064 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.717779D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.704085 1 C s 68 -1.237043 3 H s 14 -1.167264 1 C s 12 1.010972 1 C py 8 -0.981361 1 C py 7 -0.925519 1 C px 4 0.864071 1 C py 35 -0.756644 2 Cl s 82 -0.746495 4 Cl s 3 0.713498 1 C px Vector 87 Occ=0.000000D+00 E= 2.733294D+00 MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.759455 2 Cl s 82 -4.761871 4 Cl s 13 2.364610 1 C pz 111 1.282063 4 Cl dyy 34 -1.216795 2 Cl s 81 1.217531 4 Cl s 108 1.213266 4 Cl dxx 94 1.142837 4 Cl pz 11 -1.090891 1 C px 64 -1.080425 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.758976D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.102379 3 H s 35 -2.768197 2 Cl s 82 -2.766362 4 Cl s 10 2.227674 1 C s 11 1.694995 1 C px 12 -1.241871 1 C py 6 -1.142924 1 C s 13 1.077108 1 C pz 67 -1.031178 3 H s 63 0.938890 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.991701D+00 MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.607521 2 Cl s 82 -2.608504 4 Cl s 10 2.562004 1 C s 68 -2.528547 3 H s 94 1.987558 4 Cl pz 29 1.850095 1 C dzz 45 1.552661 2 Cl px 6 1.410054 1 C s 14 -1.309808 1 C s 91 -1.025694 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.186633D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.806955 1 C s 68 -2.667179 3 H s 35 -1.646106 2 Cl s 82 -1.646360 4 Cl s 14 -1.636858 1 C s 25 -1.562040 1 C dxy 19 1.279349 1 C dxy 26 0.914207 1 C dxz 28 -0.867078 1 C dyz 7 -0.750728 1 C px Vector 91 Occ=0.000000D+00 E= 3.253374D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.460449 3 H s 6 -1.202791 1 C s 27 -1.178446 1 C dyy 11 1.086046 1 C px 29 -0.872280 1 C dzz 25 0.812252 1 C dxy 20 -0.792797 1 C dxz 35 -0.754199 2 Cl s 82 -0.754965 4 Cl s 18 -0.749701 1 C dxx Vector 92 Occ=0.000000D+00 E= 3.255866D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.633884 1 C pz 94 1.363889 4 Cl pz 28 -1.135024 1 C dyz 45 -1.080529 2 Cl px 22 0.997383 1 C dyz 113 -0.944080 4 Cl dzz 5 -0.934050 1 C pz 25 0.934205 1 C dxy 29 0.928321 1 C dzz 26 0.880494 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.286929D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.310130 1 C dxz 22 -1.134519 1 C dyz 35 1.137154 2 Cl s 82 -1.136961 4 Cl s 9 1.119437 1 C pz 13 1.051986 1 C pz 94 0.974506 4 Cl pz 20 -0.934263 1 C dxz 45 -0.755921 2 Cl px 24 -0.732262 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.441605D+00 MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.756524 3 H s 10 2.676565 1 C s 6 -2.585526 1 C s 27 -1.910188 1 C dyy 24 -1.619047 1 C dxx 26 -1.618385 1 C dxz 8 -1.587572 1 C py 28 1.327916 1 C dyz 35 -1.267285 2 Cl s 82 -1.269497 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.462706D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.519910 2 Cl s 82 -1.520694 4 Cl s 113 0.925775 4 Cl dzz 20 -0.917648 1 C dxz 9 -0.910467 1 C pz 34 0.894776 2 Cl s 81 -0.897898 4 Cl s 23 -0.766037 1 C dzz 61 -0.761168 2 Cl dxx 51 -0.756790 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.466468D+00 MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.713213 1 C px 68 1.547218 3 H s 8 -1.406665 1 C py 94 1.178422 4 Cl pz 9 1.123133 1 C pz 113 -1.113186 4 Cl dzz 69 1.085464 3 H s 45 0.856648 2 Cl px 75 -0.851987 3 H py 3 -0.791028 1 C px Vector 97 Occ=0.000000D+00 E= 3.917902D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.849939 3 H px 72 0.815571 3 H py 74 -0.697447 3 H px 75 -0.674267 3 H py 14 0.617926 1 C s 10 0.531943 1 C s 24 -0.398432 1 C dxx 51 -0.357414 2 Cl s 98 -0.357616 4 Cl s 11 0.355568 1 C px Vector 98 Occ=0.000000D+00 E= 3.985241D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.150624 1 C pz 34 -1.106565 2 Cl s 81 1.107313 4 Cl s 73 1.074934 3 H pz 76 -1.054005 3 H pz 28 0.641973 1 C dyz 11 -0.531131 1 C px 22 -0.513444 1 C dyz 71 -0.496399 3 H px 74 0.486721 3 H px Vector 99 Occ=0.000000D+00 E= 4.484926D+00 MO Center= 1.7D-02, 2.2D-02, 2.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.363235 2 Cl s 82 7.362450 4 Cl s 34 4.714704 2 Cl s 81 4.713831 4 Cl s 14 3.648732 1 C s 113 -3.079175 4 Cl dzz 61 -2.988596 2 Cl dxx 66 -2.984478 2 Cl dzz 108 -2.896791 4 Cl dxx 64 -2.878406 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.569046D+00 MO Center= 1.0D-01, -4.1D-02, 5.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.210849 2 Cl s 82 -8.211687 4 Cl s 34 4.717228 2 Cl s 81 -4.717387 4 Cl s 108 3.103594 4 Cl dxx 111 3.111059 4 Cl dyy 64 -3.084310 2 Cl dyy 66 -3.037017 2 Cl dzz 61 -2.972352 2 Cl dxx 113 2.879741 4 Cl dzz Vector 101 Occ=0.000000D+00 E= 4.696556D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.555829 2 Cl s 82 2.557688 4 Cl s 10 -1.905950 1 C s 34 1.648922 2 Cl s 81 1.649766 4 Cl s 69 1.181816 3 H s 111 -0.988874 4 Cl dyy 64 -0.961626 2 Cl dyy 108 -0.962726 4 Cl dxx 19 -0.932750 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.575989D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.678314 1 C s 10 6.598797 1 C s 18 -3.213411 1 C dxx 21 -3.207806 1 C dyy 23 -3.218170 1 C dzz 24 -2.500636 1 C dxx 27 -2.502850 1 C dyy 29 -2.508329 1 C dzz 2 -1.857569 1 C s 14 -1.637097 1 C s Vector 103 Occ=0.000000D+00 E= 1.433654D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.407234 2 Cl s 81 3.407661 4 Cl s 35 3.345322 2 Cl s 82 3.345989 4 Cl s 32 -2.229230 2 Cl s 79 -2.229537 4 Cl s 55 -1.805113 2 Cl dxx 58 -1.804514 2 Cl dyy 60 -1.803650 2 Cl dzz 102 -1.803373 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.436964D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.527379 2 Cl s 82 -3.527072 4 Cl s 34 3.395022 2 Cl s 81 -3.394541 4 Cl s 32 -2.231113 2 Cl s 79 2.230808 4 Cl s 55 -1.823372 2 Cl dxx 58 -1.818364 2 Cl dyy 60 -1.820056 2 Cl dzz 107 1.826801 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588880D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.250190 2 Cl py 37 2.226861 2 Cl py 87 2.221708 4 Cl py 84 2.198670 4 Cl py 43 -1.578568 2 Cl py 90 -1.558497 4 Cl py 86 0.978457 4 Cl px 83 0.968337 4 Cl px 39 0.923766 2 Cl px 36 0.914203 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591516D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.323504 4 Cl px 83 2.299877 4 Cl px 89 -1.632770 4 Cl px 39 -1.533671 2 Cl px 41 -1.530811 2 Cl pz 36 -1.518159 2 Cl px 38 -1.515150 2 Cl pz 40 -1.108593 2 Cl py 37 -1.097392 2 Cl py 42 1.077916 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599266D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.333732 4 Cl py 84 2.311791 4 Cl py 40 -1.948022 2 Cl py 37 -1.929651 2 Cl py 90 -1.651566 4 Cl py 41 1.466416 2 Cl pz 38 1.452651 2 Cl pz 43 1.376941 2 Cl py 44 -1.039710 2 Cl pz 93 0.889069 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610708D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.239652 4 Cl px 83 2.220981 4 Cl px 41 1.935752 2 Cl pz 38 1.919472 2 Cl pz 89 -1.599494 4 Cl px 39 1.393800 2 Cl px 36 1.382346 2 Cl px 44 -1.379538 2 Cl pz 42 -0.998901 2 Cl px 87 -0.978945 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678225D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477526 4 Cl pz 88 2.481557 4 Cl pz 36 -1.932919 2 Cl px 39 -1.936007 2 Cl px 91 -1.888241 4 Cl pz 42 1.473218 2 Cl px 94 1.321096 4 Cl pz 38 1.227126 2 Cl pz 41 1.229136 2 Cl pz 45 -1.026653 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.749507D+01 MO Center= 1.3D-01, -5.7D-02, 7.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536039 4 Cl pz 88 2.525366 4 Cl pz 91 -2.007501 4 Cl pz 36 1.853182 2 Cl px 39 1.845291 2 Cl px 38 -1.554418 2 Cl pz 41 -1.548031 2 Cl pz 94 1.549410 4 Cl pz 42 -1.468775 2 Cl px 44 1.227549 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397540D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.708299 1 C s 6 5.342956 1 C s 2 -4.387142 1 C s 29 -2.779063 1 C dzz 24 -2.708890 1 C dxx 27 -2.664894 1 C dyy 18 -2.635042 1 C dxx 23 -2.641828 1 C dzz 21 -2.627881 1 C dyy 1 2.513832 1 C s Vector 112 Occ=0.000000D+00 E= 2.213415D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398843 2 Cl s 78 1.399077 4 Cl s 32 -1.246538 2 Cl s 79 -1.246747 4 Cl s 30 -1.099686 2 Cl s 77 -1.099869 4 Cl s 34 0.775854 2 Cl s 81 0.775973 4 Cl s 35 0.771807 2 Cl s 82 0.771982 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213687D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399295 2 Cl s 78 -1.399062 4 Cl s 32 -1.247972 2 Cl s 79 1.247765 4 Cl s 30 -1.099915 2 Cl s 77 1.099732 4 Cl s 35 0.805779 2 Cl s 82 -0.805684 4 Cl s 34 0.771463 2 Cl s 81 -0.771331 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027030D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653942 4 Cl s 77 0.411429 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027030D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653942 2 Cl s 30 0.411429 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.065875D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566512 1 C s 2 0.452997 1 C s 10 0.050853 1 C s 6 0.031159 1 C s Vector 4 Occ=1.000000D+00 E=-9.844916D+00 MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.602670 4 Cl s 79 0.487625 4 Cl s 78 -0.320488 4 Cl s 33 -0.126686 2 Cl s 77 -0.119355 4 Cl s 32 -0.102474 2 Cl s 31 0.067354 2 Cl s 30 0.025084 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.844896D+00 MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.602659 2 Cl s 32 0.487628 2 Cl s 31 -0.320489 2 Cl s 80 0.126630 4 Cl s 30 -0.119356 2 Cl s 79 0.102489 4 Cl s 78 -0.067357 4 Cl s 77 -0.025084 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570378D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.236334 4 Cl pz 88 0.335149 4 Cl pz 83 0.049071 4 Cl px 91 0.046191 4 Cl pz 36 -0.034590 2 Cl px Vector 7 Occ=1.000000D+00 E=-7.570360D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.931864 2 Cl px 38 -0.675780 2 Cl pz 37 -0.453744 2 Cl py 39 0.252613 2 Cl px 41 -0.183194 2 Cl pz 40 -0.123000 2 Cl py 85 0.045891 4 Cl pz 42 0.034891 2 Cl px 44 -0.025236 2 Cl pz Vector 8 Occ=1.000000D+00 E=-7.563103D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.064283 4 Cl px 84 -0.632980 4 Cl py 86 0.288367 4 Cl px 87 -0.171506 4 Cl py 85 -0.042114 4 Cl pz 89 0.038314 4 Cl px Vector 9 Occ=1.000000D+00 E=-7.563085D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.035090 2 Cl pz 36 0.566961 2 Cl px 37 -0.377201 2 Cl py 41 0.280458 2 Cl pz 39 0.153617 2 Cl px 40 -0.102203 2 Cl py 44 0.037245 2 Cl pz Vector 10 Occ=1.000000D+00 E=-7.561877D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.064438 4 Cl py 83 0.632023 4 Cl px 87 0.288383 4 Cl py 86 0.171231 4 Cl px 90 0.038687 4 Cl py 37 -0.035085 2 Cl py 85 -0.025485 4 Cl pz Vector 11 Occ=1.000000D+00 E=-7.561860D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.088586 2 Cl py 36 0.585070 2 Cl px 40 0.294925 2 Cl py 39 0.158510 2 Cl px 38 0.076188 2 Cl pz 43 0.039511 2 Cl py 84 0.034294 4 Cl py Vector 12 Occ=1.000000D+00 E=-1.015306D+00 MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.405695 2 Cl s 81 0.405936 4 Cl s 6 0.247262 1 C s 33 -0.236819 2 Cl s 80 -0.236960 4 Cl s 35 0.138336 2 Cl s 82 0.138430 4 Cl s 32 -0.122164 2 Cl s 79 -0.122236 4 Cl s 2 -0.092847 1 C s Vector 13 Occ=1.000000D+00 E=-9.443679D-01 MO Center= 3.7D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482655 2 Cl s 81 -0.482442 4 Cl s 33 -0.280612 2 Cl s 80 0.280487 4 Cl s 35 0.180735 2 Cl s 82 -0.180656 4 Cl s 32 -0.144732 2 Cl s 79 0.144666 4 Cl s 9 -0.086946 1 C pz 51 0.080401 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.062834D-01 MO Center= -3.9D-01, 2.7D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406642 1 C s 34 -0.255032 2 Cl s 81 -0.255051 4 Cl s 68 0.155615 3 H s 35 -0.151545 2 Cl s 82 -0.151550 4 Cl s 33 0.148482 2 Cl s 80 0.148491 4 Cl s 94 -0.135671 4 Cl pz 2 -0.129752 1 C s Vector 15 Occ=1.000000D+00 E=-5.544099D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235518 2 Cl pz 94 -0.212903 4 Cl pz 68 -0.197508 3 H s 7 0.172693 1 C px 38 -0.151295 2 Cl pz 85 0.136597 4 Cl pz 8 -0.133821 1 C py 67 -0.125155 3 H s 3 0.115811 1 C px 9 0.111606 1 C pz Vector 16 Occ=1.000000D+00 E=-5.227665D-01 MO Center= 3.1D-02, -2.6D-02, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.318750 4 Cl pz 45 0.293942 2 Cl px 9 0.211369 1 C pz 85 0.204494 4 Cl pz 36 -0.186863 2 Cl px 91 -0.151431 4 Cl pz 35 0.139155 2 Cl s 82 -0.139081 4 Cl s 42 0.137914 2 Cl px 97 -0.132308 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.541404D-01 MO Center= -5.5D-03, -2.2D-02, 3.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294295 2 Cl py 93 0.268900 4 Cl py 92 0.232862 4 Cl px 45 0.183170 2 Cl px 37 -0.177771 2 Cl py 49 0.162294 2 Cl py 84 -0.162823 4 Cl py 96 0.149035 4 Cl py 83 -0.143049 4 Cl px 43 0.131508 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.030246D-01 MO Center= 1.8D-02, 2.8D-03, 8.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.280139 4 Cl px 93 -0.230801 4 Cl py 45 0.229370 2 Cl px 47 0.224040 2 Cl pz 46 -0.204284 2 Cl py 95 0.182651 4 Cl px 83 -0.172855 4 Cl px 50 0.155962 2 Cl pz 96 -0.149531 4 Cl py 36 -0.143066 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.977834D-01 MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408119 4 Cl py 46 -0.368776 2 Cl py 96 0.261422 4 Cl py 84 -0.248278 4 Cl py 49 -0.236700 2 Cl py 37 0.223621 2 Cl py 90 0.187727 4 Cl py 43 -0.168957 2 Cl py 47 0.145923 2 Cl pz 45 -0.103483 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.908389D-01 MO Center= 8.8D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.401730 4 Cl px 47 0.372191 2 Cl pz 95 -0.265768 4 Cl px 50 0.242374 2 Cl pz 83 0.241219 4 Cl px 38 -0.227403 2 Cl pz 89 -0.182640 4 Cl px 44 0.173117 2 Cl pz 45 0.173517 2 Cl px 94 0.122495 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.322125D-02 MO Center= -5.3D-01, -2.1D-03, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389215 1 C py 16 0.373384 1 C py 11 0.270725 1 C px 8 0.264913 1 C py 10 -0.243590 1 C s 15 0.238529 1 C px 96 -0.188398 4 Cl py 49 -0.187009 2 Cl py 4 0.177185 1 C py 7 0.175198 1 C px Vector 22 Occ=0.000000D+00 E= 5.873074D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.375654 3 H s 14 -1.522579 1 C s 15 0.856413 1 C px 16 -0.834812 1 C py 17 0.594066 1 C pz 51 -0.515226 2 Cl s 98 -0.515948 4 Cl s 10 -0.355276 1 C s 54 -0.227065 2 Cl pz 97 -0.197049 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.488156D-02 MO Center= 4.9D-01, -1.3D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.223376 1 C s 51 -3.483769 2 Cl s 98 -3.484665 4 Cl s 15 1.739905 1 C px 101 1.740087 4 Cl pz 52 1.227619 2 Cl px 54 -1.137309 2 Cl pz 17 0.955878 1 C pz 16 -0.641565 1 C py 53 -0.514544 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.736524D-02 MO Center= 8.4D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.085593 2 Cl s 98 -4.086014 4 Cl s 17 2.997880 1 C pz 101 2.002972 4 Cl pz 52 -1.638301 2 Cl px 15 -1.384255 1 C px 54 0.991034 2 Cl pz 16 0.711972 1 C py 53 0.644423 2 Cl py 35 -0.341096 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.866773D-02 MO Center= 7.3D-02, -4.7D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.242256 1 C s 10 -2.150082 1 C s 70 -2.155562 3 H s 51 -0.977839 2 Cl s 98 -0.976727 4 Cl s 52 0.603432 2 Cl px 101 0.572195 4 Cl pz 53 -0.547829 2 Cl py 97 -0.463301 4 Cl pz 100 -0.441306 4 Cl py Vector 26 Occ=0.000000D+00 E= 6.506773D-02 MO Center= -4.1D-02, 3.1D-01, -9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.874399 1 C s 51 -1.115812 2 Cl s 98 -1.115884 4 Cl s 15 0.887662 1 C px 100 0.539267 4 Cl py 52 0.520750 2 Cl px 53 0.480258 2 Cl py 10 -0.436843 1 C s 17 0.427819 1 C pz 99 0.406387 4 Cl px Vector 27 Occ=0.000000D+00 E= 8.455485D-02 MO Center= -4.2D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.204061 1 C pz 51 1.055112 2 Cl s 98 -1.057340 4 Cl s 52 0.695849 2 Cl px 99 -0.628084 4 Cl px 15 -0.555080 1 C px 101 -0.473755 4 Cl pz 53 -0.415802 2 Cl py 100 0.381068 4 Cl py 95 0.352996 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.255709D-02 MO Center= -2.0D-02, -6.7D-02, 6.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.337749 1 C s 51 -4.585864 2 Cl s 98 -4.585665 4 Cl s 15 3.000945 1 C px 17 1.674979 1 C pz 54 -1.466946 2 Cl pz 16 -1.221061 1 C py 10 -1.177559 1 C s 99 -1.125698 4 Cl px 101 0.690486 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.848924D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.330102 2 Cl py 100 -1.263288 4 Cl py 99 -0.687355 4 Cl px 52 0.557310 2 Cl px 49 -0.551881 2 Cl py 96 0.522981 4 Cl py 95 0.262196 4 Cl px 48 -0.206035 2 Cl px 51 0.167018 2 Cl s 98 -0.166935 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.069387D-01 MO Center= -1.9D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.478389 2 Cl s 98 3.478906 4 Cl s 14 -2.975831 1 C s 15 -2.624852 1 C px 70 -2.611992 3 H s 10 -1.521009 1 C s 17 -1.182058 1 C pz 53 1.016043 2 Cl py 100 1.002405 4 Cl py 97 -0.698953 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.148096D-01 MO Center= -8.0D-01, -5.3D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.059573 1 C s 15 -1.395769 1 C px 10 1.329041 1 C s 53 0.989302 2 Cl py 99 0.974435 4 Cl px 69 -0.956250 3 H s 16 -0.919194 1 C py 70 -0.769485 3 H s 54 0.754739 2 Cl pz 97 0.738547 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.172007D-01 MO Center= -3.9D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.943023 1 C pz 51 3.469245 2 Cl s 98 -3.472720 4 Cl s 15 -1.820490 1 C px 99 1.634133 4 Cl px 54 -1.561214 2 Cl pz 16 0.935463 1 C py 52 -0.834476 2 Cl px 100 -0.737714 4 Cl py 97 0.684719 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.442196D-01 MO Center= -1.1D+00, 9.6D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.663608 1 C s 70 -7.861215 3 H s 16 4.192171 1 C py 51 -2.754017 2 Cl s 98 -2.753486 4 Cl s 17 -1.785632 1 C pz 15 -1.710039 1 C px 53 -1.496271 2 Cl py 69 -1.424984 3 H s 101 1.392805 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.466027D-01 MO Center= 4.4D-01, -1.7D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.588089 1 C pz 99 1.261533 4 Cl px 13 -1.106608 1 C pz 54 -0.992613 2 Cl pz 48 0.964258 2 Cl px 97 -0.931941 4 Cl pz 52 -0.886225 2 Cl px 15 -0.735453 1 C px 11 0.511056 1 C px 100 -0.477539 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.599116D-01 MO Center= -6.5D-02, -5.6D-02, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.561978 1 C s 51 -11.333739 2 Cl s 98 -11.333167 4 Cl s 15 4.004068 1 C px 101 3.838024 4 Cl pz 52 2.900510 2 Cl px 35 2.723700 2 Cl s 82 2.723823 4 Cl s 54 -2.407707 2 Cl pz 17 2.383619 1 C pz Vector 36 Occ=0.000000D+00 E= 1.921295D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.706741 2 Cl s 98 -13.710935 4 Cl s 17 7.988586 1 C pz 101 4.285277 4 Cl pz 52 -3.910900 2 Cl px 15 -3.687131 1 C px 35 -3.486018 2 Cl s 82 3.486766 4 Cl s 16 1.895807 1 C py 53 1.545623 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.046938D-01 MO Center= -8.9D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.758924 3 H s 16 -3.393647 1 C py 10 -3.123243 1 C s 70 2.384897 3 H s 51 -2.193730 2 Cl s 15 2.181526 1 C px 98 -2.190797 4 Cl s 17 1.812394 1 C pz 11 1.049622 1 C px 12 -0.984358 1 C py Vector 38 Occ=0.000000D+00 E= 3.812456D-01 MO Center= 3.2D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.420770 1 C s 10 3.267514 1 C s 69 -2.296325 3 H s 51 -1.889274 2 Cl s 98 -1.889785 4 Cl s 35 1.869723 2 Cl s 82 1.870610 4 Cl s 6 -1.389152 1 C s 16 1.277333 1 C py 101 1.276728 4 Cl pz Vector 39 Occ=0.000000D+00 E= 4.012134D-01 MO Center= -7.5D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.976830 2 Cl s 82 -1.975894 4 Cl s 97 1.393344 4 Cl pz 101 -1.350618 4 Cl pz 54 -1.221776 2 Cl pz 48 -0.978875 2 Cl px 50 0.947575 2 Cl pz 51 -0.894487 2 Cl s 98 0.893569 4 Cl s 17 0.732137 1 C pz Vector 40 Occ=0.000000D+00 E= 4.173853D-01 MO Center= -8.4D-02, -1.9D-01, 5.6D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.509018 1 C s 14 -6.625293 1 C s 6 -3.951619 1 C s 24 -2.208172 1 C dxx 27 -2.114642 1 C dyy 70 2.040349 3 H s 29 -2.017472 1 C dzz 97 1.697524 4 Cl pz 11 1.357207 1 C px 51 1.257844 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.237989D-01 MO Center= 3.3D-02, -8.8D-02, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.635696 2 Cl py 112 -0.594674 4 Cl dyz 62 0.520392 2 Cl dxy 96 -0.497431 4 Cl py 28 0.471143 1 C dyz 53 -0.468592 2 Cl py 99 0.380110 4 Cl px 95 -0.373959 4 Cl px 100 0.332755 4 Cl py 110 -0.322491 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.506566D-01 MO Center= 7.3D-02, -7.3D-02, 5.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.444661 2 Cl s 82 2.443999 4 Cl s 51 -2.321277 2 Cl s 98 -2.321342 4 Cl s 16 -1.745104 1 C py 15 1.726344 1 C px 70 1.606492 3 H s 69 1.581874 3 H s 14 1.315209 1 C s 54 -1.311256 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.578927D-01 MO Center= 5.3D-01, 3.9D-02, 2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.869633 1 C s 51 -1.930396 2 Cl s 98 -1.930291 4 Cl s 10 1.452069 1 C s 48 1.367547 2 Cl px 95 1.284008 4 Cl px 15 1.012064 1 C px 99 -0.825159 4 Cl px 35 0.761954 2 Cl s 82 0.761463 4 Cl s Vector 44 Occ=0.000000D+00 E= 4.588699D-01 MO Center= 1.2D-02, 9.1D-02, -1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.681210 1 C s 35 -1.668224 2 Cl s 82 -1.668086 4 Cl s 97 1.338398 4 Cl pz 49 -1.102067 2 Cl py 50 -0.824121 2 Cl pz 101 -0.672779 4 Cl pz 48 0.622282 2 Cl px 96 -0.588819 4 Cl py 34 0.569039 2 Cl s Vector 45 Occ=0.000000D+00 E= 4.625189D-01 MO Center= -2.2D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.455796 2 Cl s 98 -2.458759 4 Cl s 50 1.459119 2 Cl pz 13 1.326249 1 C pz 97 1.117891 4 Cl pz 17 1.104480 1 C pz 95 -0.816398 4 Cl px 99 0.737681 4 Cl px 52 -0.716452 2 Cl px 35 -0.615682 2 Cl s Vector 46 Occ=0.000000D+00 E= 4.704806D-01 MO Center= -2.5D-01, 5.0D-02, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.321824 1 C s 70 -3.343696 3 H s 69 -2.510927 3 H s 16 1.816922 1 C py 51 -1.322206 2 Cl s 98 -1.319989 4 Cl s 15 -1.077903 1 C px 17 -0.930682 1 C pz 10 -0.902260 1 C s 6 0.652548 1 C s Vector 47 Occ=0.000000D+00 E= 4.765065D-01 MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.778992 1 C pz 48 -1.586043 2 Cl px 97 1.484798 4 Cl pz 49 1.128644 2 Cl py 95 0.972253 4 Cl px 11 -0.821109 1 C px 96 -0.812850 4 Cl py 99 -0.794225 4 Cl px 100 0.659691 4 Cl py 52 0.648555 2 Cl px Vector 48 Occ=0.000000D+00 E= 4.887970D-01 MO Center= 1.1D-01, -1.6D-02, 5.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.093802 2 Cl px 95 -0.950089 4 Cl px 96 -0.886796 4 Cl py 49 0.812999 2 Cl py 99 0.700212 4 Cl px 52 -0.647999 2 Cl px 53 -0.623713 2 Cl py 65 -0.596163 2 Cl dyz 100 0.596555 4 Cl py 109 0.479041 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122379D-01 MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.222335 1 C s 51 -3.816839 2 Cl s 98 -3.815627 4 Cl s 14 3.088913 1 C s 70 2.339131 3 H s 15 2.060627 1 C px 35 1.983879 2 Cl s 82 1.982443 4 Cl s 6 -1.488137 1 C s 16 -1.253835 1 C py Vector 50 Occ=0.000000D+00 E= 5.334875D-01 MO Center= 6.7D-02, 5.4D-04, 3.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.521915 2 Cl s 98 -5.524419 4 Cl s 35 -3.099087 2 Cl s 82 3.099695 4 Cl s 17 2.420816 1 C pz 101 1.495438 4 Cl pz 13 1.324506 1 C pz 34 1.265889 2 Cl s 81 -1.266179 4 Cl s 52 -1.242868 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.429735D-01 MO Center= -2.2D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.705425 1 C s 12 -0.979158 1 C py 16 0.889737 1 C py 70 -0.873499 3 H s 68 0.771344 3 H s 35 0.578640 2 Cl s 82 0.575621 4 Cl s 10 -0.565243 1 C s 64 -0.451940 2 Cl dyy 112 0.400802 4 Cl dyz Vector 52 Occ=0.000000D+00 E= 5.437206D-01 MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.939891 2 Cl py 51 0.898891 2 Cl s 96 -0.897973 4 Cl py 98 -0.901225 4 Cl s 65 0.799930 2 Cl dyz 100 0.518204 4 Cl py 82 0.506583 4 Cl s 35 -0.503028 2 Cl s 52 -0.453568 2 Cl px 93 0.440305 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.607324D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.478987 1 C s 14 -7.725907 1 C s 35 -4.296394 2 Cl s 82 -4.295394 4 Cl s 51 4.171892 2 Cl s 98 4.172246 4 Cl s 69 -4.053557 3 H s 6 -2.588705 1 C s 11 -1.806869 1 C px 29 -1.635670 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.923115D-01 MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.671555 1 C s 69 -2.188115 3 H s 12 1.918446 1 C py 35 1.918615 2 Cl s 82 1.918573 4 Cl s 10 1.720850 1 C s 51 -1.518788 2 Cl s 98 -1.518274 4 Cl s 52 0.712801 2 Cl px 34 -0.699861 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.397961D-01 MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.817329 1 C s 35 8.565739 2 Cl s 82 8.558544 4 Cl s 10 -6.642978 1 C s 51 -5.592232 2 Cl s 98 -5.586864 4 Cl s 34 -2.869191 2 Cl s 81 -2.866617 4 Cl s 6 2.244252 1 C s 11 -2.241431 1 C px Vector 56 Occ=0.000000D+00 E= 6.456331D-01 MO Center= -2.9D-02, 2.3D-04, -1.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.137474 2 Cl s 82 -9.146885 4 Cl s 51 -6.605128 2 Cl s 98 6.611552 4 Cl s 17 -3.450909 1 C pz 34 -3.212313 2 Cl s 81 3.215446 4 Cl s 13 2.279099 1 C pz 101 -2.213421 4 Cl pz 61 -1.878632 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.183218D-01 MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.580540 2 Cl s 82 -3.580741 4 Cl s 51 -3.023035 2 Cl s 98 3.023351 4 Cl s 17 -2.208082 1 C pz 13 2.021628 1 C pz 52 1.137903 2 Cl px 95 1.126767 4 Cl px 34 -1.047072 2 Cl s 81 1.047118 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.919497D-01 MO Center= -3.7D-01, 1.5D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.279947 1 C py 68 -2.110788 3 H s 70 1.570587 3 H s 16 -1.508288 1 C py 14 -1.192916 1 C s 10 1.176952 1 C s 112 0.988895 4 Cl dyz 13 -0.931063 1 C pz 35 0.922873 2 Cl s 82 0.923888 4 Cl s Vector 59 Occ=0.000000D+00 E= 8.303908D-01 MO Center= -8.2D-02, 1.2D-02, -4.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.022488 2 Cl s 82 2.018814 4 Cl s 14 1.861497 1 C s 6 -1.730898 1 C s 68 1.428105 3 H s 10 1.414032 1 C s 11 1.129251 1 C px 27 -1.106049 1 C dyy 24 -0.941845 1 C dxx 34 -0.911106 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.897859D-01 MO Center= -1.4D-01, 4.2D-02, -7.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.301579 2 Cl s 82 -4.300179 4 Cl s 34 -1.792131 2 Cl s 81 1.791785 4 Cl s 51 -1.536567 2 Cl s 98 1.536335 4 Cl s 111 1.393799 4 Cl dyy 64 -1.283568 2 Cl dyy 108 1.278962 4 Cl dxx 97 1.251760 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.268947D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.059002 1 C s 35 -4.843802 2 Cl s 82 -4.843953 4 Cl s 11 2.573415 1 C px 14 -2.156935 1 C s 34 1.497133 2 Cl s 81 1.497231 4 Cl s 51 1.399152 2 Cl s 98 1.399073 4 Cl s 97 1.276704 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.604400D-01 MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.093081 2 Cl s 82 -4.096197 4 Cl s 13 2.078078 1 C pz 34 -1.343795 2 Cl s 81 1.344770 4 Cl s 51 -1.200072 2 Cl s 98 1.200863 4 Cl s 48 -1.092626 2 Cl px 64 -1.054570 2 Cl dyy 97 1.007055 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.071263D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.279301 1 C s 35 -3.831521 2 Cl s 82 -3.833086 4 Cl s 14 -3.456626 1 C s 25 -2.090874 1 C dxy 68 -1.826831 3 H s 6 -1.418703 1 C s 34 1.235993 2 Cl s 81 1.236446 4 Cl s 24 -1.181493 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.166782D+00 MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.636142 1 C s 35 -4.641000 2 Cl s 82 -4.637373 4 Cl s 14 -3.875188 1 C s 27 -2.776143 1 C dyy 6 -2.071509 1 C s 11 1.901260 1 C px 51 1.861376 2 Cl s 98 1.860443 4 Cl s 12 -1.296321 1 C py Vector 65 Occ=0.000000D+00 E= 1.202114D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.973344 2 Cl s 82 -4.977147 4 Cl s 13 4.121662 1 C pz 11 -1.901827 1 C px 26 1.699436 1 C dxz 97 1.593561 4 Cl pz 48 -1.351845 2 Cl px 34 -1.292725 2 Cl s 81 1.293535 4 Cl s 28 1.060245 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.253961D+00 MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.886053 1 C s 26 -2.535546 1 C dxz 68 2.103810 3 H s 35 -2.070034 2 Cl s 82 -2.068102 4 Cl s 24 -2.031687 1 C dxx 27 -1.845983 1 C dyy 6 -1.817164 1 C s 69 -1.528791 3 H s 28 1.386331 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.342383D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.013453 1 C dyz 26 -1.809090 1 C dxz 29 -1.797158 1 C dzz 25 -1.754289 1 C dxy 76 -1.267499 3 H pz 24 1.220194 1 C dxx 63 1.134844 2 Cl dxz 113 1.134140 4 Cl dzz 94 -1.036886 4 Cl pz 13 -0.915746 1 C pz Vector 68 Occ=0.000000D+00 E= 1.412536D+00 MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.334070 1 C s 68 4.232080 3 H s 6 -4.146558 1 C s 29 -3.586317 1 C dzz 24 -3.355567 1 C dxx 27 -3.268995 1 C dyy 25 2.113130 1 C dxy 75 -1.903641 3 H py 69 1.813783 3 H s 35 1.715872 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504327D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.084179 1 C s 68 -2.884003 3 H s 14 -2.767383 1 C s 29 -2.714992 1 C dzz 69 -2.536148 3 H s 24 -1.998359 1 C dxx 27 -1.605124 1 C dyy 11 -1.464786 1 C px 12 1.467874 1 C py 26 1.355565 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.754278D+00 MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.430152 2 Cl s 82 -11.429144 4 Cl s 51 -5.069216 2 Cl s 98 5.069390 4 Cl s 61 -3.582615 2 Cl dxx 64 -3.570426 2 Cl dyy 113 3.572424 4 Cl dzz 108 3.541649 4 Cl dxx 111 3.557040 4 Cl dyy 66 -3.519246 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.774282D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.105367 2 Cl s 82 11.107727 4 Cl s 14 7.062742 1 C s 10 -5.460561 1 C s 51 -4.397226 2 Cl s 98 -4.398674 4 Cl s 113 -3.648689 4 Cl dzz 61 -3.545931 2 Cl dxx 66 -3.539882 2 Cl dzz 64 -3.427264 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.258175D+00 MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.313025 2 Cl py 93 -1.273820 4 Cl py 43 1.240372 2 Cl py 90 1.202734 4 Cl py 49 0.726311 2 Cl py 96 0.718610 4 Cl py 92 -0.614989 4 Cl px 89 0.586656 4 Cl px 14 -0.538184 1 C s 45 -0.537881 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.270745D+00 MO Center= 1.5D-01, -6.9D-02, 8.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.437940 4 Cl px 89 1.340774 4 Cl px 47 1.088366 2 Cl pz 44 -0.961234 2 Cl pz 95 0.922900 4 Cl px 42 -0.827993 2 Cl px 45 0.816522 2 Cl px 48 -0.632987 2 Cl px 50 -0.622875 2 Cl pz 46 0.602602 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308487D+00 MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.454211 4 Cl py 90 -1.307738 4 Cl py 46 -1.163431 2 Cl py 43 1.083373 2 Cl py 47 0.919495 2 Cl pz 96 -0.829096 4 Cl py 44 -0.771006 2 Cl pz 49 0.692428 2 Cl py 84 0.510799 4 Cl py 50 -0.499198 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.321240D+00 MO Center= 1.4D-01, -4.6D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.247875 4 Cl px 89 -1.131785 4 Cl px 47 1.085533 2 Cl pz 44 -1.029513 2 Cl pz 68 0.884605 3 H s 45 0.789647 2 Cl px 95 -0.697022 4 Cl px 50 -0.670110 2 Cl pz 42 -0.661015 2 Cl px 93 -0.616402 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.364871D+00 MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.264524 4 Cl pz 45 -1.058003 2 Cl px 91 -1.052626 4 Cl pz 42 0.889322 2 Cl px 97 -0.650435 4 Cl pz 46 0.614170 2 Cl py 13 0.575555 1 C pz 57 -0.576958 2 Cl dxz 43 -0.520146 2 Cl py 48 0.512932 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.382716D+00 MO Center= 7.5D-02, -1.3D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.852278 1 C s 68 1.216655 3 H s 103 0.864644 4 Cl dxy 45 0.759654 2 Cl px 94 0.713178 4 Cl pz 42 -0.632900 2 Cl px 56 0.635546 2 Cl dxy 69 -0.596188 3 H s 91 -0.596089 4 Cl pz 109 -0.556275 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398945D+00 MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.921911 2 Cl dyz 103 0.661924 4 Cl dxy 65 -0.623164 2 Cl dyz 105 -0.593383 4 Cl dyy 68 0.533300 3 H s 102 0.528429 4 Cl dxx 109 -0.436058 4 Cl dxy 111 0.424041 4 Cl dyy 57 0.414890 2 Cl dxz 58 -0.398441 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.402206D+00 MO Center= 7.3D-02, -3.6D-02, 3.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.154331 2 Cl dyz 103 -0.950929 4 Cl dxy 65 -0.733189 2 Cl dyz 109 0.618562 4 Cl dxy 105 0.428703 4 Cl dyy 56 0.400852 2 Cl dxy 102 -0.401856 4 Cl dxx 93 -0.398749 4 Cl py 46 0.392389 2 Cl py 57 0.387674 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.412964D+00 MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.806746 2 Cl s 98 -0.806572 4 Cl s 94 -0.797254 4 Cl pz 17 0.699600 1 C pz 103 -0.702181 4 Cl dxy 47 -0.641751 2 Cl pz 57 -0.641503 2 Cl dxz 63 0.562532 2 Cl dxz 91 0.556335 4 Cl pz 56 0.538939 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.460794D+00 MO Center= -8.2D-03, 8.0D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.429923 1 C s 35 -0.976285 2 Cl s 82 -0.976153 4 Cl s 57 -0.905391 2 Cl dxz 94 -0.869618 4 Cl pz 68 -0.857674 3 H s 70 0.705410 3 H s 103 0.692154 4 Cl dxy 45 -0.672533 2 Cl px 91 0.653382 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.494039D+00 MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.154424 4 Cl dyz 112 -1.039539 4 Cl dyz 56 -0.883391 2 Cl dxy 62 0.766914 2 Cl dxy 28 -0.718921 1 C dyz 104 0.612680 4 Cl dxz 110 -0.501440 4 Cl dxz 55 -0.468679 2 Cl dxx 59 0.469837 2 Cl dyz 61 0.460518 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.531632D+00 MO Center= 1.1D-01, -3.9D-02, 6.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.044947 4 Cl dyz 112 -0.895836 4 Cl dyz 104 0.865438 4 Cl dxz 59 -0.810589 2 Cl dyz 110 -0.812794 4 Cl dxz 65 0.696618 2 Cl dyz 10 -0.641760 1 C s 12 -0.542719 1 C py 61 -0.536031 2 Cl dxx 55 0.528198 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.546728D+00 MO Center= 8.9D-02, -3.1D-02, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.738392 3 H s 10 1.699456 1 C s 35 -1.645999 2 Cl s 82 -1.647127 4 Cl s 66 0.929161 2 Cl dzz 56 -0.772205 2 Cl dxy 6 -0.718358 1 C s 104 0.719948 4 Cl dxz 108 0.701236 4 Cl dxx 110 -0.697936 4 Cl dxz Vector 85 Occ=0.000000D+00 E= 2.570148D+00 MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.036322 4 Cl dxz 110 -0.866107 4 Cl dxz 60 0.688637 2 Cl dzz 63 0.678656 2 Cl dxz 35 -0.674468 2 Cl s 82 0.673988 4 Cl s 57 -0.661900 2 Cl dxz 106 -0.657097 4 Cl dyz 112 0.619652 4 Cl dyz 64 0.551608 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.736388D+00 MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.717250 2 Cl s 82 -4.717420 4 Cl s 13 2.335399 1 C pz 111 1.279809 4 Cl dyy 34 -1.210944 2 Cl s 81 1.211099 4 Cl s 108 1.204756 4 Cl dxx 94 1.142206 4 Cl pz 11 -1.077715 1 C px 64 -1.079119 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.765435D+00 MO Center= -6.2D-01, 3.2D-01, -3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.194280 3 H s 12 -1.584588 1 C py 35 -1.179568 2 Cl s 82 -1.174176 4 Cl s 67 -1.130866 3 H s 70 -1.055663 3 H s 16 0.977643 1 C py 7 0.911990 1 C px 6 -0.893873 1 C s 11 0.876760 1 C px Vector 88 Occ=0.000000D+00 E= 2.781790D+00 MO Center= -3.8D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.808864 1 C s 35 -2.692678 2 Cl s 82 -2.694564 4 Cl s 11 1.511692 1 C px 68 1.302363 3 H s 8 -1.104138 1 C py 14 -1.031886 1 C s 63 0.861432 2 Cl dxz 51 0.800771 2 Cl s 98 0.801144 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.019011D+00 MO Center= -4.5D-01, 2.1D-01, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.682290 3 H s 35 2.265728 2 Cl s 82 2.266508 4 Cl s 10 -2.151135 1 C s 94 -1.976055 4 Cl pz 29 -1.922602 1 C dzz 6 -1.559828 1 C s 45 -1.548201 2 Cl px 14 1.157344 1 C s 91 1.016081 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.259032D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.282252 3 H s 10 -2.330069 1 C s 25 1.710551 1 C dxy 14 1.609684 1 C s 35 1.412253 2 Cl s 82 1.413930 4 Cl s 19 -1.158664 1 C dxy 26 -1.043832 1 C dxz 28 1.038965 1 C dyz 7 0.855588 1 C px Vector 91 Occ=0.000000D+00 E= 3.275832D+00 MO Center= -5.3D-01, 1.7D-01, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.001634 1 C pz 94 1.671768 4 Cl pz 26 1.382286 1 C dxz 45 -1.320078 2 Cl px 13 1.233526 1 C pz 5 -1.147845 1 C pz 29 1.073746 1 C dzz 113 -1.068417 4 Cl dzz 7 -0.923274 1 C px 63 -0.912244 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.329718D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.159010 3 H s 27 -1.213146 1 C dyy 6 -1.152020 1 C s 11 1.120241 1 C px 10 1.056464 1 C s 35 -0.974646 2 Cl s 82 -0.974710 4 Cl s 20 -0.796994 1 C dxz 18 -0.767940 1 C dxx 29 -0.751924 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.357509D+00 MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.490129 1 C dyz 28 -1.166061 1 C dyz 20 0.905978 1 C dxz 35 -0.838968 2 Cl s 82 0.839394 4 Cl s 26 -0.684901 1 C dxz 13 -0.476164 1 C pz 19 -0.453373 1 C dxy 18 -0.436675 1 C dxx 25 0.363182 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.475040D+00 MO Center= -6.4D-01, 2.5D-01, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.369022 3 H s 8 -2.026091 1 C py 6 -1.955929 1 C s 7 1.956264 1 C px 10 1.915529 1 C s 27 -1.537950 1 C dyy 26 -1.469663 1 C dxz 9 1.384848 1 C pz 28 1.324396 1 C dyz 75 -1.288587 3 H py Vector 95 Occ=0.000000D+00 E= 3.497147D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.643802 2 Cl s 82 -1.647391 4 Cl s 20 -0.958975 1 C dxz 113 0.902356 4 Cl dzz 34 0.887614 2 Cl s 81 -0.889204 4 Cl s 9 -0.834262 1 C pz 23 -0.777257 1 C dzz 51 -0.772656 2 Cl s 98 0.774052 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513757D+00 MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.510684 1 C s 35 -1.537043 2 Cl s 82 -1.533928 4 Cl s 6 -1.525438 1 C s 113 1.241699 4 Cl dzz 24 -1.229963 1 C dxx 27 -1.134180 1 C dyy 68 1.117330 3 H s 94 -1.003799 4 Cl pz 20 0.914678 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.964975D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.834210 3 H px 72 0.809244 3 H py 74 -0.699889 3 H px 14 0.658514 1 C s 75 -0.659027 3 H py 10 0.433414 1 C s 24 -0.392626 1 C dxx 21 -0.385211 1 C dyy 26 -0.381426 1 C dxz 51 -0.382316 2 Cl s Vector 98 Occ=0.000000D+00 E= 4.023230D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.147116 2 Cl s 81 1.147902 4 Cl s 13 1.130850 1 C pz 73 1.068470 3 H pz 76 -1.050386 3 H pz 28 0.663851 1 C dyz 22 -0.542560 1 C dyz 11 -0.522008 1 C px 71 -0.493417 3 H px 74 0.485053 3 H px Vector 99 Occ=0.000000D+00 E= 4.494288D+00 MO Center= 6.6D-02, -1.1D-02, 3.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.490843 2 Cl s 82 7.489457 4 Cl s 34 4.830087 2 Cl s 81 4.828841 4 Cl s 14 3.683792 1 C s 113 -3.106444 4 Cl dzz 61 -3.027070 2 Cl dxx 66 -3.029236 2 Cl dzz 108 -2.949139 4 Cl dxx 64 -2.929608 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.573810D+00 MO Center= 1.0D-01, -3.8D-02, 5.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.184336 2 Cl s 82 -8.185958 4 Cl s 34 4.706009 2 Cl s 81 -4.706682 4 Cl s 108 3.092889 4 Cl dxx 111 3.100600 4 Cl dyy 64 -3.073042 2 Cl dyy 66 -3.026795 2 Cl dzz 61 -2.960234 2 Cl dxx 113 2.868209 4 Cl dzz Vector 101 Occ=0.000000D+00 E= 4.758906D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.982544 2 Cl s 82 1.983904 4 Cl s 10 -1.755982 1 C s 34 1.273574 2 Cl s 81 1.274168 4 Cl s 69 1.208477 3 H s 19 -0.986203 1 C dxy 72 0.836503 3 H py 111 -0.761680 4 Cl dyy 22 -0.744907 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.639692D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.675877 1 C s 10 6.559956 1 C s 18 -3.207979 1 C dxx 21 -3.203883 1 C dyy 23 -3.210318 1 C dzz 24 -2.486089 1 C dxx 27 -2.487706 1 C dyy 29 -2.494224 1 C dzz 2 -1.847678 1 C s 14 -1.642927 1 C s Vector 103 Occ=0.000000D+00 E= 1.433734D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.408087 2 Cl s 81 3.408479 4 Cl s 35 3.345110 2 Cl s 82 3.345742 4 Cl s 32 -2.229188 2 Cl s 79 -2.229472 4 Cl s 55 -1.805337 2 Cl dxx 58 -1.804881 2 Cl dyy 60 -1.803856 2 Cl dzz 102 -1.803666 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437060D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.528237 2 Cl s 82 -3.527965 4 Cl s 34 3.395853 2 Cl s 81 -3.395407 4 Cl s 32 -2.231037 2 Cl s 79 2.230755 4 Cl s 55 -1.823683 2 Cl dxx 58 -1.818819 2 Cl dyy 60 -1.820326 2 Cl dzz 107 1.826975 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589848D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.255316 2 Cl py 37 2.231914 2 Cl py 87 2.228907 4 Cl py 84 2.205761 4 Cl py 43 -1.582104 2 Cl py 90 -1.563397 4 Cl py 86 0.961057 4 Cl px 83 0.951058 4 Cl px 39 0.910756 2 Cl px 36 0.901243 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.592072D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.361698 4 Cl px 83 2.337670 4 Cl px 89 -1.659574 4 Cl px 41 -1.620351 2 Cl pz 38 -1.603851 2 Cl pz 39 -1.524657 2 Cl px 36 -1.509168 2 Cl px 44 1.138918 2 Cl pz 42 1.070998 2 Cl px 40 -0.986907 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599750D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.372894 4 Cl py 84 2.350519 4 Cl py 40 -2.013981 2 Cl py 37 -1.994915 2 Cl py 90 -1.678931 4 Cl py 43 1.423213 2 Cl py 41 1.367394 2 Cl pz 38 1.354616 2 Cl pz 44 -0.970005 2 Cl pz 93 0.903259 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610780D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.247142 4 Cl px 83 2.228371 4 Cl px 41 1.935298 2 Cl pz 38 1.919004 2 Cl pz 89 -1.604664 4 Cl px 39 1.401045 2 Cl px 36 1.389501 2 Cl px 44 -1.379155 2 Cl pz 42 -1.003929 2 Cl px 87 -0.961709 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.677911D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477391 4 Cl pz 88 2.481448 4 Cl pz 36 -1.935012 2 Cl px 39 -1.938146 2 Cl px 91 -1.888107 4 Cl pz 42 1.474662 2 Cl px 94 1.321011 4 Cl pz 38 1.226470 2 Cl pz 41 1.228486 2 Cl pz 45 -1.027392 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.749215D+01 MO Center= 1.3D-01, -5.7D-02, 7.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.535881 4 Cl pz 88 2.525231 4 Cl pz 91 -2.007351 4 Cl pz 36 1.854181 2 Cl px 39 1.846323 2 Cl px 38 -1.554663 2 Cl pz 41 -1.548291 2 Cl pz 94 1.549367 4 Cl pz 42 -1.469435 2 Cl px 44 1.227706 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404045D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.726038 1 C s 6 5.358713 1 C s 2 -4.391620 1 C s 29 -2.784857 1 C dzz 24 -2.714766 1 C dxx 27 -2.671016 1 C dyy 18 -2.642071 1 C dxx 23 -2.649015 1 C dzz 21 -2.634674 1 C dyy 1 2.513387 1 C s Vector 112 Occ=0.000000D+00 E= 2.213431D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398861 2 Cl s 78 1.399060 4 Cl s 32 -1.246547 2 Cl s 79 -1.246725 4 Cl s 30 -1.099699 2 Cl s 77 -1.099855 4 Cl s 34 0.775855 2 Cl s 81 0.775955 4 Cl s 35 0.771800 2 Cl s 82 0.771956 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213703D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399279 2 Cl s 78 -1.399080 4 Cl s 32 -1.247950 2 Cl s 79 1.247773 4 Cl s 30 -1.099901 2 Cl s 77 1.099744 4 Cl s 35 0.805771 2 Cl s 82 -0.805694 4 Cl s 34 0.771448 2 Cl s 81 -0.771334 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.985 0.985 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.948 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.994 0.989 0.998 0.980 0.987 0.994 0.982 1.000 0.983 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.958 0.959 0.954 0.841 0.866 0.995 0.995 0.998 0.986 0.984 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 51 overlap 0.994 0.964 0.885 0.872 0.991 0.951 0.992 0.998 0.987 0.935 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.996 0.995 0.969 0.968 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.995 1.000 0.773 1.000 0.774 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.869 0.868 0.715 0.999 0.719 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7559 (Exact = 0.7500) center of mass -------------- x = 0.03489258 y = -0.02401093 z = 0.02182598 moments of inertia (a.u.) ------------------ 462.136979447720 57.542802882908 181.719036315137 57.542802882908 548.557265184763 -94.433147076611 181.719036315137 -94.433147076611 145.295927438978 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 -0.225461 0.347579 -0.610169 0.037129 1 0 1 0 0.259466 0.129836 0.148861 -0.019231 1 0 0 1 -0.165501 0.129352 -0.317112 0.022260 2 2 0 0 -22.803475 -42.589920 -39.542469 59.328914 2 1 1 0 -0.947861 14.449968 14.740831 -30.138661 2 1 0 1 0.397534 43.448527 43.389747 -86.440741 2 0 2 0 -23.255158 -20.336039 -18.825052 15.905933 2 0 1 1 -0.419115 -22.721593 -22.227800 44.530278 2 0 0 2 -22.893581 -118.667447 -115.786720 211.560586 Line search: step= 1.00 grad=-2.1D-04 hess= 7.9D-05 energy= -959.030996 mode=downhill new step= 1.31 predicted energy= -959.031003 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.59271599 0.19061467 -0.31886951 2 Cl 17.0000 0.74212729 -0.37006540 -1.22108342 3 H 1.0000 -1.22831386 0.92256590 -0.78623552 4 Cl 17.0000 -0.45917698 0.24774278 1.38077585 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 125.9067999254 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0482740232 -0.0250023096 0.0289480688 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 44.9 Time prior to 1st pass: 44.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.0309979533 -1.08D+03 2.88D-05 6.61D-06 47.2 2.82D-05 6.54D-06 d= 0,ls=0.0,diis 2 -959.0310018067 -3.85D-06 1.25D-05 1.98D-06 49.6 8.91D-06 1.36D-06 d= 0,ls=0.0,diis 3 -959.0310023879 -5.81D-07 5.41D-06 6.18D-07 51.9 5.50D-06 7.15D-07 Total DFT energy = -959.031002387901 One electron energy = -1572.508801131545 Coulomb energy = 549.769101592671 Exchange-Corr. energy = -62.198102774429 Nuclear repulsion energy = 125.906799925402 Numeric. integr. density = 40.999999399823 Total iterative time = 7.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027039D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653944 4 Cl s 77 0.411421 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027039D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653944 2 Cl s 30 0.411421 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.066695D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566541 1 C s 2 0.453590 1 C s 10 0.048170 1 C s 6 0.029071 1 C s Vector 4 Occ=1.000000D+00 E=-9.845206D+00 MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.603491 4 Cl s 79 0.488414 4 Cl s 78 -0.320963 4 Cl s 33 -0.122508 2 Cl s 77 -0.119532 4 Cl s 32 -0.099122 2 Cl s 31 0.065142 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845191D+00 MO Center= 6.9D-01, -3.5D-01, -1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.603481 2 Cl s 32 0.488417 2 Cl s 31 -0.320963 2 Cl s 80 0.122460 4 Cl s 30 -0.119532 2 Cl s 79 0.099137 4 Cl s 78 -0.065144 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.569889D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.216019 4 Cl pz 88 0.329633 4 Cl pz 84 0.165483 4 Cl py 83 0.155056 4 Cl px 91 0.045534 4 Cl pz 87 0.044856 4 Cl py 36 -0.043475 2 Cl px 86 0.042029 4 Cl px 38 0.027647 2 Cl pz Vector 7 Occ=1.000000D+00 E=-7.569875D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.016014 2 Cl px 38 -0.648807 2 Cl pz 37 -0.277306 2 Cl py 39 0.275415 2 Cl px 41 -0.175877 2 Cl pz 40 -0.075173 2 Cl py 85 0.052027 4 Cl pz 42 0.037913 2 Cl px Vector 8 Occ=1.000000D+00 E=-7.565355D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.010357 4 Cl py 83 0.681321 4 Cl px 87 0.273790 4 Cl py 85 -0.224039 4 Cl pz 86 0.184626 4 Cl px 88 -0.060713 4 Cl pz 90 0.036321 4 Cl py Vector 9 Occ=1.000000D+00 E=-7.565341D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.122092 2 Cl py 36 0.464065 2 Cl px 40 0.304069 2 Cl py 38 0.246510 2 Cl pz 39 0.125752 2 Cl px 41 0.066801 2 Cl pz 43 0.040439 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563325D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.023216 4 Cl px 84 -0.697881 4 Cl py 86 0.277242 4 Cl px 87 -0.189092 4 Cl py 89 0.036820 4 Cl px 85 -0.035516 4 Cl pz 90 -0.025095 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563311D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.025706 2 Cl pz 36 0.533269 2 Cl px 37 -0.445896 2 Cl py 41 0.277917 2 Cl pz 39 0.144489 2 Cl px 40 -0.120816 2 Cl py 44 0.036894 2 Cl pz Vector 12 Occ=1.000000D+00 E=-1.031474D+00 MO Center= -9.9D-02, 3.5D-02, -5.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.391580 2 Cl s 81 0.391747 4 Cl s 6 0.290000 1 C s 33 -0.228067 2 Cl s 80 -0.228165 4 Cl s 35 0.126533 2 Cl s 82 0.126596 4 Cl s 32 -0.117665 2 Cl s 79 -0.117715 4 Cl s 2 -0.104393 1 C s Vector 13 Occ=1.000000D+00 E=-9.514466D-01 MO Center= 3.3D-02, -2.3D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481629 2 Cl s 81 -0.481489 4 Cl s 33 -0.279357 2 Cl s 80 0.279274 4 Cl s 35 0.174891 2 Cl s 82 -0.174841 4 Cl s 32 -0.144199 2 Cl s 79 0.144156 4 Cl s 9 -0.095682 1 C pz 51 0.081466 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.351508D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.420842 1 C s 34 -0.274371 2 Cl s 81 -0.274379 4 Cl s 35 -0.170264 2 Cl s 82 -0.170266 4 Cl s 10 0.163422 1 C s 33 0.161862 2 Cl s 80 0.161865 4 Cl s 2 -0.134421 1 C s 68 0.129801 3 H s Vector 15 Occ=1.000000D+00 E=-5.687335D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219105 2 Cl pz 94 -0.200896 4 Cl pz 68 -0.191732 3 H s 7 0.173393 1 C px 8 -0.167555 1 C py 38 -0.141745 2 Cl pz 85 0.129727 4 Cl pz 67 -0.125957 3 H s 9 0.119928 1 C pz 82 -0.113742 4 Cl s Vector 16 Occ=1.000000D+00 E=-5.367152D-01 MO Center= 1.3D-02, -1.1D-02, 8.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.307373 4 Cl pz 45 0.289097 2 Cl px 9 0.230803 1 C pz 85 0.199097 4 Cl pz 36 -0.185279 2 Cl px 35 0.146611 2 Cl s 82 -0.146550 4 Cl s 91 -0.147113 4 Cl pz 5 0.138232 1 C pz 42 0.136663 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.946299D-01 MO Center= -1.6D-01, -2.2D-04, -7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266556 2 Cl py 93 0.229988 4 Cl py 92 0.198752 4 Cl px 8 0.190644 1 C py 37 -0.163162 2 Cl py 7 0.159020 1 C px 84 -0.140913 4 Cl py 12 0.129115 1 C py 11 0.128374 1 C px 49 0.128718 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.153625D-01 MO Center= 1.2D-01, -5.5D-02, 7.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385076 2 Cl py 93 -0.383421 4 Cl py 96 -0.235877 4 Cl py 37 -0.234438 2 Cl py 49 0.235424 2 Cl py 84 0.233316 4 Cl py 43 0.178465 2 Cl py 90 -0.177634 4 Cl py 92 -0.153012 4 Cl px 45 0.149910 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.056095D-01 MO Center= 3.3D-02, -5.3D-03, 1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296808 4 Cl px 45 0.238995 2 Cl px 47 0.233829 2 Cl pz 93 -0.216121 4 Cl py 95 0.191701 4 Cl px 46 -0.186565 2 Cl py 83 -0.182659 4 Cl px 50 0.162054 2 Cl pz 36 -0.148646 2 Cl px 38 -0.142342 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.933140D-01 MO Center= 9.1D-02, -4.3D-02, 5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398895 2 Cl pz 92 -0.374109 4 Cl px 50 0.257137 2 Cl pz 95 -0.246951 4 Cl px 38 -0.244170 2 Cl pz 83 0.224292 4 Cl px 44 0.185983 2 Cl pz 89 -0.170324 4 Cl px 93 0.153698 4 Cl py 45 0.134618 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.791777D-01 MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336509 1 C py 8 0.303477 1 C py 93 -0.242305 4 Cl py 46 -0.230302 2 Cl py 11 0.224172 1 C px 96 -0.208424 4 Cl py 49 -0.204128 2 Cl py 4 0.199760 1 C py 7 0.198645 1 C px 45 -0.177753 2 Cl px Vector 22 Occ=0.000000D+00 E= 1.263693D-03 MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.720584 3 H s 14 -2.066000 1 C s 16 -0.993317 1 C py 15 0.847536 1 C px 17 0.627583 1 C pz 51 -0.476993 2 Cl s 98 -0.477673 4 Cl s 10 -0.375938 1 C s 35 0.223590 2 Cl s 82 0.223662 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.952605D-02 MO Center= 4.2D-01, -1.0D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.108121 1 C s 51 -3.678952 2 Cl s 98 -3.679530 4 Cl s 15 1.845879 1 C px 101 1.718323 4 Cl pz 52 1.189130 2 Cl px 54 -1.159177 2 Cl pz 17 1.030099 1 C pz 16 -0.748451 1 C py 70 0.629869 3 H s Vector 24 Occ=0.000000D+00 E= 3.464797D-02 MO Center= 6.9D-02, 3.4D-03, 3.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.437284 2 Cl s 98 -4.438232 4 Cl s 17 3.198884 1 C pz 101 2.085292 4 Cl pz 52 -1.721288 2 Cl px 15 -1.476871 1 C px 54 0.998608 2 Cl pz 16 0.759605 1 C py 53 0.690674 2 Cl py 35 -0.461939 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.569793D-02 MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.027517 1 C s 10 -2.573010 1 C s 70 -1.820340 3 H s 51 -1.563916 2 Cl s 98 -1.562612 4 Cl s 101 0.905820 4 Cl pz 52 0.842799 2 Cl px 97 -0.597764 4 Cl pz 48 -0.524607 2 Cl px 53 -0.524726 2 Cl py Vector 26 Occ=0.000000D+00 E= 6.461542D-02 MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.216587 1 C s 51 -1.701534 2 Cl s 98 -1.701489 4 Cl s 15 1.152143 1 C px 52 0.561236 2 Cl px 17 0.492290 1 C pz 100 0.475365 4 Cl py 101 0.411368 4 Cl pz 53 0.325971 2 Cl py 49 -0.317565 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.283500D-02 MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.376316 1 C pz 51 1.329507 2 Cl s 98 -1.331374 4 Cl s 15 -0.634650 1 C px 99 -0.598298 4 Cl px 52 0.550658 2 Cl px 54 0.398842 2 Cl pz 100 0.360066 4 Cl py 53 -0.335482 2 Cl py 95 0.333123 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.264737D-02 MO Center= 6.9D-02, -2.0D-01, 7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.459171 1 C s 51 -4.633927 2 Cl s 98 -4.633585 4 Cl s 15 3.462506 1 C px 17 1.904241 1 C pz 54 -1.545998 2 Cl pz 10 -1.501558 1 C s 99 -1.311692 4 Cl px 16 -1.288999 1 C py 101 0.707905 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.798038D-02 MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.341005 2 Cl py 100 -1.298758 4 Cl py 99 -0.647048 4 Cl px 49 -0.569392 2 Cl py 52 0.564031 2 Cl px 96 0.545273 4 Cl py 95 0.255435 4 Cl px 48 -0.208325 2 Cl px 101 0.123659 4 Cl pz 98 -0.085128 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.016057D-01 MO Center= -8.1D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.589132 2 Cl s 98 2.589853 4 Cl s 70 -2.069145 3 H s 14 -2.043786 1 C s 15 -2.039331 1 C px 10 -1.488987 1 C s 100 1.238099 4 Cl py 53 1.161510 2 Cl py 17 -0.776898 1 C pz 16 -0.695145 1 C py Vector 31 Occ=0.000000D+00 E= 1.114773D-01 MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.091936 1 C py 14 1.946044 1 C s 51 -1.567280 2 Cl s 98 -1.561410 4 Cl s 53 1.179200 2 Cl py 100 0.971906 4 Cl py 70 0.888133 3 H s 99 0.773382 4 Cl px 10 0.708664 1 C s 97 0.683420 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.121797D-01 MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.238394 1 C pz 51 2.967799 2 Cl s 98 -2.973277 4 Cl s 15 -1.494482 1 C px 54 -1.298522 2 Cl pz 99 1.184377 4 Cl px 97 0.889776 4 Cl pz 16 0.766245 1 C py 48 -0.638446 2 Cl px 13 0.634290 1 C pz Vector 33 Occ=0.000000D+00 E= 1.380559D-01 MO Center= 5.7D-01, -2.2D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.328266 1 C pz 51 2.448454 2 Cl s 98 -2.443363 4 Cl s 99 1.820689 4 Cl px 15 -1.538720 1 C px 52 -1.533349 2 Cl px 54 -1.225702 2 Cl pz 13 -0.935302 1 C pz 48 0.847060 2 Cl px 16 0.791970 1 C py Vector 34 Occ=0.000000D+00 E= 1.440306D-01 MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.721885 3 H s 14 -4.368545 1 C s 16 -4.242108 1 C py 15 3.520442 1 C px 51 -2.841338 2 Cl s 98 -2.843478 4 Cl s 17 2.634522 1 C pz 10 1.331061 1 C s 35 1.142824 2 Cl s 82 1.143291 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.576051D-01 MO Center= -4.1D-02, -2.6D-02, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.708000 1 C s 51 -11.471672 2 Cl s 98 -11.472180 4 Cl s 101 4.030040 4 Cl pz 52 3.052090 2 Cl px 15 2.714352 1 C px 35 2.644085 2 Cl s 82 2.644243 4 Cl s 70 -2.245795 3 H s 54 -2.186050 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.916907D-01 MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.496861 2 Cl s 98 -13.500487 4 Cl s 17 7.661800 1 C pz 101 4.212679 4 Cl pz 52 -3.774312 2 Cl px 15 -3.535634 1 C px 35 -3.393198 2 Cl s 82 3.393801 4 Cl s 16 1.817268 1 C py 54 1.567862 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.958630D-01 MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.754988 3 H s 16 -3.463839 1 C py 70 2.887911 3 H s 10 -2.838391 1 C s 15 2.281707 1 C px 17 1.872517 1 C pz 51 -1.817988 2 Cl s 98 -1.807166 4 Cl s 14 -1.795372 1 C s 12 -0.973255 1 C py Vector 38 Occ=0.000000D+00 E= 3.784868D-01 MO Center= 4.6D-02, -9.2D-03, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.101256 1 C s 10 3.253022 1 C s 69 -2.116229 3 H s 51 -1.872307 2 Cl s 98 -1.872695 4 Cl s 35 1.810341 2 Cl s 82 1.811010 4 Cl s 6 -1.385771 1 C s 101 1.235754 4 Cl pz 52 1.094452 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.984005D-01 MO Center= -7.2D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.854528 2 Cl s 82 -1.853886 4 Cl s 97 1.275197 4 Cl pz 101 -1.275798 4 Cl pz 54 -1.141932 2 Cl pz 48 -0.941262 2 Cl px 51 -0.906209 2 Cl s 98 0.905529 4 Cl s 50 0.857432 2 Cl pz 52 0.730621 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.126891D-01 MO Center= -1.9D-02, -1.2D-01, 2.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.617813 2 Cl py 35 0.600950 2 Cl s 82 -0.600022 4 Cl s 97 0.556671 4 Cl pz 112 -0.542044 4 Cl dyz 54 -0.501148 2 Cl pz 101 -0.495466 4 Cl pz 62 0.488790 2 Cl dxy 53 -0.467487 2 Cl py 28 0.462800 1 C dyz Vector 41 Occ=0.000000D+00 E= 4.143950D-01 MO Center= -1.3D-01, -1.5D-01, -2.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.835987 1 C s 14 -6.544980 1 C s 6 -3.765023 1 C s 24 -2.118909 1 C dxx 27 -1.960628 1 C dyy 70 1.961466 3 H s 29 -1.935011 1 C dzz 97 1.516529 4 Cl pz 11 1.301649 1 C px 51 1.300596 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.474460D-01 MO Center= -1.2D-01, 1.1D-01, -8.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.285031 3 H s 69 -2.202182 3 H s 16 2.182360 1 C py 35 -2.071156 2 Cl s 82 -2.070762 4 Cl s 15 -1.740358 1 C px 51 1.649706 2 Cl s 98 1.649844 4 Cl s 17 -1.322104 1 C pz 100 -1.151693 4 Cl py Vector 43 Occ=0.000000D+00 E= 4.532301D-01 MO Center= 6.8D-02, -9.0D-03, 3.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.164812 1 C s 97 1.511069 4 Cl pz 48 1.226278 2 Cl px 51 -1.086235 2 Cl s 98 -1.086223 4 Cl s 15 1.070867 1 C px 35 -0.982689 2 Cl s 70 0.981146 3 H s 82 -0.982691 4 Cl s 6 -0.721921 1 C s Vector 44 Occ=0.000000D+00 E= 4.565389D-01 MO Center= 4.3D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.711477 2 Cl s 82 1.711069 4 Cl s 51 -1.587384 2 Cl s 98 -1.587523 4 Cl s 14 1.370158 1 C s 95 1.262374 4 Cl px 49 1.018491 2 Cl py 15 0.992243 1 C px 50 0.852653 2 Cl pz 54 -0.841935 2 Cl pz Vector 45 Occ=0.000000D+00 E= 4.605798D-01 MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.414056 2 Cl s 98 -2.419804 4 Cl s 13 1.541436 1 C pz 50 1.442981 2 Cl pz 97 1.330526 4 Cl pz 17 1.020068 1 C pz 11 -0.711919 1 C px 95 -0.655395 4 Cl px 48 -0.623135 2 Cl px 99 0.613504 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.632321D-01 MO Center= 7.0D-02, -7.7D-02, 5.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.099835 1 C s 70 -2.824434 3 H s 51 -2.294928 2 Cl s 98 -2.289955 4 Cl s 69 -2.269366 3 H s 16 1.488078 1 C py 35 1.099945 2 Cl s 82 1.098536 4 Cl s 95 0.734808 4 Cl px 48 0.701409 2 Cl px Vector 47 Occ=0.000000D+00 E= 4.749068D-01 MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.647327 1 C pz 48 -1.556401 2 Cl px 97 1.371645 4 Cl pz 49 1.117279 2 Cl py 95 1.065234 4 Cl px 99 -0.873885 4 Cl px 96 -0.864711 4 Cl py 11 -0.760334 1 C px 52 0.727254 2 Cl px 100 0.695259 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.853653D-01 MO Center= 1.2D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.104651 2 Cl px 95 -0.997956 4 Cl px 96 -0.889310 4 Cl py 49 0.834586 2 Cl py 99 0.741314 4 Cl px 52 -0.658565 2 Cl px 53 -0.630956 2 Cl py 65 -0.586078 2 Cl dyz 100 0.588118 4 Cl py 13 -0.447273 1 C pz Vector 49 Occ=0.000000D+00 E= 5.089393D-01 MO Center= -3.2D-01, 8.3D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.865766 2 Cl s 98 -3.864946 4 Cl s 10 3.839923 1 C s 14 3.345817 1 C s 70 2.156102 3 H s 35 2.115725 2 Cl s 82 2.114655 4 Cl s 15 2.076572 1 C px 6 -1.452871 1 C s 17 1.217646 1 C pz Vector 50 Occ=0.000000D+00 E= 5.155815D-01 MO Center= -2.7D-01, -6.8D-02, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.129664 1 C py 12 -0.833610 1 C py 51 0.789463 2 Cl s 98 0.790238 4 Cl s 11 -0.632799 1 C px 70 -0.564662 3 H s 69 -0.508541 3 H s 68 0.505240 3 H s 14 -0.497761 1 C s 7 0.432976 1 C px Vector 51 Occ=0.000000D+00 E= 5.311535D-01 MO Center= 7.0D-02, 2.3D-02, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.395617 2 Cl s 98 -5.397387 4 Cl s 35 -2.931516 2 Cl s 82 2.931991 4 Cl s 17 2.365092 1 C pz 101 1.458551 4 Cl pz 13 1.314435 1 C pz 34 1.208902 2 Cl s 52 -1.213662 2 Cl px 81 -1.209130 4 Cl s Vector 52 Occ=0.000000D+00 E= 5.389590D-01 MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.343337 2 Cl s 98 -1.343310 4 Cl s 49 0.972640 2 Cl py 96 -0.899956 4 Cl py 65 0.784303 2 Cl dyz 35 -0.732916 2 Cl s 82 0.732655 4 Cl s 17 0.598421 1 C pz 52 -0.538472 2 Cl px 100 0.521384 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.573641D-01 MO Center= -1.2D+00, 6.7D-01, -7.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.166522 1 C s 14 -6.339326 1 C s 69 -4.350292 3 H s 35 -3.288480 2 Cl s 51 3.275817 2 Cl s 82 -3.287754 4 Cl s 98 3.276197 4 Cl s 6 -2.425870 1 C s 11 -1.859314 1 C px 12 1.726912 1 C py Vector 54 Occ=0.000000D+00 E= 5.743436D-01 MO Center= -7.4D-01, 2.8D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.610065 1 C s 69 -1.759737 3 H s 10 1.645391 1 C s 35 1.541243 2 Cl s 82 1.541228 4 Cl s 12 1.440847 1 C py 51 -1.382822 2 Cl s 98 -1.382508 4 Cl s 52 0.686938 2 Cl px 34 -0.588687 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.343756D-01 MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.131935 1 C s 35 8.898609 2 Cl s 82 8.895274 4 Cl s 10 -6.907017 1 C s 51 -5.837201 2 Cl s 98 -5.834683 4 Cl s 34 -3.014213 2 Cl s 81 -3.013015 4 Cl s 6 2.311457 1 C s 11 -1.982311 1 C px Vector 56 Occ=0.000000D+00 E= 6.451404D-01 MO Center= -2.0D-02, 3.4D-03, -9.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.040720 2 Cl s 82 -9.045877 4 Cl s 51 -6.641910 2 Cl s 98 6.645499 4 Cl s 17 -3.430773 1 C pz 34 -3.179026 2 Cl s 81 3.180754 4 Cl s 101 -2.213345 4 Cl pz 13 2.184958 1 C pz 61 -1.884985 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.193486D-01 MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.607775 2 Cl s 82 -3.607824 4 Cl s 51 -3.074399 2 Cl s 98 3.074609 4 Cl s 17 -2.213044 1 C pz 13 1.990138 1 C pz 52 1.148160 2 Cl px 95 1.120342 4 Cl px 34 -1.062974 2 Cl s 81 1.062981 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.924209D-01 MO Center= -3.6D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.274737 1 C py 68 -1.991078 3 H s 70 1.490232 3 H s 10 1.422264 1 C s 16 -1.429228 1 C py 35 1.072525 2 Cl s 82 1.073321 4 Cl s 14 -1.031662 1 C s 112 0.970314 4 Cl dyz 13 -0.888573 1 C pz Vector 59 Occ=0.000000D+00 E= 8.276621D-01 MO Center= -6.6D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.885945 2 Cl s 82 1.883095 4 Cl s 14 1.795164 1 C s 6 -1.710374 1 C s 68 1.512617 3 H s 10 1.360722 1 C s 11 1.186127 1 C px 27 -1.087079 1 C dyy 24 -0.942899 1 C dxx 12 -0.910814 1 C py Vector 60 Occ=0.000000D+00 E= 8.850043D-01 MO Center= -1.2D-01, 3.2D-02, -6.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.472085 2 Cl s 82 -4.471285 4 Cl s 34 -1.865330 2 Cl s 81 1.865148 4 Cl s 51 -1.598744 2 Cl s 98 1.598645 4 Cl s 111 1.420779 4 Cl dyy 64 -1.309681 2 Cl dyy 97 1.303429 4 Cl pz 108 1.304395 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.313215D-01 MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.943430 1 C s 35 -4.706737 2 Cl s 82 -4.705965 4 Cl s 11 2.668939 1 C px 14 -2.085829 1 C s 34 1.436309 2 Cl s 81 1.436069 4 Cl s 51 1.368346 2 Cl s 98 1.367972 4 Cl s 13 1.271705 1 C pz Vector 62 Occ=0.000000D+00 E= 9.536003D-01 MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.937852 2 Cl s 82 -3.941172 4 Cl s 13 1.972703 1 C pz 34 -1.304544 2 Cl s 81 1.305574 4 Cl s 51 -1.217871 2 Cl s 98 1.218773 4 Cl s 48 -1.055281 2 Cl px 64 -1.036442 2 Cl dyy 28 -0.973542 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.062972D+00 MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.534759 1 C s 35 -4.067576 2 Cl s 82 -4.068795 4 Cl s 14 -3.556492 1 C s 25 -2.082010 1 C dxy 68 -1.897897 3 H s 6 -1.441210 1 C s 34 1.320437 2 Cl s 81 1.320797 4 Cl s 24 -1.179259 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.160147D+00 MO Center= -4.7D-01, 2.1D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.072162 1 C s 35 -4.787221 2 Cl s 82 -4.784678 4 Cl s 14 -3.948631 1 C s 27 -2.874162 1 C dyy 6 -2.219343 1 C s 11 1.944614 1 C px 51 1.897494 2 Cl s 98 1.896807 4 Cl s 12 -1.364979 1 C py Vector 65 Occ=0.000000D+00 E= 1.199997D+00 MO Center= -5.0D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.138916 2 Cl s 82 -5.141745 4 Cl s 13 4.237671 1 C pz 11 -1.955683 1 C px 26 1.680218 1 C dxz 97 1.634481 4 Cl pz 48 -1.401057 2 Cl px 34 -1.340382 2 Cl s 81 1.340992 4 Cl s 51 -1.069887 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.248126D+00 MO Center= -3.8D-01, 9.4D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.949425 1 C s 26 -2.522840 1 C dxz 24 -2.064040 1 C dxx 35 -2.053021 2 Cl s 68 2.057384 3 H s 82 -2.051014 4 Cl s 6 -1.820797 1 C s 27 -1.814848 1 C dyy 69 -1.569498 3 H s 28 1.355151 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.334920D+00 MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.005008 1 C dyz 26 -1.806337 1 C dxz 29 -1.792786 1 C dzz 25 -1.748673 1 C dxy 76 -1.281630 3 H pz 24 1.217816 1 C dxx 63 1.135721 2 Cl dxz 113 1.123898 4 Cl dzz 94 -1.034202 4 Cl pz 13 -0.891978 1 C pz Vector 68 Occ=0.000000D+00 E= 1.403763D+00 MO Center= -6.6D-01, 1.6D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.412382 1 C s 68 4.240713 3 H s 6 -4.206947 1 C s 29 -3.591917 1 C dzz 24 -3.385083 1 C dxx 27 -3.274209 1 C dyy 25 2.106356 1 C dxy 75 -1.932846 3 H py 69 1.832615 3 H s 35 1.659285 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.483032D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.255555 1 C s 68 -2.853125 3 H s 29 -2.774568 1 C dzz 14 -2.643730 1 C s 69 -2.597383 3 H s 24 -2.039856 1 C dxx 27 -1.647130 1 C dyy 11 -1.497972 1 C px 12 1.465645 1 C py 26 1.378404 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.756592D+00 MO Center= 1.6D-01, -7.4D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.467950 2 Cl s 82 -11.467410 4 Cl s 51 -5.080033 2 Cl s 98 5.080242 4 Cl s 61 -3.590512 2 Cl dxx 64 -3.579504 2 Cl dyy 113 3.579297 4 Cl dzz 108 3.549420 4 Cl dxx 111 3.567165 4 Cl dyy 66 -3.526543 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.776310D+00 MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.161121 2 Cl s 82 11.162678 4 Cl s 14 7.108911 1 C s 10 -5.662727 1 C s 51 -4.411187 2 Cl s 98 -4.412170 4 Cl s 113 -3.661905 4 Cl dzz 61 -3.560296 2 Cl dxx 66 -3.549463 2 Cl dzz 64 -3.439145 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.250227D+00 MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.300696 2 Cl py 93 -1.262395 4 Cl py 43 1.228046 2 Cl py 90 1.188953 4 Cl py 49 0.720096 2 Cl py 96 0.711896 4 Cl py 92 -0.631542 4 Cl px 14 -0.599023 1 C s 89 0.599042 4 Cl px 45 -0.556408 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267885D+00 MO Center= 1.5D-01, -7.1D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.416693 4 Cl px 89 1.319622 4 Cl px 47 1.011915 2 Cl pz 95 0.911448 4 Cl px 44 -0.898799 2 Cl pz 42 -0.844946 2 Cl px 45 0.846918 2 Cl px 46 0.684515 2 Cl py 48 -0.643248 2 Cl px 43 -0.606475 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.304288D+00 MO Center= 2.3D-01, -4.7D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.426020 4 Cl py 90 -1.279723 4 Cl py 46 -1.112770 2 Cl py 43 1.036890 2 Cl py 47 0.994054 2 Cl pz 44 -0.837100 2 Cl pz 96 -0.820827 4 Cl py 49 0.673662 2 Cl py 50 -0.542848 2 Cl pz 84 0.499055 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.319690D+00 MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.230185 4 Cl px 89 -1.114586 4 Cl px 47 1.080178 2 Cl pz 44 -1.024571 2 Cl pz 68 0.875705 3 H s 45 0.771237 2 Cl px 95 -0.688557 4 Cl px 50 -0.665794 2 Cl pz 42 -0.642853 2 Cl px 93 -0.626305 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365783D+00 MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.230844 4 Cl pz 45 -1.037838 2 Cl px 91 -1.026817 4 Cl pz 42 0.873478 2 Cl px 97 -0.622459 4 Cl pz 46 0.606703 2 Cl py 57 -0.605758 2 Cl dxz 13 0.581554 1 C pz 43 -0.514754 2 Cl py 48 0.496397 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.377558D+00 MO Center= 8.1D-02, -1.5D-02, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.765467 1 C s 68 1.306101 3 H s 103 0.906279 4 Cl dxy 45 0.729092 2 Cl px 94 0.676771 4 Cl pz 56 0.658883 2 Cl dxy 42 -0.612022 2 Cl px 69 -0.593790 3 H s 109 -0.586467 4 Cl dxy 91 -0.571312 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.391843D+00 MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.904787 2 Cl dyz 105 -0.616664 4 Cl dyy 65 -0.609463 2 Cl dyz 103 0.593618 4 Cl dxy 102 0.538216 4 Cl dxx 68 0.482617 3 H s 111 0.439938 4 Cl dyy 58 -0.428955 2 Cl dyy 57 0.425269 2 Cl dxz 109 -0.391152 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.396509D+00 MO Center= 7.5D-02, -3.5D-02, 4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.155127 2 Cl dyz 103 -0.951290 4 Cl dxy 65 -0.733945 2 Cl dyz 109 0.619131 4 Cl dxy 105 0.430001 4 Cl dyy 46 0.404140 2 Cl py 102 -0.400543 4 Cl dxx 93 -0.396762 4 Cl py 56 0.390861 2 Cl dxy 57 0.386512 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.408750D+00 MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.841063 4 Cl pz 51 0.828127 2 Cl s 98 -0.828007 4 Cl s 17 0.720311 1 C pz 103 -0.700803 4 Cl dxy 47 -0.670084 2 Cl pz 57 -0.602102 2 Cl dxz 91 0.596661 4 Cl pz 45 0.550662 2 Cl px 56 0.551218 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.457076D+00 MO Center= -3.0D-02, 9.9D-02, -3.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.364006 1 C s 68 -0.991080 3 H s 35 -0.906788 2 Cl s 82 -0.906608 4 Cl s 57 -0.880802 2 Cl dxz 94 -0.871543 4 Cl pz 70 0.733565 3 H s 103 0.681828 4 Cl dxy 45 -0.675736 2 Cl px 91 0.658306 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.490310D+00 MO Center= 1.1D-01, -6.8D-02, 6.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.149601 4 Cl dyz 112 -1.036917 4 Cl dyz 56 -0.879262 2 Cl dxy 62 0.766378 2 Cl dxy 28 -0.718868 1 C dyz 104 0.615445 4 Cl dxz 110 -0.505218 4 Cl dxz 59 0.475698 2 Cl dyz 55 -0.469415 2 Cl dxx 61 0.459079 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.527809D+00 MO Center= 9.8D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.984300 4 Cl dyz 104 0.919890 4 Cl dxz 110 -0.864495 4 Cl dxz 112 -0.845774 4 Cl dyz 59 -0.792300 2 Cl dyz 65 0.679282 2 Cl dyz 12 -0.575734 1 C py 55 0.560546 2 Cl dxx 10 -0.542975 1 C s 61 -0.525161 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544668D+00 MO Center= 6.5D-02, -3.8D-02, 3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.775857 3 H s 10 1.698190 1 C s 35 -1.682364 2 Cl s 82 -1.683293 4 Cl s 66 0.909679 2 Cl dzz 56 -0.793991 2 Cl dxy 6 -0.738350 1 C s 108 0.715171 4 Cl dxx 62 0.684492 2 Cl dxy 69 -0.684938 3 H s Vector 85 Occ=0.000000D+00 E= 2.572151D+00 MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.033344 4 Cl dxz 110 -0.865577 4 Cl dxz 35 -0.703172 2 Cl s 82 0.702804 4 Cl s 63 0.696498 2 Cl dxz 60 0.681606 2 Cl dzz 57 -0.676773 2 Cl dxz 106 -0.659274 4 Cl dyz 112 0.622404 4 Cl dyz 64 0.554747 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.718399D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.689959 1 C s 68 -1.251712 3 H s 14 -1.164749 1 C s 12 1.020081 1 C py 8 -0.978610 1 C py 7 -0.923963 1 C px 4 0.862989 1 C py 35 -0.741109 2 Cl s 82 -0.733012 4 Cl s 3 0.711080 1 C px Vector 87 Occ=0.000000D+00 E= 2.734251D+00 MO Center= -4.6D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.766066 2 Cl s 82 -4.768521 4 Cl s 13 2.369692 1 C pz 111 1.281765 4 Cl dyy 34 -1.218086 2 Cl s 81 1.218833 4 Cl s 108 1.211507 4 Cl dxx 94 1.157480 4 Cl pz 11 -1.093214 1 C px 64 -1.079322 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.758907D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.108450 3 H s 35 -2.756738 2 Cl s 82 -2.754376 4 Cl s 10 2.224742 1 C s 11 1.700219 1 C px 12 -1.240094 1 C py 6 -1.143521 1 C s 13 1.078893 1 C pz 67 -1.031527 3 H s 63 0.941398 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.993730D+00 MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.612051 2 Cl s 82 -2.612771 4 Cl s 10 2.561406 1 C s 68 -2.506411 3 H s 94 1.997778 4 Cl pz 29 1.855394 1 C dzz 45 1.560612 2 Cl px 6 1.416002 1 C s 14 -1.299457 1 C s 91 -1.028960 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.187572D+00 MO Center= -7.1D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.831188 1 C s 68 -2.665121 3 H s 35 -1.660636 2 Cl s 82 -1.660774 4 Cl s 14 -1.651883 1 C s 25 -1.565398 1 C dxy 19 1.281646 1 C dxy 26 0.910672 1 C dxz 28 -0.865508 1 C dyz 7 -0.748166 1 C px Vector 91 Occ=0.000000D+00 E= 3.254221D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.451376 3 H s 6 -1.204573 1 C s 27 -1.179789 1 C dyy 11 1.089674 1 C px 29 -0.875189 1 C dzz 25 0.806954 1 C dxy 20 -0.796047 1 C dxz 35 -0.758859 2 Cl s 82 -0.759309 4 Cl s 18 -0.750827 1 C dxx Vector 92 Occ=0.000000D+00 E= 3.257022D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.611734 1 C pz 94 1.341216 4 Cl pz 28 -1.153957 1 C dyz 45 -1.064720 2 Cl px 22 1.022215 1 C dyz 25 0.935493 1 C dxy 113 -0.930471 4 Cl dzz 5 -0.920139 1 C pz 29 0.918576 1 C dzz 26 0.856199 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.286999D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.332383 1 C dxz 9 1.155772 1 C pz 35 1.147288 2 Cl s 82 -1.147186 4 Cl s 22 -1.111350 1 C dyz 13 1.070939 1 C pz 94 1.002781 4 Cl pz 20 -0.930127 1 C dxz 45 -0.779740 2 Cl px 24 -0.747449 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.442024D+00 MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.758063 3 H s 10 2.683023 1 C s 6 -2.599674 1 C s 27 -1.913631 1 C dyy 24 -1.633889 1 C dxx 26 -1.609739 1 C dxz 8 -1.568367 1 C py 28 1.319635 1 C dyz 35 -1.277868 2 Cl s 82 -1.279672 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.461943D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.522979 2 Cl s 82 -1.522874 4 Cl s 113 0.931182 4 Cl dzz 9 -0.917575 1 C pz 20 -0.916982 1 C dxz 34 0.903489 2 Cl s 81 -0.905047 4 Cl s 23 -0.765372 1 C dzz 61 -0.766817 2 Cl dxx 51 -0.759312 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.467594D+00 MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.738577 1 C px 68 1.604670 3 H s 8 -1.433326 1 C py 94 1.181663 4 Cl pz 9 1.142364 1 C pz 113 -1.111047 4 Cl dzz 69 1.085958 3 H s 75 -0.867675 3 H py 45 0.860392 2 Cl px 3 -0.801024 1 C px Vector 97 Occ=0.000000D+00 E= 3.918343D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.850130 3 H px 72 0.815199 3 H py 74 -0.697878 3 H px 75 -0.674490 3 H py 14 0.620764 1 C s 10 0.536250 1 C s 24 -0.400100 1 C dxx 26 -0.358274 1 C dxz 51 -0.358559 2 Cl s 98 -0.358728 4 Cl s Vector 98 Occ=0.000000D+00 E= 3.985360D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.152158 1 C pz 34 -1.111270 2 Cl s 81 1.111885 4 Cl s 73 1.075075 3 H pz 76 -1.054215 3 H pz 28 0.642231 1 C dyz 11 -0.531860 1 C px 22 -0.513338 1 C dyz 71 -0.496451 3 H px 74 0.486807 3 H px Vector 99 Occ=0.000000D+00 E= 4.484740D+00 MO Center= 1.7D-02, 2.2D-02, 2.7D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.368775 2 Cl s 82 7.368081 4 Cl s 34 4.711914 2 Cl s 81 4.711196 4 Cl s 14 3.663702 1 C s 113 -3.080597 4 Cl dzz 61 -2.990007 2 Cl dxx 66 -2.986200 2 Cl dzz 108 -2.898395 4 Cl dxx 64 -2.879656 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.570579D+00 MO Center= 1.0D-01, -4.1D-02, 5.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.221435 2 Cl s 82 -8.222214 4 Cl s 34 4.715370 2 Cl s 81 -4.715576 4 Cl s 108 3.105615 4 Cl dxx 111 3.113255 4 Cl dyy 64 -3.086295 2 Cl dyy 66 -3.039275 2 Cl dzz 61 -2.973404 2 Cl dxx 113 2.880809 4 Cl dzz Vector 101 Occ=0.000000D+00 E= 4.697759D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.552837 2 Cl s 82 2.554066 4 Cl s 10 -1.901568 1 C s 34 1.646575 2 Cl s 81 1.647109 4 Cl s 69 1.182488 3 H s 111 -0.986755 4 Cl dyy 64 -0.959379 2 Cl dyy 108 -0.960347 4 Cl dxx 19 -0.932521 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.576901D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677728 1 C s 10 6.600537 1 C s 18 -3.213591 1 C dxx 21 -3.208060 1 C dyy 23 -3.218385 1 C dzz 24 -2.501474 1 C dxx 27 -2.503489 1 C dyy 29 -2.508859 1 C dzz 2 -1.857638 1 C s 14 -1.633237 1 C s Vector 103 Occ=0.000000D+00 E= 1.433670D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.406195 2 Cl s 81 3.406572 4 Cl s 35 3.347005 2 Cl s 82 3.347563 4 Cl s 32 -2.229257 2 Cl s 79 -2.229525 4 Cl s 55 -1.805003 2 Cl dxx 58 -1.804358 2 Cl dyy 60 -1.803557 2 Cl dzz 102 -1.803177 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437035D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533013 2 Cl s 82 -3.532727 4 Cl s 34 3.395455 2 Cl s 81 -3.395038 4 Cl s 32 -2.231124 2 Cl s 79 2.230858 4 Cl s 55 -1.824006 2 Cl dxx 58 -1.818985 2 Cl dyy 60 -1.820576 2 Cl dzz 107 1.827378 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588971D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.250276 2 Cl py 37 2.226965 2 Cl py 87 2.221731 4 Cl py 84 2.198711 4 Cl py 43 -1.578754 2 Cl py 90 -1.558628 4 Cl py 86 0.978618 4 Cl px 83 0.968505 4 Cl px 39 0.923598 2 Cl px 36 0.914044 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591574D+01 MO Center= 1.4D-01, -6.3D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.322105 4 Cl px 83 2.298499 4 Cl px 89 -1.631804 4 Cl px 39 -1.532463 2 Cl px 41 -1.528984 2 Cl pz 36 -1.516976 2 Cl px 38 -1.513340 2 Cl pz 40 -1.112868 2 Cl py 37 -1.101626 2 Cl py 42 1.077203 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599314D+01 MO Center= 1.4D-01, -5.9D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.332351 4 Cl py 84 2.310430 4 Cl py 40 -1.945236 2 Cl py 37 -1.926901 2 Cl py 90 -1.650623 4 Cl py 41 1.470236 2 Cl pz 38 1.456432 2 Cl pz 43 1.375050 2 Cl py 44 -1.042332 2 Cl pz 93 0.888665 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610937D+01 MO Center= 1.4D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.239744 4 Cl px 83 2.221125 4 Cl px 41 1.936079 2 Cl pz 38 1.919845 2 Cl pz 89 -1.599939 4 Cl px 39 1.393617 2 Cl px 36 1.382192 2 Cl px 44 -1.380167 2 Cl pz 42 -0.998921 2 Cl px 87 -0.979151 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678341D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477418 4 Cl pz 88 2.481428 4 Cl pz 36 -1.934028 2 Cl px 39 -1.937094 2 Cl px 91 -1.888316 4 Cl pz 42 1.474273 2 Cl px 94 1.322031 4 Cl pz 38 1.224705 2 Cl pz 41 1.226711 2 Cl pz 45 -1.028364 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750536D+01 MO Center= 1.3D-01, -5.7D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536868 4 Cl pz 88 2.525945 4 Cl pz 91 -2.009834 4 Cl pz 36 1.854186 2 Cl px 39 1.846116 2 Cl px 38 -1.554804 2 Cl pz 94 1.556377 4 Cl pz 41 -1.548257 2 Cl pz 42 -1.470729 2 Cl px 44 1.228975 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397797D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.711808 1 C s 6 5.343756 1 C s 2 -4.387427 1 C s 29 -2.778590 1 C dzz 24 -2.709262 1 C dxx 27 -2.665219 1 C dyy 18 -2.635428 1 C dxx 23 -2.642314 1 C dzz 21 -2.628313 1 C dyy 1 2.513866 1 C s Vector 112 Occ=0.000000D+00 E= 2.213416D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398855 2 Cl s 78 1.399065 4 Cl s 32 -1.246549 2 Cl s 79 -1.246737 4 Cl s 30 -1.099695 2 Cl s 77 -1.099860 4 Cl s 34 0.775609 2 Cl s 35 0.772194 2 Cl s 81 0.775718 4 Cl s 82 0.772346 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213695D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399289 2 Cl s 78 -1.399079 4 Cl s 32 -1.247988 2 Cl s 79 1.247801 4 Cl s 30 -1.099907 2 Cl s 77 1.099742 4 Cl s 35 0.807011 2 Cl s 82 -0.806920 4 Cl s 34 0.771552 2 Cl s 81 -0.771433 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027028D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 4.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653926 4 Cl s 77 0.411419 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027028D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 4.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653926 2 Cl s 30 0.411419 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.065826D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566509 1 C s 2 0.453001 1 C s 10 0.050864 1 C s 6 0.031159 1 C s Vector 4 Occ=1.000000D+00 E=-9.844793D+00 MO Center= -3.8D-01, 2.1D-01, 1.2D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.595373 4 Cl s 79 0.481715 4 Cl s 78 -0.316606 4 Cl s 33 -0.157460 2 Cl s 32 -0.127374 2 Cl s 77 -0.117910 4 Cl s 31 0.083720 2 Cl s 30 0.031179 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.844777D+00 MO Center= 6.6D-01, -3.3D-01, -1.1D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.595360 2 Cl s 32 0.481720 2 Cl s 31 -0.316607 2 Cl s 80 0.157409 4 Cl s 79 0.127390 4 Cl s 30 -0.117910 2 Cl s 78 -0.083723 4 Cl s 77 -0.031179 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570249D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.235722 4 Cl pz 88 0.334983 4 Cl pz 83 0.051539 4 Cl px 91 0.046169 4 Cl pz 36 -0.043788 2 Cl px 38 0.031504 2 Cl pz Vector 7 Occ=1.000000D+00 E=-7.570235D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.932950 2 Cl px 38 -0.673383 2 Cl pz 37 -0.453686 2 Cl py 39 0.252908 2 Cl px 41 -0.182544 2 Cl pz 40 -0.122984 2 Cl py 85 0.057999 4 Cl pz 42 0.034931 2 Cl px 44 -0.025145 2 Cl pz Vector 8 Occ=1.000000D+00 E=-7.562978D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.063641 4 Cl px 84 -0.633764 4 Cl py 86 0.288193 4 Cl px 87 -0.171719 4 Cl py 85 -0.044569 4 Cl pz 89 0.038294 4 Cl px Vector 9 Occ=1.000000D+00 E=-7.562964D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.036333 2 Cl pz 36 0.564609 2 Cl px 37 -0.377102 2 Cl py 41 0.280795 2 Cl pz 39 0.152980 2 Cl px 40 -0.102176 2 Cl py 44 0.037293 2 Cl pz Vector 10 Occ=1.000000D+00 E=-7.561750D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.063569 4 Cl py 83 0.632583 4 Cl px 87 0.288148 4 Cl py 86 0.171382 4 Cl px 37 -0.045562 2 Cl py 90 0.038661 4 Cl py 85 -0.026221 4 Cl pz Vector 11 Occ=1.000000D+00 E=-7.561737D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.088167 2 Cl py 36 0.584755 2 Cl px 40 0.294811 2 Cl py 39 0.158425 2 Cl px 38 0.077341 2 Cl pz 84 0.044519 4 Cl py 43 0.039503 2 Cl py 83 0.026480 4 Cl px Vector 12 Occ=1.000000D+00 E=-1.016166D+00 MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.405325 2 Cl s 81 0.405502 4 Cl s 6 0.247497 1 C s 33 -0.236622 2 Cl s 80 -0.236726 4 Cl s 35 0.138114 2 Cl s 82 0.138184 4 Cl s 32 -0.122045 2 Cl s 79 -0.122097 4 Cl s 2 -0.093064 1 C s Vector 13 Occ=1.000000D+00 E=-9.445334D-01 MO Center= 3.6D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482526 2 Cl s 81 -0.482371 4 Cl s 33 -0.280585 2 Cl s 80 0.280493 4 Cl s 35 0.180793 2 Cl s 82 -0.180736 4 Cl s 32 -0.144699 2 Cl s 79 0.144652 4 Cl s 9 -0.087302 1 C pz 51 0.080316 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.061859D-01 MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406117 1 C s 34 -0.255363 2 Cl s 81 -0.255375 4 Cl s 68 0.155678 3 H s 35 -0.151805 2 Cl s 82 -0.151807 4 Cl s 33 0.148667 2 Cl s 80 0.148671 4 Cl s 94 -0.135779 4 Cl pz 2 -0.129607 1 C s Vector 15 Occ=1.000000D+00 E=-5.549277D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235390 2 Cl pz 94 -0.212898 4 Cl pz 68 -0.197411 3 H s 7 0.172671 1 C px 38 -0.151323 2 Cl pz 85 0.136699 4 Cl pz 8 -0.133870 1 C py 67 -0.125102 3 H s 3 0.115776 1 C px 9 0.111588 1 C pz Vector 16 Occ=1.000000D+00 E=-5.230603D-01 MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.318406 4 Cl pz 45 0.294039 2 Cl px 9 0.211504 1 C pz 85 0.204438 4 Cl pz 36 -0.187054 2 Cl px 91 -0.151435 4 Cl pz 35 0.138935 2 Cl s 82 -0.138877 4 Cl s 42 0.138088 2 Cl px 97 -0.132165 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.545883D-01 MO Center= -6.2D-03, -2.2D-02, 2.8D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294084 2 Cl py 93 0.268612 4 Cl py 92 0.232641 4 Cl px 45 0.182879 2 Cl px 37 -0.177684 2 Cl py 49 0.161993 2 Cl py 84 -0.162681 4 Cl py 96 0.148704 4 Cl py 83 -0.142953 4 Cl px 43 0.131430 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.031025D-01 MO Center= 1.7D-02, 3.1D-03, 8.1D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.280114 4 Cl px 93 -0.230644 4 Cl py 45 0.229000 2 Cl px 47 0.224328 2 Cl pz 46 -0.204046 2 Cl py 95 0.182653 4 Cl px 83 -0.172873 4 Cl px 50 0.156262 2 Cl pz 96 -0.149447 4 Cl py 36 -0.142835 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.976813D-01 MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408042 4 Cl py 46 -0.369264 2 Cl py 96 0.261397 4 Cl py 84 -0.248229 4 Cl py 49 -0.237018 2 Cl py 37 0.223919 2 Cl py 90 0.187676 4 Cl py 43 -0.169167 2 Cl py 47 0.143694 2 Cl pz 45 -0.104782 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.905854D-01 MO Center= 8.8D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.401492 4 Cl px 47 0.373469 2 Cl pz 95 -0.265793 4 Cl px 50 0.243356 2 Cl pz 83 0.241041 4 Cl px 38 -0.228176 2 Cl pz 89 -0.182512 4 Cl px 44 0.173718 2 Cl pz 45 0.172210 2 Cl px 94 0.123437 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.305191D-02 MO Center= -5.3D-01, -2.0D-03, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389345 1 C py 16 0.374210 1 C py 11 0.270920 1 C px 8 0.264888 1 C py 10 -0.242735 1 C s 15 0.238844 1 C px 96 -0.188812 4 Cl py 49 -0.187631 2 Cl py 4 0.177068 1 C py 7 0.175308 1 C px Vector 22 Occ=0.000000D+00 E= 5.950960D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.382588 3 H s 14 -1.490273 1 C s 15 0.867722 1 C px 16 -0.840120 1 C py 17 0.600464 1 C pz 51 -0.534289 2 Cl s 98 -0.534859 4 Cl s 10 -0.352826 1 C s 54 -0.233127 2 Cl pz 97 -0.196503 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.528865D-02 MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.327957 1 C s 51 -3.514319 2 Cl s 98 -3.515087 4 Cl s 101 1.754281 4 Cl pz 15 1.744253 1 C px 52 1.241637 2 Cl px 54 -1.139742 2 Cl pz 17 0.956734 1 C pz 16 -0.636737 1 C py 53 -0.521611 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.743489D-02 MO Center= 8.3D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.097962 2 Cl s 98 -4.098144 4 Cl s 17 2.998302 1 C pz 101 2.005697 4 Cl pz 52 -1.641228 2 Cl px 15 -1.384455 1 C px 54 0.991534 2 Cl pz 16 0.712051 1 C py 53 0.645497 2 Cl py 35 -0.345070 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.888252D-02 MO Center= 5.8D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.154793 1 C s 10 -2.142306 1 C s 70 -2.151253 3 H s 51 -0.936842 2 Cl s 98 -0.935990 4 Cl s 52 0.581180 2 Cl px 53 -0.548609 2 Cl py 101 0.546691 4 Cl pz 97 -0.457906 4 Cl pz 100 -0.452162 4 Cl py Vector 26 Occ=0.000000D+00 E= 6.504976D-02 MO Center= -3.1D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.943586 1 C s 51 -1.130206 2 Cl s 98 -1.130280 4 Cl s 15 0.887963 1 C px 100 0.530372 4 Cl py 52 0.523660 2 Cl px 53 0.472750 2 Cl py 10 -0.466536 1 C s 17 0.426502 1 C pz 99 0.411896 4 Cl px Vector 27 Occ=0.000000D+00 E= 8.456664D-02 MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.208676 1 C pz 51 1.062335 2 Cl s 98 -1.064029 4 Cl s 52 0.696478 2 Cl px 99 -0.626190 4 Cl px 15 -0.557409 1 C px 101 -0.476156 4 Cl pz 53 -0.416416 2 Cl py 100 0.380358 4 Cl py 95 0.352761 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.249625D-02 MO Center= -1.7D-02, -7.1D-02, 8.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.345422 1 C s 51 -4.602880 2 Cl s 98 -4.602717 4 Cl s 15 3.013171 1 C px 17 1.682336 1 C pz 54 -1.464868 2 Cl pz 16 -1.227759 1 C py 10 -1.164560 1 C s 99 -1.124447 4 Cl px 101 0.690159 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.851992D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.331691 2 Cl py 100 -1.265135 4 Cl py 99 -0.687101 4 Cl px 52 0.557582 2 Cl px 49 -0.551429 2 Cl py 96 0.522962 4 Cl py 95 0.262100 4 Cl px 48 -0.206767 2 Cl px 51 0.171241 2 Cl s 98 -0.171143 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.070203D-01 MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.510068 2 Cl s 98 3.510606 4 Cl s 14 -2.982573 1 C s 15 -2.666779 1 C px 70 -2.649967 3 H s 10 -1.520237 1 C s 17 -1.200044 1 C pz 53 1.039114 2 Cl py 100 1.014584 4 Cl py 97 -0.686134 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.150656D-01 MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.204490 1 C s 10 1.382883 1 C s 15 -1.309660 1 C px 53 0.967440 2 Cl py 99 0.967857 4 Cl px 69 -0.953407 3 H s 16 -0.944679 1 C py 97 0.754791 4 Cl pz 54 0.738624 2 Cl pz 70 -0.679581 3 H s Vector 32 Occ=0.000000D+00 E= 1.173524D-01 MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.960329 1 C pz 51 3.479740 2 Cl s 98 -3.482123 4 Cl s 15 -1.828385 1 C px 99 1.650853 4 Cl px 54 -1.574118 2 Cl pz 16 0.939878 1 C py 52 -0.846846 2 Cl px 100 -0.743127 4 Cl py 97 0.679059 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.442703D-01 MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.691911 1 C s 70 -7.874489 3 H s 16 4.194534 1 C py 51 -2.761855 2 Cl s 98 -2.761229 4 Cl s 17 -1.786837 1 C pz 15 -1.711198 1 C px 53 -1.496056 2 Cl py 69 -1.425629 3 H s 101 1.391084 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.471297D-01 MO Center= 4.4D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.542435 1 C pz 99 1.251305 4 Cl px 13 -1.113739 1 C pz 54 -0.992855 2 Cl pz 48 0.970356 2 Cl px 97 -0.940045 4 Cl pz 52 -0.868725 2 Cl px 15 -0.713955 1 C px 11 0.514359 1 C px 100 -0.474522 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.602692D-01 MO Center= -5.1D-02, -6.0D-02, -9.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.602597 1 C s 51 -11.348247 2 Cl s 98 -11.347760 4 Cl s 15 4.010606 1 C px 101 3.845892 4 Cl pz 52 2.907582 2 Cl px 35 2.738134 2 Cl s 82 2.738214 4 Cl s 54 -2.410162 2 Cl pz 17 2.386943 1 C pz Vector 36 Occ=0.000000D+00 E= 1.921803D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.728774 2 Cl s 98 -13.731991 4 Cl s 17 7.983313 1 C pz 101 4.287850 4 Cl pz 52 -3.916989 2 Cl px 15 -3.684941 1 C px 35 -3.487862 2 Cl s 82 3.488438 4 Cl s 16 1.894732 1 C py 53 1.548026 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.048827D-01 MO Center= -8.9D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.767175 3 H s 16 -3.398806 1 C py 10 -3.122562 1 C s 70 2.402312 3 H s 15 2.172236 1 C px 51 -2.145974 2 Cl s 98 -2.143448 4 Cl s 17 1.809438 1 C pz 11 1.052091 1 C px 12 -0.986515 1 C py Vector 38 Occ=0.000000D+00 E= 3.813302D-01 MO Center= 3.1D-02, -3.0D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.416924 1 C s 10 3.284766 1 C s 69 -2.298091 3 H s 51 -1.889726 2 Cl s 98 -1.890057 4 Cl s 35 1.864688 2 Cl s 82 1.865370 4 Cl s 6 -1.393617 1 C s 16 1.278387 1 C py 101 1.272535 4 Cl pz Vector 39 Occ=0.000000D+00 E= 4.010816D-01 MO Center= -7.6D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.984192 2 Cl s 82 -1.983473 4 Cl s 97 1.393414 4 Cl pz 101 -1.356561 4 Cl pz 54 -1.226620 2 Cl pz 48 -0.977867 2 Cl px 50 0.948501 2 Cl pz 51 -0.909726 2 Cl s 98 0.909019 4 Cl s 52 0.738912 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.170922D-01 MO Center= -8.7D-02, -1.8D-01, 3.7D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.507074 1 C s 14 -6.663098 1 C s 6 -3.951156 1 C s 24 -2.208550 1 C dxx 27 -2.113921 1 C dyy 70 2.044942 3 H s 29 -2.018097 1 C dzz 97 1.690011 4 Cl pz 11 1.365259 1 C px 51 1.273949 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.238250D-01 MO Center= 3.4D-02, -8.7D-02, 3.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.638479 2 Cl py 112 -0.593896 4 Cl dyz 62 0.520465 2 Cl dxy 96 -0.500788 4 Cl py 28 0.471238 1 C dyz 53 -0.470771 2 Cl py 99 0.380775 4 Cl px 95 -0.375505 4 Cl px 100 0.335338 4 Cl py 110 -0.320835 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.508021D-01 MO Center= 7.3D-02, -7.8D-02, 5.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.397612 2 Cl s 82 2.397135 4 Cl s 51 -2.333939 2 Cl s 98 -2.334022 4 Cl s 16 -1.739630 1 C py 15 1.729745 1 C px 70 1.593151 3 H s 69 1.556180 3 H s 14 1.364465 1 C s 54 -1.296991 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.577925D-01 MO Center= 5.2D-01, 4.0D-02, 2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.814398 1 C s 51 -1.957010 2 Cl s 98 -1.956924 4 Cl s 10 1.579477 1 C s 48 1.387669 2 Cl px 95 1.263323 4 Cl px 15 1.060727 1 C px 99 -0.821135 4 Cl px 35 0.704830 2 Cl s 82 0.704490 4 Cl s Vector 44 Occ=0.000000D+00 E= 4.589729D-01 MO Center= 2.1D-02, 8.9D-02, -1.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -1.772658 2 Cl s 82 -1.772548 4 Cl s 10 1.670591 1 C s 97 1.335749 4 Cl pz 49 -1.100923 2 Cl py 50 -0.885910 2 Cl pz 101 -0.719438 4 Cl pz 34 0.605071 2 Cl s 81 0.605076 4 Cl s 53 0.573239 2 Cl py Vector 45 Occ=0.000000D+00 E= 4.622938D-01 MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.462995 2 Cl s 98 -2.465335 4 Cl s 50 1.464244 2 Cl pz 13 1.328999 1 C pz 97 1.122031 4 Cl pz 17 1.108132 1 C pz 95 -0.819657 4 Cl px 99 0.742231 4 Cl px 52 -0.719711 2 Cl px 11 -0.613656 1 C px Vector 46 Occ=0.000000D+00 E= 4.702062D-01 MO Center= -2.5D-01, 5.3D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.380636 1 C s 70 -3.334568 3 H s 69 -2.536788 3 H s 16 1.818989 1 C py 51 -1.364375 2 Cl s 98 -1.362415 4 Cl s 15 -1.060324 1 C px 17 -0.922825 1 C pz 10 -0.801544 1 C s 6 0.628897 1 C s Vector 47 Occ=0.000000D+00 E= 4.767596D-01 MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.781478 1 C pz 48 -1.577809 2 Cl px 97 1.483879 4 Cl pz 49 1.138575 2 Cl py 95 0.963606 4 Cl px 11 -0.822336 1 C px 96 -0.822606 4 Cl py 99 -0.787060 4 Cl px 100 0.666726 4 Cl py 54 0.640521 2 Cl pz Vector 48 Occ=0.000000D+00 E= 4.887696D-01 MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.111676 2 Cl px 95 -0.960664 4 Cl px 96 -0.878355 4 Cl py 49 0.800774 2 Cl py 99 0.708839 4 Cl px 52 -0.652965 2 Cl px 53 -0.619060 2 Cl py 65 -0.596392 2 Cl dyz 100 0.590085 4 Cl py 109 0.479433 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122333D-01 MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.233152 1 C s 51 -3.822658 2 Cl s 98 -3.821816 4 Cl s 14 3.068847 1 C s 70 2.359825 3 H s 15 2.068839 1 C px 35 1.993980 2 Cl s 82 1.992894 4 Cl s 6 -1.491273 1 C s 16 -1.266062 1 C py Vector 50 Occ=0.000000D+00 E= 5.336427D-01 MO Center= 6.6D-02, -2.0D-03, 3.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.549206 2 Cl s 98 -5.551051 4 Cl s 35 -3.108869 2 Cl s 82 3.109323 4 Cl s 17 2.426228 1 C pz 101 1.503011 4 Cl pz 13 1.324326 1 C pz 34 1.272072 2 Cl s 81 -1.272287 4 Cl s 52 -1.250915 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.433847D-01 MO Center= -2.2D-01, -6.9D-03, -1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.724372 1 C s 12 -0.986864 1 C py 16 0.890203 1 C py 70 -0.882265 3 H s 68 0.778558 3 H s 10 -0.584089 1 C s 35 0.582035 2 Cl s 82 0.580688 4 Cl s 64 -0.452875 2 Cl dyy 112 0.400736 4 Cl dyz Vector 52 Occ=0.000000D+00 E= 5.444343D-01 MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.938603 2 Cl py 96 -0.898701 4 Cl py 51 0.864628 2 Cl s 98 -0.865724 4 Cl s 65 0.801445 2 Cl dyz 100 0.518550 4 Cl py 35 -0.483475 2 Cl s 82 0.485113 4 Cl s 52 -0.445984 2 Cl px 93 0.440218 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.607624D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.482815 1 C s 14 -7.729977 1 C s 35 -4.288725 2 Cl s 82 -4.287971 4 Cl s 51 4.172590 2 Cl s 98 4.172951 4 Cl s 69 -4.055096 3 H s 6 -2.591344 1 C s 11 -1.812243 1 C px 29 -1.638331 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.923809D-01 MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.632737 1 C s 69 -2.190076 3 H s 12 1.923994 1 C py 35 1.885500 2 Cl s 82 1.885519 4 Cl s 10 1.758235 1 C s 51 -1.496043 2 Cl s 98 -1.495647 4 Cl s 52 0.707934 2 Cl px 34 -0.688173 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.403227D-01 MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.860781 1 C s 35 8.607363 2 Cl s 82 8.603067 4 Cl s 10 -6.688158 1 C s 51 -5.610016 2 Cl s 98 -5.606779 4 Cl s 34 -2.881314 2 Cl s 81 -2.879774 4 Cl s 6 2.252914 1 C s 11 -2.249250 1 C px Vector 56 Occ=0.000000D+00 E= 6.465611D-01 MO Center= -3.6D-02, 3.4D-03, -1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.189035 2 Cl s 82 -9.195060 4 Cl s 51 -6.631942 2 Cl s 98 6.636076 4 Cl s 17 -3.464540 1 C pz 34 -3.226611 2 Cl s 81 3.228613 4 Cl s 13 2.309892 1 C pz 101 -2.219102 4 Cl pz 61 -1.881642 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.189532D-01 MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.496926 2 Cl s 82 -3.496886 4 Cl s 51 -2.973441 2 Cl s 98 2.973572 4 Cl s 17 -2.179120 1 C pz 13 1.996437 1 C pz 95 1.129628 4 Cl px 52 1.123768 2 Cl px 34 -1.016670 2 Cl s 48 -1.020902 2 Cl px Vector 58 Occ=0.000000D+00 E= 7.924583D-01 MO Center= -3.7D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.282178 1 C py 68 -2.120793 3 H s 70 1.577714 3 H s 16 -1.512684 1 C py 14 -1.233080 1 C s 10 1.180819 1 C s 112 0.989223 4 Cl dyz 13 -0.933912 1 C pz 35 0.892362 2 Cl s 82 0.893367 4 Cl s Vector 59 Occ=0.000000D+00 E= 8.316764D-01 MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.993444 2 Cl s 82 1.990693 4 Cl s 14 1.825198 1 C s 6 -1.754520 1 C s 10 1.480666 1 C s 68 1.422729 3 H s 11 1.139192 1 C px 27 -1.119660 1 C dyy 24 -0.953796 1 C dxx 34 -0.902101 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.906274D-01 MO Center= -1.4D-01, 4.2D-02, -7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.300084 2 Cl s 82 -4.298868 4 Cl s 34 -1.794004 2 Cl s 81 1.793680 4 Cl s 51 -1.537941 2 Cl s 98 1.537723 4 Cl s 111 1.395365 4 Cl dyy 64 -1.285117 2 Cl dyy 108 1.279842 4 Cl dxx 97 1.250265 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.276209D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.059781 1 C s 35 -4.843165 2 Cl s 82 -4.843047 4 Cl s 11 2.571094 1 C px 14 -2.151456 1 C s 34 1.495021 2 Cl s 81 1.495022 4 Cl s 51 1.395316 2 Cl s 98 1.395181 4 Cl s 97 1.277112 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.608550D-01 MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.099177 2 Cl s 82 -4.102081 4 Cl s 13 2.073709 1 C pz 34 -1.346563 2 Cl s 81 1.347474 4 Cl s 51 -1.200536 2 Cl s 98 1.201278 4 Cl s 48 -1.094006 2 Cl px 64 -1.057086 2 Cl dyy 97 1.007598 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.072187D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.277132 1 C s 35 -3.834872 2 Cl s 82 -3.836115 4 Cl s 14 -3.458679 1 C s 25 -2.093133 1 C dxy 68 -1.823829 3 H s 6 -1.413634 1 C s 34 1.234567 2 Cl s 81 1.234930 4 Cl s 24 -1.180433 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.167831D+00 MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.710094 1 C s 35 -4.670268 2 Cl s 82 -4.667293 4 Cl s 14 -3.887282 1 C s 27 -2.793795 1 C dyy 6 -2.086589 1 C s 11 1.923607 1 C px 51 1.870490 2 Cl s 98 1.869741 4 Cl s 12 -1.304382 1 C py Vector 65 Occ=0.000000D+00 E= 1.202793D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.977686 2 Cl s 82 -4.980785 4 Cl s 13 4.125224 1 C pz 11 -1.903694 1 C px 26 1.705235 1 C dxz 97 1.594681 4 Cl pz 48 -1.354522 2 Cl px 34 -1.288405 2 Cl s 81 1.289079 4 Cl s 28 1.059882 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.255043D+00 MO Center= -3.8D-01, 8.7D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.800036 1 C s 26 -2.540561 1 C dxz 68 2.092905 3 H s 24 -2.020159 1 C dxx 35 -2.028855 2 Cl s 82 -2.027066 4 Cl s 27 -1.813093 1 C dyy 6 -1.784415 1 C s 69 -1.538245 3 H s 28 1.380823 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.342817D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.021043 1 C dyz 26 -1.813053 1 C dxz 29 -1.802257 1 C dzz 25 -1.759749 1 C dxy 76 -1.269222 3 H pz 24 1.222936 1 C dxx 63 1.138244 2 Cl dxz 113 1.141160 4 Cl dzz 94 -1.043497 4 Cl pz 13 -0.918554 1 C pz Vector 68 Occ=0.000000D+00 E= 1.412289D+00 MO Center= -6.5D-01, 1.5D-01, -3.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.407367 1 C s 68 4.225125 3 H s 6 -4.165673 1 C s 29 -3.608380 1 C dzz 24 -3.377035 1 C dxx 27 -3.285562 1 C dyy 25 2.111895 1 C dxy 75 -1.898772 3 H py 69 1.797996 3 H s 35 1.711157 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504290D+00 MO Center= -1.1D+00, 6.8D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.071441 1 C s 68 -2.910496 3 H s 14 -2.766390 1 C s 29 -2.697875 1 C dzz 69 -2.548051 3 H s 24 -1.982489 1 C dxx 27 -1.590048 1 C dyy 11 -1.468068 1 C px 12 1.473627 1 C py 75 1.370773 3 H py Vector 70 Occ=0.000000D+00 E= 1.755002D+00 MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.438966 2 Cl s 82 -11.438657 4 Cl s 51 -5.078539 2 Cl s 98 5.078840 4 Cl s 61 -3.583946 2 Cl dxx 64 -3.571469 2 Cl dyy 113 3.572689 4 Cl dzz 108 3.542711 4 Cl dxx 111 3.558043 4 Cl dyy 66 -3.518484 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.774529D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.117744 2 Cl s 82 11.119037 4 Cl s 14 7.086397 1 C s 10 -5.474454 1 C s 51 -4.408782 2 Cl s 98 -4.409651 4 Cl s 113 -3.653655 4 Cl dzz 61 -3.548819 2 Cl dxx 66 -3.544961 2 Cl dzz 64 -3.429324 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.258420D+00 MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.312667 2 Cl py 93 -1.273659 4 Cl py 43 1.239889 2 Cl py 90 1.202451 4 Cl py 49 0.725569 2 Cl py 96 0.718096 4 Cl py 92 -0.614199 4 Cl px 89 0.585872 4 Cl px 14 -0.542775 1 C s 45 -0.537691 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.270977D+00 MO Center= 1.5D-01, -6.8D-02, 8.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.437430 4 Cl px 89 1.340518 4 Cl px 47 1.085855 2 Cl pz 44 -0.959685 2 Cl pz 95 0.923461 4 Cl px 42 -0.828425 2 Cl px 45 0.817579 2 Cl px 48 -0.632956 2 Cl px 50 -0.623132 2 Cl pz 46 0.606076 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308569D+00 MO Center= 2.3D-01, -4.3D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.453756 4 Cl py 90 -1.307119 4 Cl py 46 -1.162343 2 Cl py 43 1.082307 2 Cl py 47 0.922631 2 Cl pz 96 -0.828971 4 Cl py 44 -0.773791 2 Cl pz 49 0.691898 2 Cl py 84 0.510549 4 Cl py 50 -0.501540 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.321976D+00 MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.249068 4 Cl px 89 -1.131883 4 Cl px 47 1.082861 2 Cl pz 44 -1.026484 2 Cl pz 68 0.892786 3 H s 45 0.794505 2 Cl px 95 -0.697047 4 Cl px 50 -0.668099 2 Cl pz 42 -0.664495 2 Cl px 93 -0.615412 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365860D+00 MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.261547 4 Cl pz 45 -1.055712 2 Cl px 91 -1.050341 4 Cl pz 42 0.887331 2 Cl px 97 -0.653006 4 Cl pz 46 0.610828 2 Cl py 57 -0.582002 2 Cl dxz 13 0.571643 1 C pz 43 -0.517118 2 Cl py 48 0.514666 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.382949D+00 MO Center= 7.7D-02, -1.3D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.847899 1 C s 68 1.216728 3 H s 103 0.869477 4 Cl dxy 45 0.751266 2 Cl px 94 0.703376 4 Cl pz 56 0.637340 2 Cl dxy 42 -0.626304 2 Cl px 69 -0.594866 3 H s 91 -0.588927 4 Cl pz 109 -0.559689 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398984D+00 MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.923521 2 Cl dyz 103 0.656172 4 Cl dxy 65 -0.625160 2 Cl dyz 105 -0.595152 4 Cl dyy 68 0.534352 3 H s 102 0.528875 4 Cl dxx 109 -0.432414 4 Cl dxy 111 0.425202 4 Cl dyy 57 0.416545 2 Cl dxz 58 -0.399678 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.402798D+00 MO Center= 7.3D-02, -3.5D-02, 3.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.152851 2 Cl dyz 103 -0.949415 4 Cl dxy 65 -0.732373 2 Cl dyz 109 0.618257 4 Cl dxy 105 0.430563 4 Cl dyy 102 -0.403173 4 Cl dxx 56 0.399175 2 Cl dxy 93 -0.400627 4 Cl py 46 0.395531 2 Cl py 57 0.388601 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.413028D+00 MO Center= 1.0D-01, -6.8D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.806127 2 Cl s 98 -0.805981 4 Cl s 94 -0.799962 4 Cl pz 103 -0.705839 4 Cl dxy 17 0.698493 1 C pz 47 -0.641949 2 Cl pz 57 -0.639084 2 Cl dxz 63 0.561282 2 Cl dxz 91 0.558273 4 Cl pz 56 0.540838 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.461342D+00 MO Center= -8.0D-03, 8.0D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.434979 1 C s 35 -0.988850 2 Cl s 82 -0.988680 4 Cl s 57 -0.906622 2 Cl dxz 94 -0.868679 4 Cl pz 68 -0.854637 3 H s 70 0.706893 3 H s 103 0.691014 4 Cl dxy 45 -0.672041 2 Cl px 91 0.652253 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.494295D+00 MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.156369 4 Cl dyz 112 -1.042036 4 Cl dyz 56 -0.882904 2 Cl dxy 62 0.767139 2 Cl dxy 28 -0.720225 1 C dyz 104 0.611101 4 Cl dxz 110 -0.500924 4 Cl dxz 55 -0.468332 2 Cl dxx 59 0.470365 2 Cl dyz 61 0.459820 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.531931D+00 MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.038879 4 Cl dyz 112 -0.891063 4 Cl dyz 104 0.872812 4 Cl dxz 110 -0.821793 4 Cl dxz 59 -0.804996 2 Cl dyz 65 0.693520 2 Cl dyz 10 -0.627295 1 C s 12 -0.542770 1 C py 55 0.534095 2 Cl dxx 61 -0.535685 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.546892D+00 MO Center= 9.0D-02, -3.4D-02, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.739180 3 H s 10 1.709995 1 C s 35 -1.659836 2 Cl s 82 -1.660733 4 Cl s 66 0.931938 2 Cl dzz 56 -0.778922 2 Cl dxy 6 -0.722484 1 C s 104 0.709580 4 Cl dxz 108 0.705354 4 Cl dxx 24 -0.690829 1 C dxx Vector 85 Occ=0.000000D+00 E= 2.571978D+00 MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.039473 4 Cl dxz 110 -0.870314 4 Cl dxz 60 0.690227 2 Cl dzz 63 0.679205 2 Cl dxz 35 -0.674374 2 Cl s 82 0.674023 4 Cl s 57 -0.661011 2 Cl dxz 106 -0.654643 4 Cl dyz 112 0.618674 4 Cl dyz 64 0.551044 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.737349D+00 MO Center= -4.1D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.723595 2 Cl s 82 -4.724137 4 Cl s 13 2.340295 1 C pz 111 1.279563 4 Cl dyy 34 -1.212363 2 Cl s 81 1.212607 4 Cl s 108 1.203030 4 Cl dxx 94 1.156784 4 Cl pz 11 -1.079922 1 C px 64 -1.077973 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.765436D+00 MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.226099 3 H s 12 -1.594731 1 C py 35 -1.227630 2 Cl s 82 -1.222724 4 Cl s 67 -1.141976 3 H s 70 -1.066907 3 H s 16 0.980571 1 C py 11 0.913041 1 C px 6 -0.907774 1 C s 7 0.902989 1 C px Vector 88 Occ=0.000000D+00 E= 2.782365D+00 MO Center= -3.9D-01, 1.9D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.793068 1 C s 35 -2.653820 2 Cl s 82 -2.655043 4 Cl s 11 1.494789 1 C px 68 1.246896 3 H s 8 -1.116134 1 C py 14 -1.034444 1 C s 63 0.850364 2 Cl dxz 51 0.786633 2 Cl s 98 0.786881 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.020974D+00 MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.662267 3 H s 35 2.270844 2 Cl s 82 2.271410 4 Cl s 10 -2.150273 1 C s 94 -1.987074 4 Cl pz 29 -1.928962 1 C dzz 6 -1.567405 1 C s 45 -1.556906 2 Cl px 14 1.146964 1 C s 24 -1.014821 1 C dxx Vector 90 Occ=0.000000D+00 E= 3.260014D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.281582 3 H s 10 -2.352744 1 C s 25 1.715125 1 C dxy 14 1.623716 1 C s 35 1.426682 2 Cl s 82 1.427895 4 Cl s 19 -1.160587 1 C dxy 26 -1.040693 1 C dxz 28 1.036933 1 C dyz 7 0.851653 1 C px Vector 91 Occ=0.000000D+00 E= 3.277307D+00 MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.005061 1 C pz 94 1.671162 4 Cl pz 26 1.388799 1 C dxz 45 -1.321542 2 Cl px 13 1.233903 1 C pz 5 -1.148685 1 C pz 29 1.078486 1 C dzz 113 -1.063173 4 Cl dzz 7 -0.925138 1 C px 63 -0.907163 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.330487D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.154926 3 H s 27 -1.214195 1 C dyy 6 -1.153482 1 C s 11 1.124530 1 C px 10 1.064200 1 C s 35 -0.977818 2 Cl s 82 -0.977814 4 Cl s 20 -0.798813 1 C dxz 18 -0.768522 1 C dxx 29 -0.753831 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.357194D+00 MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.489883 1 C dyz 28 -1.166999 1 C dyz 20 0.906553 1 C dxz 35 -0.841542 2 Cl s 82 0.841965 4 Cl s 26 -0.683730 1 C dxz 13 -0.475342 1 C pz 19 -0.453033 1 C dxy 18 -0.437036 1 C dxx 25 0.364196 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.476170D+00 MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.398935 3 H s 8 -2.029976 1 C py 6 -1.979145 1 C s 7 1.953210 1 C px 10 1.937817 1 C s 27 -1.554269 1 C dyy 26 -1.478415 1 C dxz 9 1.384242 1 C pz 28 1.332021 1 C dyz 75 -1.292516 3 H py Vector 95 Occ=0.000000D+00 E= 3.496357D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.648427 2 Cl s 82 -1.650985 4 Cl s 20 -0.958126 1 C dxz 113 0.908668 4 Cl dzz 34 0.896510 2 Cl s 81 -0.897707 4 Cl s 9 -0.841682 1 C pz 23 -0.776796 1 C dzz 51 -0.775283 2 Cl s 98 0.776311 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513891D+00 MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.504910 1 C s 35 -1.539766 2 Cl s 82 -1.537539 4 Cl s 6 -1.523973 1 C s 113 1.259710 4 Cl dzz 24 -1.233238 1 C dxx 27 -1.127073 1 C dyy 68 1.099568 3 H s 94 -1.026365 4 Cl pz 20 0.910205 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.965312D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.834377 3 H px 72 0.808831 3 H py 74 -0.700418 3 H px 14 0.662216 1 C s 75 -0.659178 3 H py 10 0.436845 1 C s 24 -0.394252 1 C dxx 21 -0.385141 1 C dyy 26 -0.382918 1 C dxz 51 -0.383917 2 Cl s Vector 98 Occ=0.000000D+00 E= 4.023228D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.151933 2 Cl s 81 1.152579 4 Cl s 13 1.132325 1 C pz 73 1.068580 3 H pz 76 -1.050612 3 H pz 28 0.664208 1 C dyz 22 -0.542507 1 C dyz 11 -0.522709 1 C px 71 -0.493454 3 H px 74 0.485146 3 H px Vector 99 Occ=0.000000D+00 E= 4.494152D+00 MO Center= 6.5D-02, -1.1D-02, 3.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.494021 2 Cl s 82 7.492902 4 Cl s 34 4.825935 2 Cl s 81 4.824950 4 Cl s 14 3.697786 1 C s 113 -3.106920 4 Cl dzz 61 -3.027492 2 Cl dxx 66 -3.030033 2 Cl dzz 108 -2.949884 4 Cl dxx 64 -2.929897 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.575426D+00 MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.194829 2 Cl s 82 -8.196151 4 Cl s 34 4.704072 2 Cl s 81 -4.704633 4 Cl s 108 3.094780 4 Cl dxx 111 3.102675 4 Cl dyy 64 -3.074993 2 Cl dyy 66 -3.029010 2 Cl dzz 61 -2.961223 2 Cl dxx 51 -2.855431 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.759980D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.985061 2 Cl s 82 1.985962 4 Cl s 10 -1.752875 1 C s 34 1.275145 2 Cl s 81 1.275518 4 Cl s 69 1.208899 3 H s 19 -0.985712 1 C dxy 72 0.836819 3 H py 111 -0.761825 4 Cl dyy 22 -0.745491 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.640675D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.675333 1 C s 10 6.561557 1 C s 18 -3.208147 1 C dxx 21 -3.204113 1 C dyy 23 -3.210533 1 C dzz 24 -2.486874 1 C dxx 27 -2.488319 1 C dyy 29 -2.494699 1 C dzz 2 -1.847733 1 C s 14 -1.639041 1 C s Vector 103 Occ=0.000000D+00 E= 1.433751D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.407046 2 Cl s 81 3.407398 4 Cl s 35 3.346807 2 Cl s 82 3.347339 4 Cl s 32 -2.229211 2 Cl s 79 -2.229462 4 Cl s 55 -1.805228 2 Cl dxx 58 -1.804725 2 Cl dyy 60 -1.803764 2 Cl dzz 102 -1.803475 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437132D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533903 2 Cl s 82 -3.533642 4 Cl s 34 3.396297 2 Cl s 81 -3.395905 4 Cl s 32 -2.231051 2 Cl s 79 2.230801 4 Cl s 55 -1.824324 2 Cl dxx 58 -1.819448 2 Cl dyy 60 -1.820854 2 Cl dzz 107 1.827554 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589944D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.255365 2 Cl py 37 2.231981 2 Cl py 87 2.228931 4 Cl py 84 2.205803 4 Cl py 43 -1.582263 2 Cl py 90 -1.563529 4 Cl py 86 0.961279 4 Cl px 83 0.951285 4 Cl px 39 0.910621 2 Cl px 36 0.901116 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.592135D+01 MO Center= 1.4D-01, -6.3D-02, 8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.360717 4 Cl px 83 2.336706 4 Cl px 89 -1.658901 4 Cl px 41 -1.619174 2 Cl pz 38 -1.602684 2 Cl pz 39 -1.523512 2 Cl px 36 -1.508047 2 Cl px 44 1.137991 2 Cl pz 42 1.070332 2 Cl px 40 -0.990728 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599798D+01 MO Center= 1.4D-01, -5.9D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.371952 4 Cl py 84 2.349592 4 Cl py 40 -2.011768 2 Cl py 37 -1.992731 2 Cl py 90 -1.678300 4 Cl py 43 1.421722 2 Cl py 41 1.370836 2 Cl pz 38 1.358023 2 Cl pz 44 -0.972369 2 Cl pz 93 0.903028 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.611010D+01 MO Center= 1.4D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.247218 4 Cl px 83 2.228498 4 Cl px 41 1.935619 2 Cl pz 38 1.919372 2 Cl pz 89 -1.605098 4 Cl px 39 1.400858 2 Cl px 36 1.389342 2 Cl px 44 -1.379780 2 Cl pz 42 -1.003947 2 Cl px 87 -0.961953 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678028D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477283 4 Cl pz 88 2.481320 4 Cl pz 36 -1.936095 2 Cl px 39 -1.939207 2 Cl px 91 -1.888182 4 Cl pz 42 1.475698 2 Cl px 94 1.321945 4 Cl pz 38 1.224054 2 Cl pz 41 1.226066 2 Cl pz 45 -1.029092 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750245D+01 MO Center= 1.3D-01, -5.7D-02, 7.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536712 4 Cl pz 88 2.525812 4 Cl pz 91 -2.009684 4 Cl pz 36 1.855165 2 Cl px 39 1.847128 2 Cl px 38 -1.555058 2 Cl pz 94 1.556333 4 Cl pz 41 -1.548527 2 Cl pz 42 -1.471375 2 Cl px 44 1.229139 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404303D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.729560 1 C s 6 5.359552 1 C s 2 -4.391912 1 C s 29 -2.784377 1 C dzz 24 -2.715133 1 C dxx 27 -2.671343 1 C dyy 18 -2.642470 1 C dxx 23 -2.649513 1 C dzz 21 -2.635116 1 C dyy 1 2.513422 1 C s Vector 112 Occ=0.000000D+00 E= 2.213433D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398868 2 Cl s 78 1.399053 4 Cl s 32 -1.246553 2 Cl s 79 -1.246719 4 Cl s 30 -1.099704 2 Cl s 77 -1.099850 4 Cl s 34 0.775608 2 Cl s 35 0.772186 2 Cl s 81 0.775703 4 Cl s 82 0.772323 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213711D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399277 2 Cl s 78 -1.399092 4 Cl s 32 -1.247971 2 Cl s 79 1.247806 4 Cl s 30 -1.099896 2 Cl s 77 1.099751 4 Cl s 35 0.807006 2 Cl s 82 -0.806928 4 Cl s 34 0.771539 2 Cl s 81 -0.771434 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 0.998 0.998 0.987 0.987 0.984 0.984 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.949 0.998 0.950 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.982 1.000 0.983 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.959 0.960 0.955 0.846 0.871 0.994 0.995 0.998 0.986 0.984 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 51 overlap 0.994 0.964 0.841 0.825 0.992 0.948 0.992 0.998 0.988 0.935 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.996 0.996 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.995 1.000 0.763 1.000 0.764 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.858 0.857 0.711 0.999 0.715 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) center of mass -------------- x = 0.03517494 y = -0.02415700 z = 0.02199533 moments of inertia (a.u.) ------------------ 460.156750510248 57.350459912138 180.825829820538 57.350459912138 546.306128872306 -93.975179894958 180.825829820538 -93.975179894958 144.825065733426 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 -0.224311 0.341422 -0.614007 0.048274 1 0 1 0 0.259084 0.132569 0.151518 -0.025002 1 0 0 1 -0.164930 0.125777 -0.319655 0.028948 2 2 0 0 -22.800493 -42.500786 -39.449986 59.150279 2 1 1 0 -0.946635 14.404798 14.694683 -30.046117 2 1 0 1 0.399214 43.232423 43.172299 -86.005508 2 0 2 0 -23.249453 -20.309918 -18.797398 15.857863 2 0 1 1 -0.420205 -22.610931 -22.116340 44.307067 2 0 0 2 -22.893873 -118.213828 -115.327153 210.647108 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.120071 0.360210 -0.602576 -0.000234 0.000775 -0.000257 2 Cl 1.402417 -0.699322 -2.307513 0.000109 -0.000196 0.000139 3 H -2.321177 1.743397 -1.485770 -0.000016 -0.000362 0.000070 4 Cl -0.867719 0.468166 2.609288 0.000141 -0.000217 0.000048 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 6.54 | ---------------------------------------- | WALL | 0.01 | 6.54 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -959.03100239 -1.3D-04 0.00027 0.00012 0.01083 0.02448 63.0 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.70592 0.00008 2 Stretch 1 3 1.07618 -0.00027 3 Stretch 1 4 1.70584 0.00005 4 Bend 2 1 3 117.12890 0.00012 5 Bend 2 1 4 118.47036 -0.00023 6 Bend 3 1 4 117.13968 0.00013 7 Torsion 2 1 3 4 -149.83038 0.00004 8 Torsion 2 1 4 3 149.41580 0.00007 9 Torsion 3 1 2 4 149.41906 0.00007 10 Torsion 2 4 1 3 -149.41580 -0.00007 11 Torsion 3 2 1 4 -149.41906 -0.00007 12 Torsion 2 3 1 4 149.83038 -0.00004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 63.1 Time prior to 1st pass: 63.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.0310032778 -1.08D+03 1.12D-05 7.97D-07 65.4 1.05D-05 7.31D-07 d= 0,ls=0.0,diis 2 -959.0310039899 -7.12D-07 2.94D-06 7.01D-08 67.8 3.13D-06 8.09D-08 Total DFT energy = -959.031003989929 One electron energy = -1572.465315838069 Coulomb energy = 549.747633168556 Exchange-Corr. energy = -62.198033954939 Nuclear repulsion energy = 125.884712634522 Numeric. integr. density = 40.999999411543 Total iterative time = 4.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027039D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653884 4 Cl s 77 0.411383 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027039D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653884 2 Cl s 30 0.411383 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.066705D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566542 1 C s 2 0.453591 1 C s 10 0.048164 1 C s 6 0.029060 1 C s Vector 4 Occ=1.000000D+00 E=-9.845251D+00 MO Center= -3.3D-01, 1.8D-01, 1.1D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.582425 4 Cl s 79 0.471361 4 Cl s 78 -0.309757 4 Cl s 33 -0.199995 2 Cl s 32 -0.161834 2 Cl s 77 -0.115359 4 Cl s 31 0.106353 2 Cl s 30 0.039608 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845241D+00 MO Center= 6.1D-01, -3.0D-01, -9.5D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.582408 2 Cl s 32 0.471366 2 Cl s 31 -0.309758 2 Cl s 80 0.199947 4 Cl s 79 0.161849 4 Cl s 30 -0.115359 2 Cl s 78 -0.106356 4 Cl s 77 -0.039608 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.569935D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.213372 4 Cl pz 88 0.328915 4 Cl pz 84 0.166239 4 Cl py 83 0.153704 4 Cl px 36 -0.079594 2 Cl px 38 0.050826 2 Cl pz 91 0.045436 4 Cl pz 87 0.045061 4 Cl py 86 0.041663 4 Cl px Vector 7 Occ=1.000000D+00 E=-7.569927D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.013329 2 Cl px 38 -0.648539 2 Cl pz 37 -0.275867 2 Cl py 39 0.274687 2 Cl px 41 -0.175805 2 Cl pz 85 0.095300 4 Cl pz 40 -0.074783 2 Cl py 42 0.037812 2 Cl px 88 0.025844 4 Cl pz Vector 8 Occ=1.000000D+00 E=-7.565402D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.009856 4 Cl py 83 0.681495 4 Cl px 87 0.273654 4 Cl py 85 -0.224351 4 Cl pz 86 0.184674 4 Cl px 88 -0.060798 4 Cl pz 90 0.036303 4 Cl py 37 0.027031 2 Cl py Vector 9 Occ=1.000000D+00 E=-7.565394D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.121784 2 Cl py 36 0.463864 2 Cl px 40 0.303986 2 Cl py 38 0.247003 2 Cl pz 39 0.125697 2 Cl px 41 0.066935 2 Cl pz 43 0.040428 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563369D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.023070 4 Cl px 84 -0.697975 4 Cl py 86 0.277202 4 Cl px 87 -0.189117 4 Cl py 89 0.036815 4 Cl px 85 -0.033985 4 Cl pz 90 -0.025098 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563362D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.024764 2 Cl pz 36 0.534253 2 Cl px 37 -0.446575 2 Cl py 41 0.277662 2 Cl pz 39 0.144756 2 Cl px 40 -0.121000 2 Cl py 44 0.036860 2 Cl pz Vector 12 Occ=1.000000D+00 E=-1.031493D+00 MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.391637 2 Cl s 81 0.391734 4 Cl s 6 0.290008 1 C s 33 -0.228099 2 Cl s 80 -0.228155 4 Cl s 35 0.126537 2 Cl s 82 0.126574 4 Cl s 32 -0.117680 2 Cl s 79 -0.117709 4 Cl s 2 -0.104400 1 C s Vector 13 Occ=1.000000D+00 E=-9.515691D-01 MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481574 2 Cl s 81 -0.481493 4 Cl s 33 -0.279321 2 Cl s 80 0.279274 4 Cl s 35 0.174861 2 Cl s 82 -0.174832 4 Cl s 32 -0.144178 2 Cl s 79 0.144153 4 Cl s 9 -0.095737 1 C pz 51 0.081523 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.350651D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.420818 1 C s 34 -0.274487 2 Cl s 81 -0.274492 4 Cl s 35 -0.170347 2 Cl s 82 -0.170348 4 Cl s 10 0.163372 1 C s 33 0.161921 2 Cl s 80 0.161922 4 Cl s 2 -0.134401 1 C s 68 0.129679 3 H s Vector 15 Occ=1.000000D+00 E=-5.686527D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219296 2 Cl pz 94 -0.200561 4 Cl pz 68 -0.191639 3 H s 7 0.173392 1 C px 8 -0.167658 1 C py 38 -0.141837 2 Cl pz 85 0.129464 4 Cl pz 67 -0.125959 3 H s 9 0.119918 1 C pz 3 0.113114 1 C px Vector 16 Occ=1.000000D+00 E=-5.368272D-01 MO Center= 1.3D-02, -1.1D-02, 8.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.307538 4 Cl pz 45 0.289022 2 Cl px 9 0.230796 1 C pz 85 0.199202 4 Cl pz 36 -0.185231 2 Cl px 35 0.146699 2 Cl s 82 -0.146664 4 Cl s 91 -0.147189 4 Cl pz 5 0.138240 1 C pz 42 0.136628 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.946566D-01 MO Center= -1.6D-01, -2.8D-04, -7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266562 2 Cl py 93 0.229901 4 Cl py 92 0.198848 4 Cl px 8 0.190592 1 C py 37 -0.163149 2 Cl py 7 0.159064 1 C px 84 -0.140852 4 Cl py 12 0.129098 1 C py 11 0.128341 1 C px 49 0.128707 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.154408D-01 MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385126 2 Cl py 93 -0.383451 4 Cl py 96 -0.235865 4 Cl py 37 -0.234482 2 Cl py 49 0.235421 2 Cl py 84 0.233342 4 Cl py 43 0.178503 2 Cl py 90 -0.177657 4 Cl py 92 -0.152880 4 Cl px 45 0.149692 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.054901D-01 MO Center= 3.3D-02, -4.8D-03, 1.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296640 4 Cl px 45 0.239287 2 Cl px 47 0.233485 2 Cl pz 93 -0.216053 4 Cl py 95 0.191637 4 Cl px 46 -0.186656 2 Cl py 83 -0.182542 4 Cl px 50 0.161868 2 Cl pz 36 -0.148840 2 Cl px 38 -0.142096 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.934720D-01 MO Center= 9.1D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398621 2 Cl pz 92 -0.374303 4 Cl px 50 0.256886 2 Cl pz 95 -0.246989 4 Cl px 38 -0.244026 2 Cl pz 83 0.224424 4 Cl px 44 0.185871 2 Cl pz 89 -0.170421 4 Cl px 93 0.153602 4 Cl py 45 0.135118 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.791711D-01 MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336514 1 C py 8 0.303434 1 C py 93 -0.242372 4 Cl py 46 -0.230357 2 Cl py 11 0.224176 1 C px 96 -0.208476 4 Cl py 49 -0.204190 2 Cl py 4 0.199735 1 C py 7 0.198634 1 C px 45 -0.177754 2 Cl px Vector 22 Occ=0.000000D+00 E= 1.275953D-03 MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.718549 3 H s 14 -2.063340 1 C s 16 -0.993207 1 C py 15 0.847080 1 C px 17 0.627189 1 C pz 51 -0.477116 2 Cl s 98 -0.477521 4 Cl s 10 -0.375429 1 C s 35 0.223759 2 Cl s 82 0.223799 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.947793D-02 MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.105279 1 C s 51 -3.676763 2 Cl s 98 -3.677092 4 Cl s 15 1.843258 1 C px 101 1.716914 4 Cl pz 52 1.186898 2 Cl px 54 -1.160598 2 Cl pz 17 1.028233 1 C pz 16 -0.745884 1 C py 70 0.626990 3 H s Vector 24 Occ=0.000000D+00 E= 3.466194D-02 MO Center= 7.0D-02, 3.3D-03, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.443490 2 Cl s 98 -4.444058 4 Cl s 17 3.204444 1 C pz 101 2.087373 4 Cl pz 52 -1.722932 2 Cl px 15 -1.479477 1 C px 54 1.000580 2 Cl pz 16 0.760918 1 C py 53 0.690426 2 Cl py 35 -0.463132 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.568895D-02 MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.048795 1 C s 10 -2.574169 1 C s 70 -1.819546 3 H s 51 -1.575028 2 Cl s 98 -1.574259 4 Cl s 101 0.910658 4 Cl pz 52 0.845290 2 Cl px 97 -0.598189 4 Cl pz 48 -0.524584 2 Cl px 53 -0.524692 2 Cl py Vector 26 Occ=0.000000D+00 E= 6.461046D-02 MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.215925 1 C s 51 -1.701470 2 Cl s 98 -1.701439 4 Cl s 15 1.150695 1 C px 52 0.561237 2 Cl px 17 0.491621 1 C pz 100 0.476848 4 Cl py 101 0.411580 4 Cl pz 53 0.327168 2 Cl py 49 -0.318181 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.284319D-02 MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.376408 1 C pz 51 1.329125 2 Cl s 98 -1.330207 4 Cl s 15 -0.635034 1 C px 99 -0.598833 4 Cl px 52 0.551407 2 Cl px 54 0.399182 2 Cl pz 100 0.360137 4 Cl py 53 -0.335696 2 Cl py 95 0.333559 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.270686D-02 MO Center= 7.0D-02, -2.0D-01, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.470907 1 C s 51 -4.640533 2 Cl s 98 -4.640346 4 Cl s 15 3.466761 1 C px 17 1.904868 1 C pz 54 -1.546925 2 Cl pz 10 -1.496164 1 C s 99 -1.314844 4 Cl px 16 -1.282402 1 C py 101 0.707036 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.796443D-02 MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.340943 2 Cl py 100 -1.298745 4 Cl py 99 -0.645881 4 Cl px 49 -0.569300 2 Cl py 52 0.563368 2 Cl px 96 0.545302 4 Cl py 95 0.255298 4 Cl px 48 -0.208525 2 Cl px 101 0.123559 4 Cl pz 51 0.085816 2 Cl s Vector 30 Occ=0.000000D+00 E= 1.016538D-01 MO Center= -8.1D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.574709 2 Cl s 98 2.575123 4 Cl s 70 -2.065369 3 H s 14 -2.021188 1 C s 15 -2.028291 1 C px 10 -1.492308 1 C s 100 1.239598 4 Cl py 53 1.161120 2 Cl py 17 -0.770291 1 C pz 16 -0.700831 1 C py Vector 31 Occ=0.000000D+00 E= 1.115043D-01 MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.085363 1 C py 14 1.927454 1 C s 51 -1.546976 2 Cl s 98 -1.544120 4 Cl s 53 1.181292 2 Cl py 100 0.971498 4 Cl py 70 0.875645 3 H s 99 0.774223 4 Cl px 10 0.706120 1 C s 97 0.684192 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.123131D-01 MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.260153 1 C pz 51 2.994337 2 Cl s 98 -2.997148 4 Cl s 15 -1.504860 1 C px 54 -1.299279 2 Cl pz 99 1.190059 4 Cl px 97 0.888075 4 Cl pz 16 0.772794 1 C py 48 -0.636616 2 Cl px 13 0.632645 1 C pz Vector 33 Occ=0.000000D+00 E= 1.380287D-01 MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.315757 1 C pz 51 2.434463 2 Cl s 98 -2.431482 4 Cl s 99 1.814222 4 Cl px 15 -1.532113 1 C px 52 -1.529253 2 Cl px 54 -1.220028 2 Cl pz 13 -0.937091 1 C pz 48 0.848728 2 Cl px 16 0.788315 1 C py Vector 34 Occ=0.000000D+00 E= 1.439854D-01 MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.710464 3 H s 14 -4.312928 1 C s 16 -4.242746 1 C py 15 3.522268 1 C px 51 -2.864235 2 Cl s 98 -2.865520 4 Cl s 17 2.634812 1 C pz 10 1.333048 1 C s 35 1.147659 2 Cl s 82 1.147930 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.575609D-01 MO Center= -4.4D-02, -2.4D-02, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.738944 1 C s 51 -11.472911 2 Cl s 98 -11.473159 4 Cl s 101 4.029475 4 Cl pz 52 3.049843 2 Cl px 15 2.702779 1 C px 35 2.638918 2 Cl s 82 2.639007 4 Cl s 70 -2.265677 3 H s 54 -2.186999 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.917327D-01 MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.516556 2 Cl s 98 -13.518818 4 Cl s 17 7.681373 1 C pz 101 4.216607 4 Cl pz 52 -3.778436 2 Cl px 15 -3.545378 1 C px 35 -3.395661 2 Cl s 82 3.396050 4 Cl s 16 1.822660 1 C py 54 1.570313 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.957109D-01 MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.749279 3 H s 16 -3.464812 1 C py 70 2.877742 3 H s 10 -2.837510 1 C s 15 2.283585 1 C px 17 1.874828 1 C pz 51 -1.842794 2 Cl s 98 -1.835777 4 Cl s 14 -1.735145 1 C s 12 -0.972048 1 C py Vector 38 Occ=0.000000D+00 E= 3.784207D-01 MO Center= 4.6D-02, -9.2D-03, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.100682 1 C s 10 3.258586 1 C s 69 -2.113050 3 H s 51 -1.878496 2 Cl s 98 -1.878720 4 Cl s 35 1.812746 2 Cl s 82 1.813144 4 Cl s 6 -1.388660 1 C s 101 1.239141 4 Cl pz 52 1.096230 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.983725D-01 MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.851372 2 Cl s 82 -1.850994 4 Cl s 97 1.271960 4 Cl pz 101 -1.272249 4 Cl pz 54 -1.140599 2 Cl pz 48 -0.938542 2 Cl px 51 -0.899923 2 Cl s 98 0.899523 4 Cl s 50 0.856390 2 Cl pz 52 0.727679 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.126322D-01 MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.617573 2 Cl py 35 0.603114 2 Cl s 82 -0.602571 4 Cl s 97 0.558203 4 Cl pz 112 -0.541452 4 Cl dyz 54 -0.503494 2 Cl pz 101 -0.497359 4 Cl pz 62 0.488517 2 Cl dxy 53 -0.467542 2 Cl py 28 0.462255 1 C dyz Vector 41 Occ=0.000000D+00 E= 4.144559D-01 MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.833812 1 C s 14 -6.536363 1 C s 6 -3.762614 1 C s 24 -2.117817 1 C dxx 27 -1.959153 1 C dyy 70 1.959830 3 H s 29 -1.933655 1 C dzz 97 1.517570 4 Cl pz 11 1.298358 1 C px 51 1.297044 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.474365D-01 MO Center= -1.2D-01, 1.1D-01, -8.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.270744 3 H s 69 -2.199055 3 H s 16 2.177148 1 C py 35 -2.072632 2 Cl s 82 -2.072408 4 Cl s 15 -1.733493 1 C px 51 1.645294 2 Cl s 98 1.645401 4 Cl s 17 -1.317577 1 C pz 100 -1.152441 4 Cl py Vector 43 Occ=0.000000D+00 E= 4.533147D-01 MO Center= 6.3D-02, -8.7D-03, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.166840 1 C s 97 1.515179 4 Cl pz 48 1.214827 2 Cl px 51 -1.076727 2 Cl s 98 -1.076654 4 Cl s 15 1.062652 1 C px 35 -1.000921 2 Cl s 82 -1.000933 4 Cl s 70 0.972809 3 H s 49 -0.734889 2 Cl py Vector 44 Occ=0.000000D+00 E= 4.565124D-01 MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.701271 2 Cl s 82 1.701044 4 Cl s 51 -1.613431 2 Cl s 98 -1.613557 4 Cl s 14 1.425417 1 C s 95 1.271479 4 Cl px 15 1.001815 1 C px 49 1.003154 2 Cl py 50 0.846937 2 Cl pz 54 -0.844895 2 Cl pz Vector 45 Occ=0.000000D+00 E= 4.606391D-01 MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.420680 2 Cl s 98 -2.424033 4 Cl s 13 1.543741 1 C pz 50 1.442136 2 Cl pz 97 1.331214 4 Cl pz 17 1.023797 1 C pz 11 -0.712890 1 C px 95 -0.654294 4 Cl px 48 -0.625001 2 Cl px 99 0.612603 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.633584D-01 MO Center= 6.4D-02, -7.3D-02, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.099932 1 C s 70 -2.838807 3 H s 51 -2.279099 2 Cl s 69 -2.275750 3 H s 98 -2.276110 4 Cl s 16 1.499861 1 C py 35 1.081874 2 Cl s 82 1.081036 4 Cl s 95 0.724748 4 Cl px 48 0.694900 2 Cl px Vector 47 Occ=0.000000D+00 E= 4.748121D-01 MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.646958 1 C pz 48 -1.558769 2 Cl px 97 1.373567 4 Cl pz 49 1.115855 2 Cl py 95 1.066558 4 Cl px 99 -0.874020 4 Cl px 96 -0.862736 4 Cl py 11 -0.760273 1 C px 52 0.729291 2 Cl px 100 0.693596 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.853503D-01 MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.102567 2 Cl px 95 -0.996081 4 Cl px 96 -0.889876 4 Cl py 49 0.835193 2 Cl py 99 0.739441 4 Cl px 52 -0.657715 2 Cl px 53 -0.630913 2 Cl py 65 -0.586200 2 Cl dyz 100 0.588719 4 Cl py 13 -0.444571 1 C pz Vector 49 Occ=0.000000D+00 E= 5.089199D-01 MO Center= -3.2D-01, 8.3D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.869297 2 Cl s 98 -3.868849 4 Cl s 10 3.833790 1 C s 14 3.360615 1 C s 70 2.148134 3 H s 35 2.113576 2 Cl s 82 2.112948 4 Cl s 15 2.073986 1 C px 6 -1.451173 1 C s 17 1.216156 1 C pz Vector 50 Occ=0.000000D+00 E= 5.156128D-01 MO Center= -2.7D-01, -6.9D-02, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.126809 1 C py 12 -0.833780 1 C py 51 0.781352 2 Cl s 98 0.781811 4 Cl s 11 -0.635300 1 C px 70 -0.555785 3 H s 69 -0.508474 3 H s 68 0.502863 3 H s 14 -0.495827 1 C s 7 0.433574 1 C px Vector 51 Occ=0.000000D+00 E= 5.310434D-01 MO Center= 7.0D-02, 2.4D-02, 2.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.395273 2 Cl s 98 -5.396283 4 Cl s 35 -2.922154 2 Cl s 82 2.922408 4 Cl s 17 2.369113 1 C pz 101 1.457102 4 Cl pz 13 1.316640 1 C pz 52 -1.212657 2 Cl px 34 1.205542 2 Cl s 81 -1.205666 4 Cl s Vector 52 Occ=0.000000D+00 E= 5.387412D-01 MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.361123 2 Cl s 98 -1.361109 4 Cl s 49 0.973924 2 Cl py 96 -0.900047 4 Cl py 65 0.783409 2 Cl dyz 35 -0.740346 2 Cl s 82 0.740195 4 Cl s 17 0.607232 1 C pz 52 -0.542350 2 Cl px 100 0.521871 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.573682D-01 MO Center= -1.2D+00, 6.8D-01, -7.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.165495 1 C s 14 -6.323589 1 C s 69 -4.351634 3 H s 35 -3.276800 2 Cl s 51 3.263030 2 Cl s 82 -3.276375 4 Cl s 98 3.263274 4 Cl s 6 -2.425623 1 C s 11 -1.858419 1 C px 12 1.732130 1 C py Vector 54 Occ=0.000000D+00 E= 5.743751D-01 MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.644900 1 C s 69 -1.746718 3 H s 10 1.610573 1 C s 35 1.562874 2 Cl s 82 1.562870 4 Cl s 12 1.434863 1 C py 51 -1.403368 2 Cl s 98 -1.403181 4 Cl s 52 0.691780 2 Cl px 34 -0.596596 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.343293D-01 MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.140012 1 C s 35 8.897844 2 Cl s 82 8.896025 4 Cl s 10 -6.913514 1 C s 51 -5.843720 2 Cl s 98 -5.842344 4 Cl s 34 -3.014195 2 Cl s 81 -3.013542 4 Cl s 6 2.312673 1 C s 11 -1.978940 1 C px Vector 56 Occ=0.000000D+00 E= 6.450228D-01 MO Center= -1.7D-02, 2.0D-03, -7.8D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.036190 2 Cl s 82 -9.039081 4 Cl s 51 -6.646028 2 Cl s 98 6.648046 4 Cl s 17 -3.432099 1 C pz 34 -3.178154 2 Cl s 81 3.179122 4 Cl s 101 -2.214365 4 Cl pz 13 2.177920 1 C pz 61 -1.885936 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.193902D-01 MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.640281 2 Cl s 82 -3.640297 4 Cl s 51 -3.096771 2 Cl s 98 3.096887 4 Cl s 17 -2.226805 1 C pz 13 2.003594 1 C pz 52 1.153896 2 Cl px 95 1.119829 4 Cl px 34 -1.073438 2 Cl s 81 1.073439 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.924029D-01 MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.274282 1 C py 68 -1.987509 3 H s 70 1.487420 3 H s 10 1.435031 1 C s 16 -1.428835 1 C py 35 1.070426 2 Cl s 82 1.070933 4 Cl s 14 -1.030738 1 C s 112 0.971245 4 Cl dyz 13 -0.885786 1 C pz Vector 59 Occ=0.000000D+00 E= 8.275165D-01 MO Center= -6.6D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.889434 2 Cl s 82 1.887737 4 Cl s 14 1.803100 1 C s 6 -1.707459 1 C s 68 1.511896 3 H s 10 1.355643 1 C s 11 1.184926 1 C px 27 -1.085700 1 C dyy 24 -0.941194 1 C dxx 12 -0.911867 1 C py Vector 60 Occ=0.000000D+00 E= 8.851160D-01 MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.468102 2 Cl s 82 -4.467593 4 Cl s 34 -1.863373 2 Cl s 81 1.863252 4 Cl s 51 -1.597026 2 Cl s 98 1.596956 4 Cl s 111 1.419925 4 Cl dyy 64 -1.308671 2 Cl dyy 97 1.302553 4 Cl pz 108 1.303645 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.313988D-01 MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.955101 1 C s 35 -4.720408 2 Cl s 82 -4.719908 4 Cl s 11 2.670128 1 C px 14 -2.093518 1 C s 34 1.440949 2 Cl s 81 1.440796 4 Cl s 51 1.372338 2 Cl s 98 1.372101 4 Cl s 13 1.272726 1 C pz Vector 62 Occ=0.000000D+00 E= 9.536758D-01 MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.945460 2 Cl s 82 -3.947538 4 Cl s 13 1.979222 1 C pz 34 -1.306235 2 Cl s 81 1.306879 4 Cl s 51 -1.220458 2 Cl s 98 1.221022 4 Cl s 48 -1.056454 2 Cl px 64 -1.036713 2 Cl dyy 28 -0.972155 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.062630D+00 MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.521622 1 C s 35 -4.060518 2 Cl s 82 -4.061247 4 Cl s 14 -3.554362 1 C s 25 -2.082526 1 C dxy 68 -1.903923 3 H s 6 -1.437367 1 C s 34 1.319087 2 Cl s 81 1.319304 4 Cl s 24 -1.175827 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.159864D+00 MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.035531 1 C s 35 -4.776194 2 Cl s 82 -4.774650 4 Cl s 14 -3.945330 1 C s 27 -2.863582 1 C dyy 6 -2.207311 1 C s 11 1.935538 1 C px 51 1.895004 2 Cl s 98 1.894590 4 Cl s 12 -1.361100 1 C py Vector 65 Occ=0.000000D+00 E= 1.200192D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.135784 2 Cl s 82 -5.137506 4 Cl s 13 4.241130 1 C pz 11 -1.957642 1 C px 26 1.684675 1 C dxz 97 1.634393 4 Cl pz 48 -1.400315 2 Cl px 34 -1.338117 2 Cl s 81 1.338492 4 Cl s 51 -1.068584 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.248263D+00 MO Center= -3.8D-01, 9.2D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.013446 1 C s 26 -2.523134 1 C dxz 24 -2.075168 1 C dxx 35 -2.072519 2 Cl s 82 -2.071267 4 Cl s 68 2.060603 3 H s 6 -1.840199 1 C s 27 -1.835672 1 C dyy 69 -1.562859 3 H s 28 1.358752 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.334839D+00 MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.005505 1 C dyz 26 -1.801414 1 C dxz 29 -1.790156 1 C dzz 25 -1.746817 1 C dxy 76 -1.281581 3 H pz 24 1.214369 1 C dxx 63 1.134604 2 Cl dxz 113 1.120715 4 Cl dzz 94 -1.030507 4 Cl pz 13 -0.883605 1 C pz Vector 68 Occ=0.000000D+00 E= 1.403729D+00 MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.374919 1 C s 68 4.239604 3 H s 6 -4.197401 1 C s 29 -3.582855 1 C dzz 24 -3.372915 1 C dxx 27 -3.266103 1 C dyy 25 2.107453 1 C dxy 75 -1.935484 3 H py 69 1.843174 3 H s 35 1.656380 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.482901D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.261649 1 C s 68 -2.838844 3 H s 29 -2.787220 1 C dzz 14 -2.646327 1 C s 69 -2.588929 3 H s 24 -2.048837 1 C dxx 27 -1.654767 1 C dyy 11 -1.495482 1 C px 12 1.462326 1 C py 26 1.380495 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.756480D+00 MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.469360 2 Cl s 82 -11.468838 4 Cl s 51 -5.086336 2 Cl s 98 5.086375 4 Cl s 61 -3.590960 2 Cl dxx 64 -3.579723 2 Cl dyy 113 3.580278 4 Cl dzz 108 3.549689 4 Cl dxx 111 3.567392 4 Cl dyy 66 -3.527267 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.776380D+00 MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.164985 2 Cl s 82 11.166101 4 Cl s 14 7.113693 1 C s 10 -5.664791 1 C s 51 -4.414653 2 Cl s 98 -4.415318 4 Cl s 113 -3.662084 4 Cl dzz 61 -3.561254 2 Cl dxx 66 -3.549633 2 Cl dzz 64 -3.440098 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.250137D+00 MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.301203 2 Cl py 93 -1.262731 4 Cl py 43 1.228565 2 Cl py 90 1.189300 4 Cl py 49 0.720481 2 Cl py 96 0.712189 4 Cl py 92 -0.630983 4 Cl px 14 -0.600651 1 C s 89 0.598543 4 Cl px 45 -0.555837 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267836D+00 MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.417199 4 Cl px 89 1.319943 4 Cl px 47 1.013182 2 Cl pz 95 0.911496 4 Cl px 44 -0.899481 2 Cl pz 42 -0.845067 2 Cl px 45 0.846680 2 Cl px 46 0.682888 2 Cl py 48 -0.643761 2 Cl px 43 -0.604838 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.304380D+00 MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.426346 4 Cl py 90 -1.279724 4 Cl py 46 -1.113178 2 Cl py 43 1.037057 2 Cl py 47 0.993431 2 Cl pz 44 -0.836187 2 Cl pz 96 -0.820624 4 Cl py 49 0.673691 2 Cl py 50 -0.541919 2 Cl pz 84 0.499020 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.319514D+00 MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.229830 4 Cl px 89 -1.114453 4 Cl px 47 1.080941 2 Cl pz 44 -1.025620 2 Cl pz 68 0.870084 3 H s 45 0.769372 2 Cl px 95 -0.688416 4 Cl px 50 -0.666669 2 Cl pz 42 -0.641032 2 Cl px 93 -0.625993 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365701D+00 MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.228816 4 Cl pz 45 -1.036301 2 Cl px 91 -1.025450 4 Cl pz 42 0.872563 2 Cl px 97 -0.621492 4 Cl pz 46 0.607635 2 Cl py 57 -0.606341 2 Cl dxz 13 0.580618 1 C pz 43 -0.515724 2 Cl py 48 0.496005 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.377651D+00 MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.770031 1 C s 68 1.304041 3 H s 103 0.906333 4 Cl dxy 45 0.731442 2 Cl px 94 0.678257 4 Cl pz 56 0.660307 2 Cl dxy 42 -0.613659 2 Cl px 69 -0.593975 3 H s 109 -0.586693 4 Cl dxy 91 -0.572036 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.391844D+00 MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.904526 2 Cl dyz 105 -0.616013 4 Cl dyy 65 -0.609145 2 Cl dyz 103 0.594699 4 Cl dxy 102 0.537827 4 Cl dxx 68 0.483014 3 H s 111 0.439711 4 Cl dyy 58 -0.429069 2 Cl dyy 57 0.424677 2 Cl dxz 109 -0.391875 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.396316D+00 MO Center= 7.4D-02, -3.5D-02, 4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.155179 2 Cl dyz 103 -0.953476 4 Cl dxy 65 -0.733898 2 Cl dyz 109 0.620403 4 Cl dxy 105 0.428898 4 Cl dyy 46 0.403939 2 Cl py 102 -0.399527 4 Cl dxx 93 -0.396870 4 Cl py 56 0.392194 2 Cl dxy 57 0.384636 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.408721D+00 MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.842656 4 Cl pz 51 0.831333 2 Cl s 98 -0.831252 4 Cl s 17 0.723141 1 C pz 103 -0.697135 4 Cl dxy 47 -0.671483 2 Cl pz 57 -0.601832 2 Cl dxz 91 0.597957 4 Cl pz 45 0.551016 2 Cl px 56 0.550671 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.457138D+00 MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.372070 1 C s 68 -0.989187 3 H s 35 -0.912381 2 Cl s 82 -0.912251 4 Cl s 57 -0.881644 2 Cl dxz 94 -0.874867 4 Cl pz 70 0.730818 3 H s 45 -0.679505 2 Cl px 103 0.680348 4 Cl dxy 91 0.660636 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.490287D+00 MO Center= 1.1D-01, -6.8D-02, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.149481 4 Cl dyz 112 -1.037353 4 Cl dyz 56 -0.879842 2 Cl dxy 62 0.767309 2 Cl dxy 28 -0.719659 1 C dyz 104 0.615087 4 Cl dxz 110 -0.504856 4 Cl dxz 59 0.476043 2 Cl dyz 55 -0.468943 2 Cl dxx 61 0.458745 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.527938D+00 MO Center= 9.8D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.985628 4 Cl dyz 104 0.918680 4 Cl dxz 110 -0.863327 4 Cl dxz 112 -0.847296 4 Cl dyz 59 -0.794460 2 Cl dyz 65 0.680890 2 Cl dyz 12 -0.576530 1 C py 55 0.559211 2 Cl dxx 10 -0.549508 1 C s 61 -0.526265 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544858D+00 MO Center= 6.4D-02, -3.7D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.772222 3 H s 10 1.687194 1 C s 35 -1.673782 2 Cl s 82 -1.674340 4 Cl s 66 0.907909 2 Cl dzz 56 -0.793682 2 Cl dxy 6 -0.732545 1 C s 108 0.712151 4 Cl dxx 62 0.684972 2 Cl dxy 69 -0.685773 3 H s Vector 85 Occ=0.000000D+00 E= 2.571573D+00 MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.032423 4 Cl dxz 110 -0.864453 4 Cl dxz 35 -0.705916 2 Cl s 82 0.705686 4 Cl s 63 0.696922 2 Cl dxz 60 0.681236 2 Cl dzz 57 -0.677024 2 Cl dxz 106 -0.659313 4 Cl dyz 112 0.622463 4 Cl dyz 64 0.555695 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.718331D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.689774 1 C s 68 -1.258647 3 H s 14 -1.167258 1 C s 12 1.022266 1 C py 8 -0.976787 1 C py 7 -0.925116 1 C px 4 0.862533 1 C py 35 -0.735596 2 Cl s 82 -0.730733 4 Cl s 16 -0.715604 1 C py Vector 87 Occ=0.000000D+00 E= 2.734416D+00 MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.767566 2 Cl s 82 -4.769128 4 Cl s 13 2.373489 1 C pz 111 1.280911 4 Cl dyy 34 -1.219291 2 Cl s 81 1.219764 4 Cl s 108 1.211250 4 Cl dxx 94 1.159174 4 Cl pz 11 -1.095300 1 C px 64 -1.078916 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.759077D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.107002 3 H s 35 -2.761428 2 Cl s 82 -2.759879 4 Cl s 10 2.227883 1 C s 11 1.698909 1 C px 12 -1.237110 1 C py 6 -1.142315 1 C s 13 1.077774 1 C pz 67 -1.030650 3 H s 63 0.940125 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.993605D+00 MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.611222 2 Cl s 82 -2.611646 4 Cl s 10 2.561583 1 C s 68 -2.503216 3 H s 94 1.997588 4 Cl pz 29 1.856251 1 C dzz 45 1.560676 2 Cl px 6 1.413863 1 C s 14 -1.301984 1 C s 91 -1.028322 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.187181D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.831877 1 C s 68 -2.665240 3 H s 35 -1.660786 2 Cl s 82 -1.660852 4 Cl s 14 -1.648468 1 C s 25 -1.565200 1 C dxy 19 1.281227 1 C dxy 26 0.908731 1 C dxz 28 -0.864345 1 C dyz 7 -0.746063 1 C px Vector 91 Occ=0.000000D+00 E= 3.254391D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.455215 3 H s 6 -1.205038 1 C s 27 -1.179426 1 C dyy 11 1.087948 1 C px 29 -0.878605 1 C dzz 25 0.808708 1 C dxy 20 -0.796346 1 C dxz 35 -0.756552 2 Cl s 82 -0.756814 4 Cl s 18 -0.750529 1 C dxx Vector 92 Occ=0.000000D+00 E= 3.257164D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.610035 1 C pz 94 1.338459 4 Cl pz 28 -1.153819 1 C dyz 45 -1.062004 2 Cl px 22 1.024226 1 C dyz 25 0.934675 1 C dxy 113 -0.929774 4 Cl dzz 5 -0.918741 1 C pz 29 0.915514 1 C dzz 26 0.852726 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.287430D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.335449 1 C dxz 9 1.158285 1 C pz 35 1.151544 2 Cl s 82 -1.151496 4 Cl s 22 -1.108519 1 C dyz 13 1.076521 1 C pz 94 1.006241 4 Cl pz 20 -0.930838 1 C dxz 45 -0.781275 2 Cl px 24 -0.749449 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.441920D+00 MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.765949 3 H s 10 2.681941 1 C s 6 -2.598407 1 C s 27 -1.916079 1 C dyy 24 -1.629084 1 C dxx 26 -1.614523 1 C dxz 8 -1.582567 1 C py 28 1.326423 1 C dyz 35 -1.275749 2 Cl s 82 -1.276769 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.461955D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.521178 2 Cl s 82 -1.521233 4 Cl s 113 0.932357 4 Cl dzz 9 -0.918726 1 C pz 20 -0.915910 1 C dxz 34 0.904751 2 Cl s 81 -0.905781 4 Cl s 23 -0.765387 1 C dzz 61 -0.768019 2 Cl dxx 51 -0.760143 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.466972D+00 MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.725104 1 C px 68 1.565253 3 H s 8 -1.415779 1 C py 94 1.186079 4 Cl pz 9 1.132176 1 C pz 113 -1.117534 4 Cl dzz 69 1.085985 3 H s 45 0.862443 2 Cl px 75 -0.856903 3 H py 3 -0.795656 1 C px Vector 97 Occ=0.000000D+00 E= 3.918093D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.850494 3 H px 72 0.815012 3 H py 74 -0.697722 3 H px 75 -0.674222 3 H py 14 0.621573 1 C s 10 0.537415 1 C s 24 -0.400038 1 C dxx 51 -0.358994 2 Cl s 98 -0.359096 4 Cl s 11 0.356384 1 C px Vector 98 Occ=0.000000D+00 E= 3.985114D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.152137 1 C pz 34 -1.107353 2 Cl s 81 1.107717 4 Cl s 73 1.075319 3 H pz 76 -1.053815 3 H pz 28 0.642103 1 C dyz 11 -0.531893 1 C px 22 -0.512977 1 C dyz 71 -0.496536 3 H px 74 0.486599 3 H px Vector 99 Occ=0.000000D+00 E= 4.484624D+00 MO Center= 1.6D-02, 2.3D-02, 1.6D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.364346 2 Cl s 82 7.363861 4 Cl s 34 4.708250 2 Cl s 81 4.707788 4 Cl s 14 3.664106 1 C s 113 -3.079439 4 Cl dzz 61 -2.988693 2 Cl dxx 66 -2.984468 2 Cl dzz 108 -2.896743 4 Cl dxx 64 -2.877913 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.570339D+00 MO Center= 1.0D-01, -4.1D-02, 5.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.221066 2 Cl s 82 -8.221621 4 Cl s 34 4.715479 2 Cl s 81 -4.715655 4 Cl s 108 3.105421 4 Cl dxx 111 3.112952 4 Cl dyy 64 -3.086104 2 Cl dyy 66 -3.038809 2 Cl dzz 61 -2.973271 2 Cl dxx 51 -2.868477 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.697057D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.571021 2 Cl s 82 2.571653 4 Cl s 10 -1.907210 1 C s 34 1.656546 2 Cl s 81 1.656810 4 Cl s 69 1.180773 3 H s 111 -0.993397 4 Cl dyy 64 -0.966443 2 Cl dyy 108 -0.967049 4 Cl dxx 19 -0.931139 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.576831D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677419 1 C s 10 6.600063 1 C s 18 -3.213581 1 C dxx 21 -3.208023 1 C dyy 23 -3.218356 1 C dzz 24 -2.501517 1 C dxx 27 -2.503543 1 C dyy 29 -2.509105 1 C dzz 2 -1.857624 1 C s 14 -1.633194 1 C s Vector 103 Occ=0.000000D+00 E= 1.433674D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.406314 2 Cl s 81 3.406489 4 Cl s 35 3.348040 2 Cl s 82 3.348318 4 Cl s 32 -2.229331 2 Cl s 79 -2.229458 4 Cl s 55 -1.805155 2 Cl dxx 58 -1.804512 2 Cl dyy 60 -1.803714 2 Cl dzz 102 -1.803219 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437022D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.532705 2 Cl s 82 -3.532583 4 Cl s 34 3.395114 2 Cl s 81 -3.394915 4 Cl s 32 -2.231052 2 Cl s 79 2.230926 4 Cl s 55 -1.823842 2 Cl dxx 58 -1.818823 2 Cl dyy 60 -1.820442 2 Cl dzz 107 1.827354 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588949D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.250766 2 Cl py 37 2.227446 2 Cl py 87 2.222271 4 Cl py 84 2.199241 4 Cl py 43 -1.579070 2 Cl py 90 -1.558982 4 Cl py 86 0.977327 4 Cl px 83 0.967226 4 Cl px 39 0.922257 2 Cl px 36 0.912715 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591571D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.322877 4 Cl px 83 2.299265 4 Cl px 89 -1.632363 4 Cl px 39 -1.533629 2 Cl px 41 -1.529510 2 Cl pz 36 -1.518128 2 Cl px 38 -1.513864 2 Cl pz 40 -1.110531 2 Cl py 37 -1.099314 2 Cl py 42 1.077994 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599346D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.332984 4 Cl py 84 2.311067 4 Cl py 40 -1.946804 2 Cl py 37 -1.928460 2 Cl py 90 -1.651139 4 Cl py 41 1.468331 2 Cl pz 38 1.454554 2 Cl pz 43 1.376200 2 Cl py 44 -1.041061 2 Cl pz 93 0.889105 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610898D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.240297 4 Cl px 83 2.221664 4 Cl px 41 1.935814 2 Cl pz 38 1.919574 2 Cl pz 89 -1.600272 4 Cl px 39 1.394369 2 Cl px 36 1.382934 2 Cl px 44 -1.379894 2 Cl pz 42 -0.999458 2 Cl px 87 -0.977906 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678371D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477736 4 Cl pz 88 2.481734 4 Cl pz 36 -1.933015 2 Cl px 39 -1.936071 2 Cl px 91 -1.888665 4 Cl pz 42 1.473563 2 Cl px 94 1.322616 4 Cl pz 38 1.226485 2 Cl pz 41 1.228485 2 Cl pz 45 -1.028057 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750466D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536662 4 Cl pz 88 2.525756 4 Cl pz 91 -2.009571 4 Cl pz 36 1.854320 2 Cl px 39 1.846259 2 Cl px 38 -1.555039 2 Cl pz 41 -1.548504 2 Cl pz 94 1.556019 4 Cl pz 42 -1.470795 2 Cl px 44 1.229062 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397765D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.711745 1 C s 6 5.342868 1 C s 2 -4.387407 1 C s 29 -2.779189 1 C dzz 24 -2.709603 1 C dxx 27 -2.665572 1 C dyy 18 -2.635498 1 C dxx 23 -2.642313 1 C dzz 21 -2.628339 1 C dyy 1 2.513854 1 C s Vector 112 Occ=0.000000D+00 E= 2.213417D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398914 2 Cl s 78 1.399007 4 Cl s 32 -1.246605 2 Cl s 79 -1.246688 4 Cl s 30 -1.099741 2 Cl s 77 -1.099814 4 Cl s 34 0.775642 2 Cl s 35 0.772437 2 Cl s 81 0.775688 4 Cl s 82 0.772509 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213694D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399230 2 Cl s 78 -1.399137 4 Cl s 32 -1.247933 2 Cl s 79 1.247851 4 Cl s 30 -1.099861 2 Cl s 77 1.099788 4 Cl s 35 0.806950 2 Cl s 82 -0.806913 4 Cl s 34 0.771465 2 Cl s 81 -0.771412 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027029D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.9D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653826 4 Cl s 77 0.411356 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027029D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.9D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653826 2 Cl s 30 0.411356 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.065837D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566510 1 C s 2 0.453002 1 C s 10 0.050862 1 C s 6 0.031149 1 C s Vector 4 Occ=1.000000D+00 E=-9.844837D+00 MO Center= -2.7D-01, 1.5D-01, 9.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.566153 4 Cl s 79 0.458068 4 Cl s 78 -0.301065 4 Cl s 33 -0.242367 2 Cl s 32 -0.196074 2 Cl s 31 0.128873 2 Cl s 77 -0.112122 4 Cl s 30 0.047995 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.844826D+00 MO Center= 5.5D-01, -2.7D-01, -8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.566132 2 Cl s 32 0.458075 2 Cl s 31 -0.301066 2 Cl s 80 0.242318 4 Cl s 79 0.196089 4 Cl s 78 -0.128875 4 Cl s 30 -0.112122 2 Cl s 77 -0.047995 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570292D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.232503 4 Cl pz 88 0.334109 4 Cl pz 36 -0.080606 2 Cl px 38 0.058202 2 Cl pz 83 0.050415 4 Cl px 91 0.046050 4 Cl pz 37 0.039161 2 Cl py Vector 7 Occ=1.000000D+00 E=-7.570284D+00 MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.930037 2 Cl px 38 -0.672704 2 Cl pz 37 -0.451791 2 Cl py 39 0.252118 2 Cl px 41 -0.182360 2 Cl pz 40 -0.122471 2 Cl py 85 0.106820 4 Cl pz 42 0.034821 2 Cl px 88 0.028968 4 Cl pz 44 -0.025119 2 Cl pz Vector 8 Occ=1.000000D+00 E=-7.563021D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.063456 4 Cl px 84 -0.633421 4 Cl py 86 0.288143 4 Cl px 87 -0.171626 4 Cl py 85 -0.043203 4 Cl pz 89 0.038288 4 Cl px 38 -0.030709 2 Cl pz Vector 9 Occ=1.000000D+00 E=-7.563014D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.035294 2 Cl pz 36 0.565525 2 Cl px 37 -0.377328 2 Cl py 41 0.280514 2 Cl pz 39 0.153228 2 Cl px 40 -0.102237 2 Cl py 44 0.037256 2 Cl pz 83 0.031518 4 Cl px Vector 10 Occ=1.000000D+00 E=-7.561792D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.061461 4 Cl py 83 0.631117 4 Cl px 87 0.287576 4 Cl py 86 0.170985 4 Cl px 37 -0.083444 2 Cl py 36 -0.044802 2 Cl px 90 0.038584 4 Cl py 85 -0.026494 4 Cl pz Vector 11 Occ=1.000000D+00 E=-7.561785D+00 MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.086093 2 Cl py 36 0.583220 2 Cl px 40 0.294249 2 Cl py 39 0.158009 2 Cl px 84 0.081539 4 Cl py 38 0.077221 2 Cl pz 83 0.048482 4 Cl px 43 0.039428 2 Cl py Vector 12 Occ=1.000000D+00 E=-1.016188D+00 MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.405361 2 Cl s 81 0.405462 4 Cl s 6 0.247565 1 C s 33 -0.236643 2 Cl s 80 -0.236703 4 Cl s 35 0.138131 2 Cl s 82 0.138171 4 Cl s 32 -0.122055 2 Cl s 79 -0.122085 4 Cl s 2 -0.093085 1 C s Vector 13 Occ=1.000000D+00 E=-9.446466D-01 MO Center= 3.6D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482466 2 Cl s 81 -0.482376 4 Cl s 33 -0.280546 2 Cl s 80 0.280493 4 Cl s 35 0.180761 2 Cl s 82 -0.180727 4 Cl s 32 -0.144677 2 Cl s 79 0.144649 4 Cl s 9 -0.087364 1 C pz 51 0.080371 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.061110D-01 MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406132 1 C s 34 -0.255521 2 Cl s 81 -0.255528 4 Cl s 68 0.155514 3 H s 35 -0.151871 2 Cl s 82 -0.151872 4 Cl s 33 0.148745 2 Cl s 80 0.148747 4 Cl s 94 -0.135973 4 Cl pz 2 -0.129585 1 C s Vector 15 Occ=1.000000D+00 E=-5.548431D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235601 2 Cl pz 94 -0.212547 4 Cl pz 68 -0.197313 3 H s 7 0.172688 1 C px 38 -0.151427 2 Cl pz 85 0.136426 4 Cl pz 8 -0.133957 1 C py 67 -0.125108 3 H s 3 0.115768 1 C px 9 0.111586 1 C pz Vector 16 Occ=1.000000D+00 E=-5.231700D-01 MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.318565 4 Cl pz 45 0.293950 2 Cl px 9 0.211524 1 C pz 85 0.204538 4 Cl pz 36 -0.186997 2 Cl px 91 -0.151508 4 Cl pz 35 0.139026 2 Cl s 82 -0.138993 4 Cl s 42 0.138045 2 Cl px 97 -0.132208 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.546186D-01 MO Center= -6.6D-03, -2.2D-02, 2.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294096 2 Cl py 93 0.268550 4 Cl py 92 0.232646 4 Cl px 45 0.182841 2 Cl px 37 -0.177675 2 Cl py 49 0.161973 2 Cl py 84 -0.162636 4 Cl py 96 0.148652 4 Cl py 83 -0.142958 4 Cl px 43 0.131417 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.029760D-01 MO Center= 1.6D-02, 3.6D-03, 7.3D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.279967 4 Cl px 93 -0.230464 4 Cl py 45 0.229262 2 Cl px 47 0.223982 2 Cl pz 46 -0.204203 2 Cl py 95 0.182598 4 Cl px 83 -0.172769 4 Cl px 50 0.156068 2 Cl pz 96 -0.149369 4 Cl py 36 -0.143008 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.977540D-01 MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408240 4 Cl py 46 -0.368782 2 Cl py 96 0.261507 4 Cl py 84 -0.248363 4 Cl py 49 -0.236700 2 Cl py 37 0.223631 2 Cl py 90 0.187782 4 Cl py 43 -0.168954 2 Cl py 47 0.145682 2 Cl pz 45 -0.103513 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.907166D-01 MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.401775 4 Cl px 47 0.372399 2 Cl pz 95 -0.265891 4 Cl px 50 0.242606 2 Cl pz 83 0.241225 4 Cl px 38 -0.227539 2 Cl pz 89 -0.182642 4 Cl px 44 0.173230 2 Cl pz 45 0.173209 2 Cl px 94 0.122817 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.309205D-02 MO Center= -5.3D-01, -2.5D-03, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389381 1 C py 16 0.374118 1 C py 11 0.270768 1 C px 8 0.264953 1 C py 10 -0.243022 1 C s 15 0.238476 1 C px 96 -0.188904 4 Cl py 49 -0.187680 2 Cl py 4 0.177084 1 C py 7 0.175304 1 C px Vector 22 Occ=0.000000D+00 E= 5.963380D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.380846 3 H s 14 -1.487456 1 C s 15 0.867306 1 C px 16 -0.840021 1 C py 17 0.600115 1 C pz 51 -0.534550 2 Cl s 98 -0.534888 4 Cl s 10 -0.352475 1 C s 54 -0.233545 2 Cl pz 97 -0.196641 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.525413D-02 MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.324299 1 C s 51 -3.512341 2 Cl s 98 -3.512751 4 Cl s 101 1.752958 4 Cl pz 15 1.742091 1 C px 52 1.239466 2 Cl px 54 -1.141170 2 Cl pz 17 0.955033 1 C pz 16 -0.634175 1 C py 53 -0.520490 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.744834D-02 MO Center= 8.4D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.102145 2 Cl s 98 -4.102278 4 Cl s 17 3.002625 1 C pz 101 2.007168 4 Cl pz 52 -1.642246 2 Cl px 15 -1.386400 1 C px 54 0.993036 2 Cl pz 16 0.713035 1 C py 53 0.645111 2 Cl py 35 -0.345617 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.883891D-02 MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.163306 1 C s 10 -2.142676 1 C s 70 -2.148916 3 H s 51 -0.942263 2 Cl s 98 -0.941759 4 Cl s 52 0.584002 2 Cl px 53 -0.548433 2 Cl py 101 0.550020 4 Cl pz 97 -0.458436 4 Cl pz 100 -0.450708 4 Cl py Vector 26 Occ=0.000000D+00 E= 6.504512D-02 MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.933187 1 C s 51 -1.127517 2 Cl s 98 -1.127571 4 Cl s 15 0.886609 1 C px 100 0.531742 4 Cl py 52 0.523350 2 Cl px 53 0.474013 2 Cl py 10 -0.461280 1 C s 17 0.425939 1 C pz 99 0.411255 4 Cl px Vector 27 Occ=0.000000D+00 E= 8.457712D-02 MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.207305 1 C pz 51 1.061118 2 Cl s 98 -1.062074 4 Cl s 52 0.697001 2 Cl px 99 -0.627433 4 Cl px 15 -0.557063 1 C px 101 -0.475787 4 Cl pz 53 -0.416430 2 Cl py 100 0.380704 4 Cl py 95 0.353167 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.252351D-02 MO Center= -1.8D-02, -6.8D-02, 7.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.364179 1 C s 51 -4.605907 2 Cl s 98 -4.605833 4 Cl s 15 3.011367 1 C px 17 1.680631 1 C pz 54 -1.467607 2 Cl pz 16 -1.223289 1 C py 10 -1.167708 1 C s 99 -1.126460 4 Cl px 101 0.691251 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.850689D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.331431 2 Cl py 100 -1.264898 4 Cl py 99 -0.686635 4 Cl px 52 0.557228 2 Cl px 49 -0.551439 2 Cl py 96 0.522949 4 Cl py 95 0.261989 4 Cl px 48 -0.206611 2 Cl px 51 0.170405 2 Cl s 98 -0.170284 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.070392D-01 MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.504696 2 Cl s 98 3.505015 4 Cl s 14 -2.973560 1 C s 15 -2.666217 1 C px 70 -2.648456 3 H s 10 -1.518786 1 C s 17 -1.199297 1 C pz 53 1.038278 2 Cl py 100 1.014267 4 Cl py 97 -0.686393 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.150698D-01 MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.190351 1 C s 10 1.381473 1 C s 15 -1.318002 1 C px 53 0.967550 2 Cl py 99 0.968956 4 Cl px 69 -0.955111 3 H s 16 -0.937215 1 C py 97 0.755419 4 Cl pz 54 0.742223 2 Cl pz 70 -0.688847 3 H s Vector 32 Occ=0.000000D+00 E= 1.174430D-01 MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.978936 1 C pz 51 3.500014 2 Cl s 98 -3.501342 4 Cl s 15 -1.837018 1 C px 99 1.654580 4 Cl px 54 -1.573856 2 Cl pz 16 0.944543 1 C py 52 -0.853404 2 Cl px 100 -0.743071 4 Cl py 97 0.676327 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.442759D-01 MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.704292 1 C s 70 -7.865408 3 H s 16 4.197715 1 C py 51 -2.773904 2 Cl s 98 -2.773492 4 Cl s 17 -1.784423 1 C pz 15 -1.704873 1 C px 53 -1.499669 2 Cl py 69 -1.425418 3 H s 101 1.395729 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.471365D-01 MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.518840 1 C pz 99 1.242326 4 Cl px 13 -1.115211 1 C pz 54 -0.986635 2 Cl pz 48 0.971695 2 Cl px 97 -0.942831 4 Cl pz 52 -0.861135 2 Cl px 15 -0.702365 1 C px 11 0.514993 1 C px 100 -0.470175 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.602009D-01 MO Center= -5.5D-02, -5.8D-02, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.616749 1 C s 51 -11.351190 2 Cl s 98 -11.350865 4 Cl s 15 4.005053 1 C px 101 3.844843 4 Cl pz 52 2.905017 2 Cl px 35 2.734647 2 Cl s 82 2.734690 4 Cl s 54 -2.412282 2 Cl pz 17 2.382185 1 C pz Vector 36 Occ=0.000000D+00 E= 1.922446D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.747124 2 Cl s 98 -13.749063 4 Cl s 17 8.001967 1 C pz 101 4.291697 4 Cl pz 52 -3.920776 2 Cl px 15 -3.693974 1 C px 35 -3.490280 2 Cl s 82 3.490633 4 Cl s 16 1.899526 1 C py 53 1.547214 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.047389D-01 MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.761178 3 H s 16 -3.400652 1 C py 10 -3.119601 1 C s 70 2.394369 3 H s 15 2.174355 1 C px 51 -2.170196 2 Cl s 98 -2.168605 4 Cl s 17 1.811066 1 C pz 11 1.049807 1 C px 12 -0.985085 1 C py Vector 38 Occ=0.000000D+00 E= 3.812645D-01 MO Center= 3.1D-02, -3.0D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.416925 1 C s 10 3.288740 1 C s 69 -2.294486 3 H s 51 -1.896381 2 Cl s 98 -1.896575 4 Cl s 35 1.867206 2 Cl s 82 1.867612 4 Cl s 6 -1.395978 1 C s 16 1.274545 1 C py 101 1.276124 4 Cl pz Vector 39 Occ=0.000000D+00 E= 4.010723D-01 MO Center= -7.7D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.981661 2 Cl s 82 -1.981238 4 Cl s 97 1.390711 4 Cl pz 101 -1.353640 4 Cl pz 54 -1.225999 2 Cl pz 48 -0.975222 2 Cl px 50 0.947915 2 Cl pz 51 -0.903467 2 Cl s 98 0.903054 4 Cl s 17 0.733692 1 C pz Vector 40 Occ=0.000000D+00 E= 4.171465D-01 MO Center= -8.6D-02, -1.8D-01, 3.9D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.504974 1 C s 14 -6.652464 1 C s 6 -3.948994 1 C s 24 -2.207611 1 C dxx 27 -2.112587 1 C dyy 70 2.044076 3 H s 29 -2.016898 1 C dzz 97 1.690762 4 Cl pz 11 1.361760 1 C px 51 1.268526 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.237695D-01 MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.638488 2 Cl py 112 -0.593841 4 Cl dyz 62 0.520610 2 Cl dxy 96 -0.500277 4 Cl py 28 0.470963 1 C dyz 53 -0.470983 2 Cl py 99 0.381762 4 Cl px 95 -0.375951 4 Cl px 100 0.334818 4 Cl py 110 -0.321219 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.507585D-01 MO Center= 7.5D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.402176 2 Cl s 82 2.401908 4 Cl s 51 -2.334644 2 Cl s 98 -2.334725 4 Cl s 16 -1.736258 1 C py 15 1.727315 1 C px 70 1.582846 3 H s 69 1.556636 3 H s 14 1.378953 1 C s 54 -1.300914 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.578109D-01 MO Center= 5.3D-01, 4.2D-02, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.821382 1 C s 51 -1.945959 2 Cl s 98 -1.945902 4 Cl s 10 1.477220 1 C s 48 1.355393 2 Cl px 95 1.286147 4 Cl px 15 1.032304 1 C px 99 -0.827606 4 Cl px 35 0.796010 2 Cl s 82 0.795806 4 Cl s Vector 44 Occ=0.000000D+00 E= 4.589855D-01 MO Center= 1.0D-02, 8.8D-02, -1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.766452 1 C s 35 -1.721105 2 Cl s 82 -1.721080 4 Cl s 97 1.367040 4 Cl pz 49 -1.073444 2 Cl py 50 -0.861228 2 Cl pz 101 -0.696624 4 Cl pz 48 0.646681 2 Cl px 34 0.584841 2 Cl s 81 0.584864 4 Cl s Vector 45 Occ=0.000000D+00 E= 4.623570D-01 MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.469045 2 Cl s 98 -2.470405 4 Cl s 50 1.463718 2 Cl pz 13 1.329469 1 C pz 97 1.121068 4 Cl pz 17 1.112336 1 C pz 95 -0.819546 4 Cl px 99 0.742128 4 Cl px 52 -0.720783 2 Cl px 11 -0.613851 1 C px Vector 46 Occ=0.000000D+00 E= 4.703454D-01 MO Center= -2.5D-01, 5.5D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.380848 1 C s 70 -3.338719 3 H s 69 -2.535685 3 H s 16 1.824098 1 C py 51 -1.358823 2 Cl s 98 -1.357627 4 Cl s 15 -1.063959 1 C px 17 -0.925202 1 C pz 10 -0.821924 1 C s 6 0.634758 1 C s Vector 47 Occ=0.000000D+00 E= 4.766598D-01 MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.783002 1 C pz 48 -1.581008 2 Cl px 97 1.487319 4 Cl pz 49 1.137224 2 Cl py 95 0.964350 4 Cl px 11 -0.823124 1 C px 96 -0.820024 4 Cl py 99 -0.786639 4 Cl px 100 0.664679 4 Cl py 52 0.638550 2 Cl px Vector 48 Occ=0.000000D+00 E= 4.887589D-01 MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.109337 2 Cl px 95 -0.958657 4 Cl px 96 -0.879113 4 Cl py 49 0.801662 2 Cl py 99 0.706820 4 Cl px 52 -0.652143 2 Cl px 53 -0.619113 2 Cl py 65 -0.596414 2 Cl dyz 100 0.590856 4 Cl py 109 0.480158 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122254D-01 MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.228408 1 C s 51 -3.825447 2 Cl s 98 -3.824995 4 Cl s 14 3.085059 1 C s 70 2.350113 3 H s 15 2.066120 1 C px 35 1.992117 2 Cl s 82 1.991484 4 Cl s 6 -1.490794 1 C s 16 -1.261758 1 C py Vector 50 Occ=0.000000D+00 E= 5.335397D-01 MO Center= 6.5D-02, -1.2D-03, 3.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.551999 2 Cl s 98 -5.553048 4 Cl s 35 -3.100810 2 Cl s 82 3.101052 4 Cl s 17 2.431706 1 C pz 101 1.502288 4 Cl pz 13 1.327432 1 C pz 34 1.269248 2 Cl s 81 -1.269365 4 Cl s 52 -1.250919 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.434546D-01 MO Center= -2.3D-01, -7.4D-03, -1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.716146 1 C s 12 -0.986808 1 C py 16 0.893131 1 C py 70 -0.880731 3 H s 68 0.777266 3 H s 10 -0.577636 1 C s 35 0.579726 2 Cl s 82 0.578557 4 Cl s 64 -0.451800 2 Cl dyy 112 0.401277 4 Cl dyz Vector 52 Occ=0.000000D+00 E= 5.442161D-01 MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.939713 2 Cl py 96 -0.899312 4 Cl py 51 0.872064 2 Cl s 98 -0.872958 4 Cl s 65 0.801025 2 Cl dyz 100 0.519268 4 Cl py 35 -0.486478 2 Cl s 82 0.487858 4 Cl s 52 -0.447656 2 Cl px 93 0.440549 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.607719D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.480734 1 C s 14 -7.721234 1 C s 35 -4.279576 2 Cl s 82 -4.279137 4 Cl s 51 4.163467 2 Cl s 98 4.163700 4 Cl s 69 -4.055707 3 H s 6 -2.590651 1 C s 11 -1.813350 1 C px 29 -1.638041 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.923648D-01 MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.664677 1 C s 69 -2.184835 3 H s 12 1.921336 1 C py 35 1.907171 2 Cl s 82 1.907189 4 Cl s 10 1.733559 1 C s 51 -1.515642 2 Cl s 98 -1.515406 4 Cl s 52 0.712203 2 Cl px 34 -0.695882 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.402814D-01 MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.867277 1 C s 35 8.605288 2 Cl s 82 8.602982 4 Cl s 10 -6.695815 1 C s 51 -5.615601 2 Cl s 98 -5.613853 4 Cl s 34 -2.880800 2 Cl s 81 -2.879973 4 Cl s 6 2.254147 1 C s 11 -2.245556 1 C px Vector 56 Occ=0.000000D+00 E= 6.464466D-01 MO Center= -3.3D-02, 2.0D-03, -1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.184325 2 Cl s 82 -9.187658 4 Cl s 51 -6.635894 2 Cl s 98 6.638188 4 Cl s 17 -3.465438 1 C pz 34 -3.225710 2 Cl s 81 3.226816 4 Cl s 13 2.302495 1 C pz 101 -2.220050 4 Cl pz 61 -1.882717 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.189861D-01 MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.532703 2 Cl s 82 -3.532666 4 Cl s 51 -2.997467 2 Cl s 98 2.997536 4 Cl s 17 -2.193784 1 C pz 13 2.010958 1 C pz 52 1.130094 2 Cl px 95 1.129246 4 Cl px 34 -1.028298 2 Cl s 48 -1.025614 2 Cl px Vector 58 Occ=0.000000D+00 E= 7.924568D-01 MO Center= -3.7D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.282212 1 C py 68 -2.117433 3 H s 70 1.574765 3 H s 16 -1.512339 1 C py 14 -1.232538 1 C s 10 1.194529 1 C s 112 0.990275 4 Cl dyz 13 -0.931312 1 C pz 35 0.889999 2 Cl s 82 0.890631 4 Cl s Vector 59 Occ=0.000000D+00 E= 8.315292D-01 MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.997366 2 Cl s 82 1.995727 4 Cl s 14 1.833855 1 C s 6 -1.751685 1 C s 10 1.475522 1 C s 68 1.422128 3 H s 11 1.138175 1 C px 27 -1.118360 1 C dyy 24 -0.952071 1 C dxx 34 -0.903429 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.907495D-01 MO Center= -1.4D-01, 4.2D-02, -7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.295622 2 Cl s 82 -4.294861 4 Cl s 34 -1.791916 2 Cl s 81 1.791709 4 Cl s 51 -1.535906 2 Cl s 98 1.535763 4 Cl s 111 1.394477 4 Cl dyy 64 -1.284051 2 Cl dyy 108 1.279042 4 Cl dxx 97 1.249347 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.277015D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.070513 1 C s 35 -4.855884 2 Cl s 82 -4.855794 4 Cl s 11 2.572472 1 C px 14 -2.158423 1 C s 34 1.499268 2 Cl s 81 1.499266 4 Cl s 51 1.399067 2 Cl s 98 1.398980 4 Cl s 97 1.280146 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.609050D-01 MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.106555 2 Cl s 82 -4.108363 4 Cl s 13 2.080281 1 C pz 34 -1.348149 2 Cl s 81 1.348716 4 Cl s 51 -1.202964 2 Cl s 98 1.203426 4 Cl s 48 -1.095151 2 Cl px 64 -1.057320 2 Cl dyy 97 1.009279 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.071856D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.263231 1 C s 35 -3.827873 2 Cl s 82 -3.828617 4 Cl s 14 -3.456098 1 C s 25 -2.093636 1 C dxy 68 -1.829904 3 H s 6 -1.409539 1 C s 34 1.233215 2 Cl s 81 1.233434 4 Cl s 24 -1.176693 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.167526D+00 MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.673903 1 C s 35 -4.659423 2 Cl s 82 -4.657621 4 Cl s 14 -3.883727 1 C s 27 -2.783204 1 C dyy 6 -2.074800 1 C s 11 1.914701 1 C px 51 1.867900 2 Cl s 98 1.867449 4 Cl s 12 -1.300552 1 C py Vector 65 Occ=0.000000D+00 E= 1.203009D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.974302 2 Cl s 82 -4.976183 4 Cl s 13 4.128358 1 C pz 11 -1.905532 1 C px 26 1.709532 1 C dxz 97 1.594468 4 Cl pz 48 -1.353722 2 Cl px 34 -1.286093 2 Cl s 81 1.286506 4 Cl s 28 1.060306 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.255202D+00 MO Center= -3.8D-01, 8.5D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.862112 1 C s 26 -2.540802 1 C dxz 68 2.096158 3 H s 35 -2.048111 2 Cl s 82 -2.046994 4 Cl s 24 -2.030829 1 C dxx 27 -1.833619 1 C dyy 6 -1.803253 1 C s 69 -1.531178 3 H s 28 1.384419 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.342744D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.021520 1 C dyz 26 -1.808191 1 C dxz 29 -1.799653 1 C dzz 25 -1.757905 1 C dxy 76 -1.269130 3 H pz 24 1.219524 1 C dxx 63 1.137170 2 Cl dxz 113 1.137953 4 Cl dzz 94 -1.039856 4 Cl pz 13 -0.910465 1 C pz Vector 68 Occ=0.000000D+00 E= 1.412270D+00 MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.372457 1 C s 68 4.223295 3 H s 6 -4.156697 1 C s 29 -3.600256 1 C dzz 24 -3.365508 1 C dxx 27 -3.277870 1 C dyy 25 2.112714 1 C dxy 75 -1.901193 3 H py 69 1.808021 3 H s 35 1.708504 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504131D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.077511 1 C s 68 -2.896800 3 H s 14 -2.768425 1 C s 29 -2.709854 1 C dzz 69 -2.540485 3 H s 24 -1.990975 1 C dxx 27 -1.597287 1 C dyy 11 -1.465683 1 C px 12 1.470630 1 C py 26 1.360944 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.754890D+00 MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.440397 2 Cl s 82 -11.440013 4 Cl s 51 -5.084874 2 Cl s 98 5.084968 4 Cl s 61 -3.584438 2 Cl dxx 64 -3.571709 2 Cl dyy 113 3.573687 4 Cl dzz 108 3.542968 4 Cl dxx 111 3.558257 4 Cl dyy 66 -3.519225 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.774591D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.121512 2 Cl s 82 11.122470 4 Cl s 14 7.091180 1 C s 10 -5.477187 1 C s 51 -4.412196 2 Cl s 98 -4.412792 4 Cl s 113 -3.653863 4 Cl dzz 61 -3.549777 2 Cl dxx 66 -3.545122 2 Cl dzz 64 -3.430271 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.258335D+00 MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.313143 2 Cl py 93 -1.273974 4 Cl py 43 1.240382 2 Cl py 90 1.202788 4 Cl py 49 0.725919 2 Cl py 96 0.718360 4 Cl py 92 -0.613621 4 Cl px 89 0.585357 4 Cl px 14 -0.544286 1 C s 45 -0.537139 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.270929D+00 MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.437789 4 Cl px 89 1.340680 4 Cl px 47 1.086878 2 Cl pz 44 -0.960131 2 Cl pz 95 0.923371 4 Cl px 42 -0.828518 2 Cl px 45 0.817344 2 Cl px 48 -0.633427 2 Cl px 50 -0.622824 2 Cl pz 46 0.604576 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308683D+00 MO Center= 2.3D-01, -4.3D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.453905 4 Cl py 90 -1.306964 4 Cl py 46 -1.162513 2 Cl py 43 1.082252 2 Cl py 47 0.922215 2 Cl pz 96 -0.828671 4 Cl py 44 -0.773086 2 Cl pz 49 0.691756 2 Cl py 84 0.510454 4 Cl py 50 -0.500813 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.321801D+00 MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.248752 4 Cl px 89 -1.131790 4 Cl px 47 1.083624 2 Cl pz 44 -1.027547 2 Cl pz 68 0.887666 3 H s 45 0.792709 2 Cl px 95 -0.696936 4 Cl px 50 -0.669017 2 Cl pz 42 -0.662727 2 Cl px 93 -0.615146 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365794D+00 MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.259703 4 Cl pz 45 -1.054188 2 Cl px 91 -1.049124 4 Cl pz 42 0.886416 2 Cl px 97 -0.652129 4 Cl pz 46 0.611913 2 Cl py 57 -0.582591 2 Cl dxz 13 0.570847 1 C pz 43 -0.518233 2 Cl py 48 0.514259 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.383047D+00 MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.852612 1 C s 68 1.215277 3 H s 103 0.869263 4 Cl dxy 45 0.753743 2 Cl px 94 0.705136 4 Cl pz 56 0.638530 2 Cl dxy 42 -0.628029 2 Cl px 69 -0.594976 3 H s 91 -0.589862 4 Cl pz 109 -0.559745 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398996D+00 MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.923350 2 Cl dyz 103 0.657397 4 Cl dxy 65 -0.624912 2 Cl dyz 105 -0.594383 4 Cl dyy 68 0.534844 3 H s 102 0.528362 4 Cl dxx 109 -0.433240 4 Cl dxy 111 0.424783 4 Cl dyy 57 0.415851 2 Cl dxz 58 -0.399707 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.402615D+00 MO Center= 7.2D-02, -3.5D-02, 4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.152846 2 Cl dyz 103 -0.951690 4 Cl dxy 65 -0.732291 2 Cl dyz 109 0.619585 4 Cl dxy 105 0.429456 4 Cl dyy 56 0.400498 2 Cl dxy 93 -0.400827 4 Cl py 102 -0.402088 4 Cl dxx 46 0.395464 2 Cl py 57 0.386579 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.413001D+00 MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.809189 2 Cl s 98 -0.809091 4 Cl s 94 -0.801332 4 Cl pz 17 0.701203 1 C pz 103 -0.702152 4 Cl dxy 47 -0.643276 2 Cl pz 57 -0.639002 2 Cl dxz 63 0.561336 2 Cl dxz 91 0.559389 4 Cl pz 56 0.540269 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.461384D+00 MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.442869 1 C s 35 -0.993759 2 Cl s 82 -0.993635 4 Cl s 57 -0.907339 2 Cl dxz 94 -0.871731 4 Cl pz 68 -0.853785 3 H s 70 0.704422 3 H s 103 0.689629 4 Cl dxy 45 -0.675469 2 Cl px 91 0.654373 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.494279D+00 MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.156302 4 Cl dyz 112 -1.042514 4 Cl dyz 56 -0.883502 2 Cl dxy 62 0.768078 2 Cl dxy 28 -0.721032 1 C dyz 104 0.610724 4 Cl dxz 110 -0.500547 4 Cl dxz 59 0.470701 2 Cl dyz 55 -0.467866 2 Cl dxx 61 0.459471 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.532063D+00 MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.039651 4 Cl dyz 112 -0.892042 4 Cl dyz 104 0.871904 4 Cl dxz 110 -0.820870 4 Cl dxz 59 -0.806843 2 Cl dyz 65 0.694857 2 Cl dyz 10 -0.631697 1 C s 12 -0.543797 1 C py 61 -0.536290 2 Cl dxx 55 0.532973 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.547079D+00 MO Center= 8.8D-02, -3.2D-02, 4.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.734993 3 H s 10 1.698768 1 C s 35 -1.650653 2 Cl s 82 -1.651191 4 Cl s 66 0.929737 2 Cl dzz 56 -0.778713 2 Cl dxy 6 -0.716623 1 C s 104 0.712322 4 Cl dxz 108 0.702235 4 Cl dxx 110 -0.692639 4 Cl dxz Vector 85 Occ=0.000000D+00 E= 2.571410D+00 MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.038550 4 Cl dxz 110 -0.869169 4 Cl dxz 60 0.689892 2 Cl dzz 35 -0.677269 2 Cl s 63 0.679602 2 Cl dxz 82 0.677048 4 Cl s 57 -0.661228 2 Cl dxz 106 -0.654626 4 Cl dyz 112 0.618665 4 Cl dyz 64 0.552040 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.737502D+00 MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.724746 2 Cl s 82 -4.725137 4 Cl s 13 2.344071 1 C pz 111 1.278820 4 Cl dyy 34 -1.213466 2 Cl s 81 1.213632 4 Cl s 108 1.202863 4 Cl dxx 94 1.158571 4 Cl pz 11 -1.081893 1 C px 64 -1.077470 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.765402D+00 MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.220870 3 H s 12 -1.592276 1 C py 35 -1.213050 2 Cl s 82 -1.209983 4 Cl s 67 -1.139889 3 H s 70 -1.064445 3 H s 16 0.981199 1 C py 6 -0.903036 1 C s 7 0.905940 1 C px 11 0.902274 1 C px Vector 88 Occ=0.000000D+00 E= 2.782431D+00 MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.796779 1 C s 35 -2.664632 2 Cl s 82 -2.665311 4 Cl s 11 1.499453 1 C px 68 1.265310 3 H s 8 -1.114391 1 C py 14 -1.033128 1 C s 63 0.853461 2 Cl dxz 51 0.790207 2 Cl s 98 0.790348 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.020867D+00 MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.659472 3 H s 35 2.270642 2 Cl s 82 2.270974 4 Cl s 10 -2.151867 1 C s 94 -1.987044 4 Cl pz 29 -1.929776 1 C dzz 6 -1.564834 1 C s 45 -1.557071 2 Cl px 14 1.150143 1 C s 91 1.019152 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.259508D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.278485 3 H s 10 -2.353748 1 C s 25 1.714340 1 C dxy 14 1.619878 1 C s 35 1.426411 2 Cl s 82 1.427080 4 Cl s 19 -1.160644 1 C dxy 26 -1.037258 1 C dxz 28 1.035026 1 C dyz 7 0.848043 1 C px Vector 91 Occ=0.000000D+00 E= 3.277567D+00 MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.004665 1 C pz 94 1.670867 4 Cl pz 26 1.387389 1 C dxz 45 -1.319851 2 Cl px 13 1.234495 1 C pz 5 -1.148145 1 C pz 29 1.077449 1 C dzz 113 -1.063536 4 Cl dzz 7 -0.925251 1 C px 63 -0.908189 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.330575D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.158252 3 H s 27 -1.214486 1 C dyy 6 -1.154303 1 C s 11 1.122947 1 C px 10 1.060864 1 C s 35 -0.976591 2 Cl s 82 -0.976578 4 Cl s 20 -0.799060 1 C dxz 18 -0.768391 1 C dxx 29 -0.756346 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.357498D+00 MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.488589 1 C dyz 28 -1.166223 1 C dyz 20 0.908214 1 C dxz 35 -0.848326 2 Cl s 82 0.848594 4 Cl s 26 -0.688602 1 C dxz 13 -0.481676 1 C pz 19 -0.451777 1 C dxy 18 -0.438279 1 C dxx 25 0.362214 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.475480D+00 MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.386861 3 H s 8 -2.029358 1 C py 6 -1.964274 1 C s 7 1.956074 1 C px 10 1.920011 1 C s 27 -1.545171 1 C dyy 26 -1.475535 1 C dxz 9 1.385278 1 C pz 28 1.330782 1 C dyz 75 -1.291539 3 H py Vector 95 Occ=0.000000D+00 E= 3.496312D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.647550 2 Cl s 82 -1.649062 4 Cl s 20 -0.957316 1 C dxz 113 0.909550 4 Cl dzz 34 0.897657 2 Cl s 81 -0.898353 4 Cl s 9 -0.843128 1 C pz 23 -0.776578 1 C dzz 51 -0.776223 2 Cl s 98 0.776823 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513783D+00 MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.519523 1 C s 6 -1.535895 1 C s 35 -1.543098 2 Cl s 82 -1.541795 4 Cl s 113 1.256817 4 Cl dzz 24 -1.239031 1 C dxx 27 -1.137172 1 C dyy 68 1.116286 3 H s 94 -1.021224 4 Cl pz 20 0.911546 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.964877D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.834712 3 H px 72 0.808658 3 H py 74 -0.700283 3 H px 14 0.662604 1 C s 75 -0.658917 3 H py 10 0.438183 1 C s 24 -0.394244 1 C dxx 21 -0.384646 1 C dyy 51 -0.384132 2 Cl s 98 -0.384241 4 Cl s Vector 98 Occ=0.000000D+00 E= 4.022823D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.147794 2 Cl s 81 1.148178 4 Cl s 13 1.132401 1 C pz 73 1.068786 3 H pz 76 -1.050272 3 H pz 28 0.664301 1 C dyz 22 -0.542362 1 C dyz 11 -0.522784 1 C px 71 -0.493520 3 H px 74 0.484964 3 H px Vector 99 Occ=0.000000D+00 E= 4.494092D+00 MO Center= 6.4D-02, -1.0D-02, 3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.491853 2 Cl s 82 7.491118 4 Cl s 34 4.823638 2 Cl s 81 4.823020 4 Cl s 14 3.699345 1 C s 113 -3.106590 4 Cl dzz 61 -3.026992 2 Cl dxx 66 -3.029095 2 Cl dzz 108 -2.949154 4 Cl dxx 64 -2.929025 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.575184D+00 MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.194584 2 Cl s 82 -8.195447 4 Cl s 34 4.704357 2 Cl s 81 -4.704736 4 Cl s 108 3.094563 4 Cl dxx 111 3.102347 4 Cl dyy 64 -3.074873 2 Cl dyy 66 -3.028608 2 Cl dzz 61 -2.961163 2 Cl dxx 51 -2.858373 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.759103D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.999677 2 Cl s 82 2.000142 4 Cl s 10 -1.757684 1 C s 34 1.282984 2 Cl s 81 1.283167 4 Cl s 69 1.207677 3 H s 19 -0.984569 1 C dxy 72 0.836456 3 H py 111 -0.767152 4 Cl dyy 22 -0.744862 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.640549D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.675032 1 C s 10 6.561058 1 C s 18 -3.208139 1 C dxx 21 -3.204078 1 C dyy 23 -3.210507 1 C dzz 24 -2.486922 1 C dxx 27 -2.488371 1 C dyy 29 -2.494948 1 C dzz 2 -1.847723 1 C s 14 -1.638995 1 C s Vector 103 Occ=0.000000D+00 E= 1.433755D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.407161 2 Cl s 81 3.407320 4 Cl s 35 3.347834 2 Cl s 82 3.348097 4 Cl s 32 -2.229282 2 Cl s 79 -2.229398 4 Cl s 55 -1.805376 2 Cl dxx 58 -1.804878 2 Cl dyy 60 -1.803918 2 Cl dzz 102 -1.803519 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437120D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533602 2 Cl s 82 -3.533496 4 Cl s 34 3.395960 2 Cl s 81 -3.395777 4 Cl s 32 -2.230981 2 Cl s 79 2.230866 4 Cl s 55 -1.824162 2 Cl dxx 58 -1.819289 2 Cl dyy 60 -1.820722 2 Cl dzz 107 1.827528 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589924D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.255849 2 Cl py 37 2.232457 2 Cl py 87 2.229507 4 Cl py 84 2.206369 4 Cl py 43 -1.582575 2 Cl py 90 -1.563908 4 Cl py 86 0.959920 4 Cl px 83 0.949939 4 Cl px 39 0.909207 2 Cl px 36 0.899716 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.592132D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.361259 4 Cl px 83 2.337244 4 Cl px 89 -1.659299 4 Cl px 41 -1.619312 2 Cl pz 38 -1.602823 2 Cl pz 39 -1.524704 2 Cl px 36 -1.509226 2 Cl px 44 1.138136 2 Cl pz 42 1.071142 2 Cl px 40 -0.988691 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599832D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.372336 4 Cl py 84 2.349982 4 Cl py 40 -2.013005 2 Cl py 37 -1.993964 2 Cl py 90 -1.678640 4 Cl py 43 1.422641 2 Cl py 41 1.369212 2 Cl pz 38 1.356422 2 Cl pz 44 -0.971291 2 Cl pz 93 0.903373 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610971D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.247793 4 Cl px 83 2.229061 4 Cl px 41 1.935351 2 Cl pz 38 1.919097 2 Cl pz 89 -1.605446 4 Cl px 39 1.401632 2 Cl px 36 1.390107 2 Cl px 44 -1.379504 2 Cl pz 42 -1.004499 2 Cl px 87 -0.960626 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678058D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477603 4 Cl pz 88 2.481628 4 Cl pz 36 -1.935072 2 Cl px 39 -1.938175 2 Cl px 91 -1.888532 4 Cl pz 42 1.474981 2 Cl px 94 1.322531 4 Cl pz 38 1.225841 2 Cl pz 41 1.227846 2 Cl pz 45 -1.028781 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750176D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536506 4 Cl pz 88 2.525623 4 Cl pz 91 -2.009421 4 Cl pz 36 1.855301 2 Cl px 39 1.847272 2 Cl px 38 -1.555292 2 Cl pz 41 -1.548771 2 Cl pz 94 1.555975 4 Cl pz 42 -1.471442 2 Cl px 44 1.229224 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404270D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.729492 1 C s 6 5.358655 1 C s 2 -4.391890 1 C s 29 -2.784974 1 C dzz 24 -2.715474 1 C dxx 27 -2.671695 1 C dyy 18 -2.642537 1 C dxx 23 -2.649510 1 C dzz 21 -2.635140 1 C dyy 1 2.513410 1 C s Vector 112 Occ=0.000000D+00 E= 2.213433D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398923 2 Cl s 78 1.398999 4 Cl s 32 -1.246606 2 Cl s 79 -1.246674 4 Cl s 30 -1.099747 2 Cl s 77 -1.099807 4 Cl s 34 0.775638 2 Cl s 35 0.772426 2 Cl s 81 0.775676 4 Cl s 82 0.772488 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213710D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399222 2 Cl s 78 -1.399146 4 Cl s 32 -1.247919 2 Cl s 79 1.247852 4 Cl s 30 -1.099853 2 Cl s 77 1.099794 4 Cl s 35 0.806946 2 Cl s 82 -0.806919 4 Cl s 34 0.771454 2 Cl s 81 -0.771410 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 0.997 0.997 0.987 0.987 0.980 0.980 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.948 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.983 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.959 0.960 0.955 0.845 0.870 0.994 0.995 0.998 0.986 0.984 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 51 overlap 0.994 0.964 0.876 0.862 0.992 0.949 0.992 0.998 0.988 0.936 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.996 0.996 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.995 1.000 0.768 1.000 0.769 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) center of mass -------------- x = 0.03450753 y = -0.02372568 z = 0.02158374 moments of inertia (a.u.) ------------------ 460.570166496110 57.357094500594 181.064827434085 57.357094500594 546.745989151125 -94.103114819491 181.064827434085 -94.103114819491 144.858855587638 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 -0.223697 0.354348 -0.600065 0.022021 1 0 1 0 0.259031 0.124563 0.142397 -0.007930 1 0 0 1 -0.164693 0.133670 -0.311102 0.012740 2 2 0 0 -22.802345 -42.505805 -39.456913 59.160372 2 1 1 0 -0.945500 14.404870 14.696296 -30.046665 2 1 0 1 0.394625 43.291605 43.227481 -86.124461 2 0 2 0 -23.249569 -20.310022 -18.797807 15.858260 2 0 1 1 -0.417858 -22.642759 -22.145952 44.370853 2 0 0 2 -22.889144 -118.312028 -115.421745 210.844630 Line search: step= 1.00 grad=-2.0D-06 hess= 4.4D-07 energy= -959.031004 mode=accept new step= 1.00 predicted energy= -959.031004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.59220526 0.18997110 -0.31850179 2 Cl 17.0000 0.74192330 -0.36984403 -1.22207487 3 H 1.0000 -1.22779669 0.92244371 -0.78595226 4 Cl 17.0000 -0.46000088 0.24828718 1.38111631 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 125.8847126345 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0220205014 -0.0079298029 0.0127395638 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 68.3 Time prior to 1st pass: 68.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.0310040300 -1.08D+03 3.36D-06 7.03D-08 70.7 2.69D-06 5.26D-08 d= 0,ls=0.0,diis 2 -959.0310040200 9.97D-09 1.48D-06 9.10D-08 73.0 1.38D-06 8.79D-08 Total DFT energy = -959.031004020020 One electron energy = -1572.465008308193 Coulomb energy = 549.747297224272 Exchange-Corr. energy = -62.198005570621 Nuclear repulsion energy = 125.884712634522 Numeric. integr. density = 40.999999411362 Total iterative time = 4.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027040D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 4.9D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653902 4 Cl s 77 0.411395 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027040D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 4.9D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653902 2 Cl s 30 0.411395 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.066690D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566541 1 C s 2 0.453591 1 C s 10 0.048165 1 C s 6 0.029060 1 C s Vector 4 Occ=1.000000D+00 E=-9.845288D+00 MO Center= -3.5D-01, 1.9D-01, 1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.587393 4 Cl s 79 0.475383 4 Cl s 78 -0.312400 4 Cl s 33 -0.184891 2 Cl s 32 -0.149610 2 Cl s 77 -0.116343 4 Cl s 31 0.098320 2 Cl s 30 0.036616 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845277D+00 MO Center= 6.3D-01, -3.1D-01, -9.9D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.587378 2 Cl s 32 0.475388 2 Cl s 31 -0.312401 2 Cl s 80 0.184843 4 Cl s 79 0.149625 4 Cl s 30 -0.116343 2 Cl s 78 -0.098323 4 Cl s 77 -0.036617 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.569973D+00 MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.214082 4 Cl pz 88 0.329107 4 Cl pz 84 0.166483 4 Cl py 83 0.153736 4 Cl px 36 -0.071509 2 Cl px 38 0.045658 2 Cl pz 91 0.045461 4 Cl pz 87 0.045128 4 Cl py 86 0.041672 4 Cl px Vector 7 Occ=1.000000D+00 E=-7.569964D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.013911 2 Cl px 38 -0.649012 2 Cl pz 37 -0.275903 2 Cl py 39 0.274845 2 Cl px 41 -0.175933 2 Cl pz 85 0.085619 4 Cl pz 40 -0.074793 2 Cl py 42 0.037833 2 Cl px Vector 8 Occ=1.000000D+00 E=-7.565441D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.009892 4 Cl py 83 0.681529 4 Cl px 87 0.273664 4 Cl py 85 -0.224450 4 Cl pz 86 0.184683 4 Cl px 88 -0.060825 4 Cl pz 90 0.036304 4 Cl py Vector 9 Occ=1.000000D+00 E=-7.565432D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.121859 2 Cl py 36 0.463819 2 Cl px 40 0.304006 2 Cl py 38 0.247073 2 Cl pz 39 0.125685 2 Cl px 41 0.066954 2 Cl pz 43 0.040430 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563408D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.023106 4 Cl px 84 -0.697983 4 Cl py 86 0.277212 4 Cl px 87 -0.189120 4 Cl py 89 0.036815 4 Cl px 85 -0.033855 4 Cl pz 90 -0.025098 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563399D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.024720 2 Cl pz 36 0.534367 2 Cl px 37 -0.446625 2 Cl py 41 0.277650 2 Cl pz 39 0.144787 2 Cl px 40 -0.121013 2 Cl py 44 0.036858 2 Cl pz Vector 12 Occ=1.000000D+00 E=-1.031466D+00 MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.391675 2 Cl s 81 0.391773 4 Cl s 6 0.289946 1 C s 33 -0.228120 2 Cl s 80 -0.228177 4 Cl s 35 0.126556 2 Cl s 82 0.126593 4 Cl s 32 -0.117692 2 Cl s 79 -0.117721 4 Cl s 2 -0.104382 1 C s Vector 13 Occ=1.000000D+00 E=-9.515674D-01 MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481587 2 Cl s 81 -0.481506 4 Cl s 33 -0.279327 2 Cl s 80 0.279279 4 Cl s 35 0.174866 2 Cl s 82 -0.174837 4 Cl s 32 -0.144182 2 Cl s 79 0.144157 4 Cl s 9 -0.095718 1 C pz 51 0.081522 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.350395D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.420820 1 C s 34 -0.274453 2 Cl s 81 -0.274457 4 Cl s 35 -0.170342 2 Cl s 82 -0.170342 4 Cl s 10 0.163363 1 C s 33 0.161902 2 Cl s 80 0.161903 4 Cl s 2 -0.134405 1 C s 68 0.129674 3 H s Vector 15 Occ=1.000000D+00 E=-5.686214D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219324 2 Cl pz 94 -0.200555 4 Cl pz 68 -0.191649 3 H s 7 0.173385 1 C px 8 -0.167633 1 C py 38 -0.141853 2 Cl pz 85 0.129459 4 Cl pz 67 -0.125965 3 H s 9 0.119910 1 C pz 3 0.113111 1 C px Vector 16 Occ=1.000000D+00 E=-5.368122D-01 MO Center= 1.3D-02, -1.1D-02, 8.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.307557 4 Cl pz 45 0.289041 2 Cl px 9 0.230776 1 C pz 85 0.199212 4 Cl pz 36 -0.185243 2 Cl px 35 0.146676 2 Cl s 82 -0.146639 4 Cl s 91 -0.147199 4 Cl pz 5 0.138227 1 C pz 42 0.136638 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.946326D-01 MO Center= -1.6D-01, -3.0D-04, -7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266599 2 Cl py 93 0.229941 4 Cl py 92 0.198884 4 Cl px 8 0.190538 1 C py 37 -0.163171 2 Cl py 7 0.159013 1 C px 84 -0.140876 4 Cl py 12 0.129051 1 C py 11 0.128304 1 C px 49 0.128737 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.154490D-01 MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385129 2 Cl py 93 -0.383450 4 Cl py 96 -0.235859 4 Cl py 37 -0.234485 2 Cl py 49 0.235419 2 Cl py 84 0.233343 4 Cl py 43 0.178507 2 Cl py 90 -0.177659 4 Cl py 92 -0.152889 4 Cl px 45 0.149692 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.054904D-01 MO Center= 3.3D-02, -4.8D-03, 1.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296631 4 Cl px 45 0.239302 2 Cl px 47 0.233447 2 Cl pz 93 -0.216054 4 Cl py 95 0.191631 4 Cl px 46 -0.186675 2 Cl py 83 -0.182537 4 Cl px 50 0.161837 2 Cl pz 36 -0.148850 2 Cl px 38 -0.142073 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.934763D-01 MO Center= 9.1D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398625 2 Cl pz 92 -0.374296 4 Cl px 50 0.256878 2 Cl pz 95 -0.246982 4 Cl px 38 -0.244029 2 Cl pz 83 0.224421 4 Cl px 44 0.185875 2 Cl pz 89 -0.170421 4 Cl px 93 0.153612 4 Cl py 45 0.135122 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.791338D-01 MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336563 1 C py 8 0.303451 1 C py 93 -0.242327 4 Cl py 46 -0.230309 2 Cl py 11 0.224205 1 C px 96 -0.208455 4 Cl py 49 -0.204168 2 Cl py 4 0.199745 1 C py 7 0.198646 1 C px 45 -0.177733 2 Cl px Vector 22 Occ=0.000000D+00 E= 1.281091D-03 MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.718858 3 H s 14 -2.062313 1 C s 16 -0.993384 1 C py 15 0.847472 1 C px 17 0.627412 1 C pz 51 -0.477745 2 Cl s 98 -0.478150 4 Cl s 10 -0.375351 1 C s 35 0.223769 2 Cl s 82 0.223811 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.948702D-02 MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.107280 1 C s 51 -3.677158 2 Cl s 98 -3.677531 4 Cl s 15 1.843300 1 C px 101 1.717246 4 Cl pz 52 1.187139 2 Cl px 54 -1.160779 2 Cl pz 17 1.028240 1 C pz 16 -0.745754 1 C py 70 0.625812 3 H s Vector 24 Occ=0.000000D+00 E= 3.466108D-02 MO Center= 7.0D-02, 3.4D-03, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.443311 2 Cl s 98 -4.443829 4 Cl s 17 3.204201 1 C pz 101 2.087399 4 Cl pz 52 -1.722913 2 Cl px 15 -1.479378 1 C px 54 1.000733 2 Cl pz 16 0.760865 1 C py 53 0.690364 2 Cl py 35 -0.463192 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.569782D-02 MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.046726 1 C s 10 -2.574303 1 C s 70 -1.819597 3 H s 51 -1.573955 2 Cl s 98 -1.573196 4 Cl s 101 0.910226 4 Cl pz 52 0.845011 2 Cl px 97 -0.598166 4 Cl pz 48 -0.524559 2 Cl px 53 -0.524697 2 Cl py Vector 26 Occ=0.000000D+00 E= 6.461481D-02 MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.216741 1 C s 51 -1.701628 2 Cl s 98 -1.701608 4 Cl s 15 1.150556 1 C px 52 0.561309 2 Cl px 17 0.491591 1 C pz 100 0.476948 4 Cl py 101 0.411572 4 Cl pz 53 0.327277 2 Cl py 49 -0.318199 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.284790D-02 MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.376158 1 C pz 51 1.328762 2 Cl s 98 -1.329773 4 Cl s 15 -0.634946 1 C px 99 -0.598879 4 Cl px 52 0.551676 2 Cl px 54 0.399053 2 Cl pz 100 0.360166 4 Cl py 53 -0.335843 2 Cl py 95 0.333604 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.271306D-02 MO Center= 7.0D-02, -2.0D-01, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.470415 1 C s 51 -4.639870 2 Cl s 98 -4.639714 4 Cl s 15 3.466445 1 C px 17 1.904696 1 C pz 54 -1.546873 2 Cl pz 10 -1.496728 1 C s 99 -1.314861 4 Cl px 16 -1.282191 1 C py 101 0.706948 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.796437D-02 MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.340965 2 Cl py 100 -1.298796 4 Cl py 99 -0.645777 4 Cl px 49 -0.569259 2 Cl py 52 0.563271 2 Cl px 96 0.545305 4 Cl py 95 0.255309 4 Cl px 48 -0.208609 2 Cl px 101 0.123606 4 Cl pz 51 0.086443 2 Cl s Vector 30 Occ=0.000000D+00 E= 1.016532D-01 MO Center= -8.2D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.575883 2 Cl s 98 2.576304 4 Cl s 70 -2.065323 3 H s 14 -2.023489 1 C s 15 -2.028797 1 C px 10 -1.492419 1 C s 100 1.239546 4 Cl py 53 1.161249 2 Cl py 17 -0.770531 1 C pz 16 -0.700808 1 C py Vector 31 Occ=0.000000D+00 E= 1.115119D-01 MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.085792 1 C py 14 1.928557 1 C s 51 -1.547727 2 Cl s 98 -1.545272 4 Cl s 53 1.181240 2 Cl py 100 0.971526 4 Cl py 70 0.876235 3 H s 99 0.774157 4 Cl px 10 0.706094 1 C s 97 0.684249 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.123207D-01 MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.262138 1 C pz 51 2.996484 2 Cl s 98 -2.999099 4 Cl s 15 -1.505781 1 C px 54 -1.299741 2 Cl pz 99 1.191063 4 Cl px 97 0.887725 4 Cl pz 16 0.773407 1 C py 48 -0.636210 2 Cl px 13 0.632298 1 C pz Vector 33 Occ=0.000000D+00 E= 1.380351D-01 MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.314234 1 C pz 51 2.432783 2 Cl s 98 -2.429863 4 Cl s 99 1.813585 4 Cl px 15 -1.531376 1 C px 52 -1.528858 2 Cl px 54 -1.219478 2 Cl pz 13 -0.937495 1 C pz 48 0.849012 2 Cl px 16 0.787920 1 C py Vector 34 Occ=0.000000D+00 E= 1.439944D-01 MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.710681 3 H s 14 -4.312608 1 C s 16 -4.243098 1 C py 15 3.522736 1 C px 51 -2.864713 2 Cl s 98 -2.865969 4 Cl s 17 2.635082 1 C pz 10 1.332568 1 C s 35 1.147824 2 Cl s 82 1.148087 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.575651D-01 MO Center= -4.4D-02, -2.4D-02, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.738976 1 C s 51 -11.472708 2 Cl s 98 -11.472997 4 Cl s 101 4.029487 4 Cl pz 52 3.049820 2 Cl px 15 2.702634 1 C px 35 2.638970 2 Cl s 82 2.639069 4 Cl s 70 -2.265968 3 H s 54 -2.187039 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.917335D-01 MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.516506 2 Cl s 98 -13.518723 4 Cl s 17 7.681308 1 C pz 101 4.216653 4 Cl pz 52 -3.778474 2 Cl px 15 -3.545355 1 C px 35 -3.395763 2 Cl s 82 3.396140 4 Cl s 16 1.822646 1 C py 54 1.570380 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.957256D-01 MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.749323 3 H s 16 -3.464255 1 C py 70 2.876828 3 H s 10 -2.837764 1 C s 15 2.283158 1 C px 17 1.874494 1 C pz 51 -1.842389 2 Cl s 98 -1.835356 4 Cl s 14 -1.734811 1 C s 12 -0.972157 1 C py Vector 38 Occ=0.000000D+00 E= 3.784308D-01 MO Center= 4.7D-02, -9.2D-03, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.101920 1 C s 10 3.256178 1 C s 69 -2.113165 3 H s 51 -1.878660 2 Cl s 98 -1.878870 4 Cl s 35 1.813028 2 Cl s 82 1.813418 4 Cl s 6 -1.387838 1 C s 101 1.239298 4 Cl pz 52 1.096302 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.983802D-01 MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.851143 2 Cl s 82 -1.850774 4 Cl s 97 1.272102 4 Cl pz 101 -1.272108 4 Cl pz 54 -1.140562 2 Cl pz 48 -0.938601 2 Cl px 51 -0.899328 2 Cl s 98 0.898929 4 Cl s 50 0.856500 2 Cl pz 52 0.727530 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.126414D-01 MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.617600 2 Cl py 35 0.602941 2 Cl s 82 -0.602421 4 Cl s 97 0.558272 4 Cl pz 112 -0.541486 4 Cl dyz 54 -0.503439 2 Cl pz 101 -0.497256 4 Cl pz 62 0.488538 2 Cl dxy 53 -0.467515 2 Cl py 28 0.462202 1 C dyz Vector 41 Occ=0.000000D+00 E= 4.144668D-01 MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.834614 1 C s 14 -6.534606 1 C s 6 -3.762799 1 C s 24 -2.117860 1 C dxx 27 -1.959330 1 C dyy 70 1.959552 3 H s 29 -1.933760 1 C dzz 97 1.517695 4 Cl pz 11 1.298456 1 C px 51 1.296365 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.474445D-01 MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.269863 3 H s 69 -2.198247 3 H s 16 2.176629 1 C py 35 -2.071811 2 Cl s 82 -2.071574 4 Cl s 15 -1.732821 1 C px 51 1.644825 2 Cl s 98 1.644898 4 Cl s 17 -1.317133 1 C pz 100 -1.152583 4 Cl py Vector 43 Occ=0.000000D+00 E= 4.533203D-01 MO Center= 6.3D-02, -8.6D-03, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.165189 1 C s 97 1.514756 4 Cl pz 48 1.215350 2 Cl px 51 -1.078668 2 Cl s 98 -1.078666 4 Cl s 15 1.063391 1 C px 35 -0.999156 2 Cl s 82 -0.999147 4 Cl s 70 0.972480 3 H s 49 -0.734042 2 Cl py Vector 44 Occ=0.000000D+00 E= 4.565151D-01 MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.702788 2 Cl s 82 1.702551 4 Cl s 51 -1.613193 2 Cl s 98 -1.613279 4 Cl s 14 1.425124 1 C s 95 1.271458 4 Cl px 15 1.001537 1 C px 49 1.003533 2 Cl py 50 0.847794 2 Cl pz 54 -0.845263 2 Cl pz Vector 45 Occ=0.000000D+00 E= 4.606398D-01 MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.420987 2 Cl s 98 -2.424447 4 Cl s 13 1.543331 1 C pz 50 1.442040 2 Cl pz 97 1.330796 4 Cl pz 17 1.023991 1 C pz 11 -0.712712 1 C px 95 -0.654381 4 Cl px 48 -0.624662 2 Cl px 99 0.612668 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.633631D-01 MO Center= 6.4D-02, -7.3D-02, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.099699 1 C s 70 -2.839445 3 H s 51 -2.278354 2 Cl s 69 -2.276415 3 H s 98 -2.275297 4 Cl s 16 1.500405 1 C py 35 1.081181 2 Cl s 82 1.080330 4 Cl s 95 0.724557 4 Cl px 48 0.694874 2 Cl px Vector 47 Occ=0.000000D+00 E= 4.748107D-01 MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.647014 1 C pz 48 -1.558784 2 Cl px 97 1.373632 4 Cl pz 49 1.115861 2 Cl py 95 1.066471 4 Cl px 99 -0.873932 4 Cl px 96 -0.862686 4 Cl py 11 -0.760302 1 C px 52 0.729203 2 Cl px 100 0.693562 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.853484D-01 MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.102579 2 Cl px 95 -0.996084 4 Cl px 96 -0.889792 4 Cl py 49 0.835108 2 Cl py 99 0.739434 4 Cl px 52 -0.657644 2 Cl px 53 -0.630892 2 Cl py 65 -0.586233 2 Cl dyz 100 0.588661 4 Cl py 13 -0.444598 1 C pz Vector 49 Occ=0.000000D+00 E= 5.089205D-01 MO Center= -3.2D-01, 8.3D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.870574 2 Cl s 98 -3.870097 4 Cl s 10 3.833952 1 C s 14 3.361749 1 C s 70 2.148826 3 H s 35 2.114294 2 Cl s 82 2.113660 4 Cl s 15 2.074143 1 C px 6 -1.450978 1 C s 17 1.216538 1 C pz Vector 50 Occ=0.000000D+00 E= 5.156339D-01 MO Center= -2.7D-01, -6.9D-02, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125528 1 C py 12 -0.834009 1 C py 51 0.776929 2 Cl s 98 0.777404 4 Cl s 11 -0.634913 1 C px 70 -0.553868 3 H s 69 -0.507912 3 H s 68 0.502658 3 H s 14 -0.491316 1 C s 7 0.433575 1 C px Vector 51 Occ=0.000000D+00 E= 5.310408D-01 MO Center= 7.0D-02, 2.4D-02, 2.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.395410 2 Cl s 98 -5.396455 4 Cl s 35 -2.922338 2 Cl s 82 2.922628 4 Cl s 17 2.369198 1 C pz 101 1.457167 4 Cl pz 13 1.316526 1 C pz 52 -1.212653 2 Cl px 34 1.205586 2 Cl s 81 -1.205723 4 Cl s Vector 52 Occ=0.000000D+00 E= 5.387361D-01 MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.362414 2 Cl s 98 -1.362407 4 Cl s 49 0.974017 2 Cl py 96 -0.900043 4 Cl py 65 0.783338 2 Cl dyz 35 -0.740971 2 Cl s 82 0.740825 4 Cl s 17 0.607795 1 C pz 52 -0.542658 2 Cl px 100 0.521889 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.573923D-01 MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.166296 1 C s 14 -6.325801 1 C s 69 -4.350878 3 H s 35 -3.278459 2 Cl s 51 3.264183 2 Cl s 82 -3.278030 4 Cl s 98 3.264414 4 Cl s 6 -2.425990 1 C s 11 -1.858287 1 C px 12 1.731501 1 C py Vector 54 Occ=0.000000D+00 E= 5.743984D-01 MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.642870 1 C s 69 -1.747854 3 H s 10 1.612205 1 C s 35 1.561778 2 Cl s 82 1.561777 4 Cl s 12 1.435639 1 C py 51 -1.402106 2 Cl s 98 -1.401923 4 Cl s 52 0.691467 2 Cl px 34 -0.596170 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.343425D-01 MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.139595 1 C s 35 8.897699 2 Cl s 82 8.895870 4 Cl s 10 -6.913451 1 C s 51 -5.843376 2 Cl s 98 -5.841991 4 Cl s 34 -3.014112 2 Cl s 81 -3.013455 4 Cl s 6 2.312716 1 C s 11 -1.979383 1 C px Vector 56 Occ=0.000000D+00 E= 6.450334D-01 MO Center= -1.6D-02, 2.0D-03, -7.8D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.036133 2 Cl s 82 -9.039037 4 Cl s 51 -6.645576 2 Cl s 98 6.647600 4 Cl s 17 -3.431845 1 C pz 34 -3.178132 2 Cl s 81 3.179103 4 Cl s 101 -2.214311 4 Cl pz 13 2.178055 1 C pz 61 -1.885896 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.193885D-01 MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.640711 2 Cl s 82 -3.640705 4 Cl s 51 -3.096932 2 Cl s 98 3.097035 4 Cl s 17 -2.226911 1 C pz 13 2.003859 1 C pz 52 1.153953 2 Cl px 95 1.119817 4 Cl px 34 -1.073585 2 Cl s 81 1.073578 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.924133D-01 MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.274357 1 C py 68 -1.987578 3 H s 70 1.487487 3 H s 10 1.434717 1 C s 16 -1.428920 1 C py 35 1.070429 2 Cl s 82 1.070950 4 Cl s 14 -1.030698 1 C s 112 0.971254 4 Cl dyz 13 -0.885840 1 C pz Vector 59 Occ=0.000000D+00 E= 8.275290D-01 MO Center= -6.6D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.889777 2 Cl s 82 1.888116 4 Cl s 14 1.803300 1 C s 6 -1.707486 1 C s 68 1.511847 3 H s 10 1.355498 1 C s 11 1.184854 1 C px 27 -1.085715 1 C dyy 24 -0.941205 1 C dxx 12 -0.911716 1 C py Vector 60 Occ=0.000000D+00 E= 8.851275D-01 MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.467964 2 Cl s 82 -4.467461 4 Cl s 34 -1.863309 2 Cl s 81 1.863187 4 Cl s 51 -1.596971 2 Cl s 98 1.596904 4 Cl s 111 1.419897 4 Cl dyy 64 -1.308652 2 Cl dyy 97 1.302486 4 Cl pz 108 1.303629 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.314098D-01 MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.955179 1 C s 35 -4.720344 2 Cl s 82 -4.719816 4 Cl s 11 2.670130 1 C px 14 -2.093501 1 C s 34 1.440921 2 Cl s 81 1.440757 4 Cl s 51 1.372284 2 Cl s 98 1.372039 4 Cl s 13 1.272725 1 C pz Vector 62 Occ=0.000000D+00 E= 9.536947D-01 MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.945338 2 Cl s 82 -3.947437 4 Cl s 13 1.979272 1 C pz 34 -1.306183 2 Cl s 81 1.306833 4 Cl s 51 -1.220354 2 Cl s 98 1.220923 4 Cl s 48 -1.056433 2 Cl px 64 -1.036659 2 Cl dyy 28 -0.972143 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.062658D+00 MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.521685 1 C s 35 -4.060351 2 Cl s 82 -4.061073 4 Cl s 14 -3.554131 1 C s 25 -2.082553 1 C dxy 68 -1.903791 3 H s 6 -1.437453 1 C s 34 1.319022 2 Cl s 81 1.319237 4 Cl s 24 -1.175861 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.159894D+00 MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.034643 1 C s 35 -4.775640 2 Cl s 82 -4.774104 4 Cl s 14 -3.944815 1 C s 27 -2.863397 1 C dyy 6 -2.207033 1 C s 11 1.935410 1 C px 51 1.894745 2 Cl s 98 1.894331 4 Cl s 12 -1.361018 1 C py Vector 65 Occ=0.000000D+00 E= 1.200214D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.135416 2 Cl s 82 -5.137123 4 Cl s 13 4.240960 1 C pz 11 -1.957566 1 C px 26 1.684623 1 C dxz 97 1.634324 4 Cl pz 48 -1.400247 2 Cl px 34 -1.338033 2 Cl s 81 1.338404 4 Cl s 51 -1.068397 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.248296D+00 MO Center= -3.8D-01, 9.2D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.012963 1 C s 26 -2.523137 1 C dxz 24 -2.074890 1 C dxx 35 -2.072543 2 Cl s 82 -2.071286 4 Cl s 68 2.060434 3 H s 6 -1.839898 1 C s 27 -1.835494 1 C dyy 69 -1.562931 3 H s 28 1.358763 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.334870D+00 MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.005488 1 C dyz 26 -1.801488 1 C dxz 29 -1.790201 1 C dzz 25 -1.746835 1 C dxy 76 -1.281533 3 H pz 24 1.214408 1 C dxx 63 1.134618 2 Cl dxz 113 1.120786 4 Cl dzz 94 -1.030552 4 Cl pz 13 -0.883756 1 C pz Vector 68 Occ=0.000000D+00 E= 1.403768D+00 MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.374821 1 C s 68 4.239920 3 H s 6 -4.197420 1 C s 29 -3.582684 1 C dzz 24 -3.372895 1 C dxx 27 -3.266143 1 C dyy 25 2.107547 1 C dxy 75 -1.935559 3 H py 69 1.843185 3 H s 35 1.656283 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.482943D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.261959 1 C s 68 -2.838632 3 H s 29 -2.787387 1 C dzz 14 -2.646442 1 C s 69 -2.588792 3 H s 24 -2.049019 1 C dxx 27 -1.654950 1 C dyy 11 -1.495395 1 C px 12 1.462245 1 C py 26 1.380442 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.756480D+00 MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.469257 2 Cl s 82 -11.469137 4 Cl s 51 -5.086304 2 Cl s 98 5.086503 4 Cl s 61 -3.590889 2 Cl dxx 64 -3.579664 2 Cl dyy 113 3.580325 4 Cl dzz 108 3.549758 4 Cl dxx 111 3.567458 4 Cl dyy 66 -3.527201 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.776376D+00 MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.165287 2 Cl s 82 11.165996 4 Cl s 14 7.113744 1 C s 10 -5.664975 1 C s 51 -4.414786 2 Cl s 98 -4.415271 4 Cl s 113 -3.662008 4 Cl dzz 61 -3.561310 2 Cl dxx 66 -3.549698 2 Cl dzz 64 -3.440166 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.250124D+00 MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.301197 2 Cl py 93 -1.262743 4 Cl py 43 1.228554 2 Cl py 90 1.189306 4 Cl py 49 0.720503 2 Cl py 96 0.712220 4 Cl py 92 -0.630994 4 Cl px 14 -0.600595 1 C s 89 0.598551 4 Cl px 45 -0.555826 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267826D+00 MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.417198 4 Cl px 89 1.319936 4 Cl px 47 1.013141 2 Cl pz 95 0.911507 4 Cl px 44 -0.899443 2 Cl pz 42 -0.845087 2 Cl px 45 0.846709 2 Cl px 46 0.682947 2 Cl py 48 -0.643781 2 Cl px 43 -0.604893 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.304367D+00 MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.426344 4 Cl py 90 -1.279719 4 Cl py 46 -1.113172 2 Cl py 43 1.037050 2 Cl py 47 0.993447 2 Cl pz 44 -0.836197 2 Cl pz 96 -0.820636 4 Cl py 49 0.673702 2 Cl py 50 -0.541928 2 Cl pz 84 0.499017 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.319493D+00 MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.229762 4 Cl px 89 -1.114390 4 Cl px 47 1.080937 2 Cl pz 44 -1.025612 2 Cl pz 68 0.869854 3 H s 45 0.769293 2 Cl px 95 -0.688383 4 Cl px 50 -0.666665 2 Cl pz 42 -0.640963 2 Cl px 93 -0.625939 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365691D+00 MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.228703 4 Cl pz 45 -1.036189 2 Cl px 91 -1.025351 4 Cl pz 42 0.872463 2 Cl px 97 -0.621477 4 Cl pz 46 0.607600 2 Cl py 57 -0.606480 2 Cl dxz 13 0.580497 1 C pz 43 -0.515691 2 Cl py 48 0.495988 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.377639D+00 MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.770080 1 C s 68 1.303948 3 H s 103 0.906250 4 Cl dxy 45 0.731586 2 Cl px 94 0.678257 4 Cl pz 56 0.660287 2 Cl dxy 42 -0.613771 2 Cl px 69 -0.593908 3 H s 109 -0.586650 4 Cl dxy 91 -0.572014 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.391829D+00 MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.904496 2 Cl dyz 105 -0.615983 4 Cl dyy 65 -0.609138 2 Cl dyz 103 0.594862 4 Cl dxy 102 0.537837 4 Cl dxx 68 0.483223 3 H s 111 0.439703 4 Cl dyy 58 -0.429002 2 Cl dyy 57 0.424650 2 Cl dxz 109 -0.391989 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.396294D+00 MO Center= 7.4D-02, -3.5D-02, 4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.155250 2 Cl dyz 103 -0.953469 4 Cl dxy 65 -0.733950 2 Cl dyz 109 0.620398 4 Cl dxy 105 0.428868 4 Cl dyy 46 0.403840 2 Cl py 102 -0.399494 4 Cl dxx 93 -0.396782 4 Cl py 56 0.392207 2 Cl dxy 57 0.384654 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.408710D+00 MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.842892 4 Cl pz 51 0.831312 2 Cl s 98 -0.831240 4 Cl s 17 0.723180 1 C pz 103 -0.697055 4 Cl dxy 47 -0.671596 2 Cl pz 57 -0.601689 2 Cl dxz 91 0.598133 4 Cl pz 45 0.551226 2 Cl px 56 0.550677 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.457126D+00 MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.372335 1 C s 68 -0.989033 3 H s 35 -0.912728 2 Cl s 82 -0.912608 4 Cl s 57 -0.881698 2 Cl dxz 94 -0.874910 4 Cl pz 70 0.730796 3 H s 45 -0.679544 2 Cl px 103 0.680308 4 Cl dxy 91 0.660653 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.490273D+00 MO Center= 1.1D-01, -6.8D-02, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.149460 4 Cl dyz 112 -1.037353 4 Cl dyz 56 -0.879849 2 Cl dxy 62 0.767324 2 Cl dxy 28 -0.719699 1 C dyz 104 0.615096 4 Cl dxz 110 -0.504871 4 Cl dxz 59 0.476018 2 Cl dyz 55 -0.468939 2 Cl dxx 61 0.458766 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.527926D+00 MO Center= 9.8D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.985772 4 Cl dyz 104 0.918536 4 Cl dxz 110 -0.863206 4 Cl dxz 112 -0.847439 4 Cl dyz 59 -0.794533 2 Cl dyz 65 0.680967 2 Cl dyz 12 -0.576472 1 C py 55 0.559130 2 Cl dxx 10 -0.549863 1 C s 61 -0.526315 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544854D+00 MO Center= 6.4D-02, -3.7D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.772223 3 H s 10 1.687315 1 C s 35 -1.673927 2 Cl s 82 -1.674491 4 Cl s 66 0.908003 2 Cl dzz 56 -0.793593 2 Cl dxy 6 -0.732512 1 C s 108 0.712191 4 Cl dxx 62 0.684918 2 Cl dxy 69 -0.685781 3 H s Vector 85 Occ=0.000000D+00 E= 2.571556D+00 MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.032427 4 Cl dxz 110 -0.864462 4 Cl dxz 35 -0.705884 2 Cl s 82 0.705661 4 Cl s 63 0.696914 2 Cl dxz 60 0.681245 2 Cl dzz 57 -0.677035 2 Cl dxz 106 -0.659335 4 Cl dyz 112 0.622490 4 Cl dyz 64 0.555704 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.718404D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.688940 1 C s 68 -1.260165 3 H s 14 -1.167278 1 C s 12 1.022737 1 C py 8 -0.976418 1 C py 7 -0.925265 1 C px 4 0.862442 1 C py 35 -0.734567 2 Cl s 82 -0.729705 4 Cl s 16 -0.715857 1 C py Vector 87 Occ=0.000000D+00 E= 2.734419D+00 MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.767447 2 Cl s 82 -4.769004 4 Cl s 13 2.373521 1 C pz 111 1.280858 4 Cl dyy 34 -1.219326 2 Cl s 81 1.219798 4 Cl s 108 1.211199 4 Cl dxx 94 1.159279 4 Cl pz 11 -1.095315 1 C px 64 -1.078861 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.759098D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.106592 3 H s 35 -2.761607 2 Cl s 82 -2.760051 4 Cl s 10 2.228354 1 C s 11 1.699072 1 C px 12 -1.236791 1 C py 6 -1.142198 1 C s 13 1.077773 1 C pz 67 -1.030495 3 H s 63 0.940178 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.993648D+00 MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.610892 2 Cl s 82 -2.611311 4 Cl s 10 2.561263 1 C s 68 -2.503521 3 H s 94 1.997627 4 Cl pz 29 1.856345 1 C dzz 45 1.560701 2 Cl px 6 1.414049 1 C s 14 -1.301872 1 C s 91 -1.028339 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.187256D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.831646 1 C s 68 -2.665379 3 H s 35 -1.660614 2 Cl s 82 -1.660680 4 Cl s 14 -1.648408 1 C s 25 -1.565251 1 C dxy 19 1.281235 1 C dxy 26 0.908657 1 C dxz 28 -0.864390 1 C dyz 7 -0.745988 1 C px Vector 91 Occ=0.000000D+00 E= 3.254466D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.454750 3 H s 6 -1.205028 1 C s 27 -1.179461 1 C dyy 11 1.087916 1 C px 29 -0.878586 1 C dzz 25 0.808498 1 C dxy 20 -0.796336 1 C dxz 35 -0.756827 2 Cl s 82 -0.757088 4 Cl s 18 -0.750538 1 C dxx Vector 92 Occ=0.000000D+00 E= 3.257246D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.610310 1 C pz 94 1.338647 4 Cl pz 28 -1.153611 1 C dyz 45 -1.062155 2 Cl px 22 1.023934 1 C dyz 25 0.934682 1 C dxy 113 -0.929897 4 Cl dzz 5 -0.918921 1 C pz 29 0.915634 1 C dzz 26 0.853030 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.287523D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.335192 1 C dxz 9 1.157910 1 C pz 35 1.151361 2 Cl s 82 -1.151312 4 Cl s 22 -1.108791 1 C dyz 13 1.076241 1 C pz 94 1.005876 4 Cl pz 20 -0.930880 1 C dxz 45 -0.780988 2 Cl px 24 -0.749276 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.442009D+00 MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.765085 3 H s 10 2.682181 1 C s 6 -2.598182 1 C s 27 -1.915901 1 C dyy 24 -1.629112 1 C dxx 26 -1.614318 1 C dxz 8 -1.581938 1 C py 28 1.326106 1 C dyz 35 -1.276065 2 Cl s 82 -1.277091 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.462027D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.521472 2 Cl s 82 -1.521531 4 Cl s 113 0.932381 4 Cl dzz 9 -0.918694 1 C pz 20 -0.915934 1 C dxz 34 0.904744 2 Cl s 81 -0.905782 4 Cl s 23 -0.765391 1 C dzz 61 -0.768055 2 Cl dxx 51 -0.760201 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.467046D+00 MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.725605 1 C px 68 1.567058 3 H s 8 -1.416480 1 C py 94 1.185815 4 Cl pz 9 1.132566 1 C pz 113 -1.117290 4 Cl dzz 69 1.085907 3 H s 45 0.862281 2 Cl px 75 -0.857380 3 H py 3 -0.795861 1 C px Vector 97 Occ=0.000000D+00 E= 3.918126D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.850482 3 H px 72 0.815001 3 H py 74 -0.697726 3 H px 75 -0.674207 3 H py 14 0.621599 1 C s 10 0.537340 1 C s 24 -0.400038 1 C dxx 51 -0.359007 2 Cl s 98 -0.359110 4 Cl s 11 0.356351 1 C px Vector 98 Occ=0.000000D+00 E= 3.985143D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.152087 1 C pz 34 -1.107421 2 Cl s 81 1.107786 4 Cl s 73 1.075302 3 H pz 76 -1.053812 3 H pz 28 0.642146 1 C dyz 11 -0.531870 1 C px 22 -0.513024 1 C dyz 71 -0.496528 3 H px 74 0.486598 3 H px Vector 99 Occ=0.000000D+00 E= 4.484619D+00 MO Center= 1.6D-02, 2.3D-02, 1.6D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.364566 2 Cl s 82 7.364125 4 Cl s 34 4.708366 2 Cl s 81 4.707930 4 Cl s 14 3.664180 1 C s 113 -3.079495 4 Cl dzz 61 -2.988748 2 Cl dxx 66 -2.984536 2 Cl dzz 108 -2.896837 4 Cl dxx 64 -2.877989 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.570333D+00 MO Center= 1.0D-01, -4.1D-02, 5.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.221102 2 Cl s 82 -8.221617 4 Cl s 34 4.715459 2 Cl s 81 -4.715611 4 Cl s 108 3.105412 4 Cl dxx 111 3.112943 4 Cl dyy 64 -3.086108 2 Cl dyy 66 -3.038814 2 Cl dzz 61 -2.973267 2 Cl dxx 51 -2.868480 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.697105D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.570398 2 Cl s 82 2.571025 4 Cl s 10 -1.907035 1 C s 34 1.656138 2 Cl s 81 1.656399 4 Cl s 69 1.180792 3 H s 111 -0.993150 4 Cl dyy 64 -0.966199 2 Cl dyy 108 -0.966801 4 Cl dxx 19 -0.931189 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.576943D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677428 1 C s 10 6.600079 1 C s 18 -3.213583 1 C dxx 21 -3.208026 1 C dyy 23 -3.218359 1 C dzz 24 -2.501522 1 C dxx 27 -2.503546 1 C dyy 29 -2.509110 1 C dzz 2 -1.857629 1 C s 14 -1.633201 1 C s Vector 103 Occ=0.000000D+00 E= 1.433671D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.406281 2 Cl s 81 3.406530 4 Cl s 35 3.348008 2 Cl s 82 3.348362 4 Cl s 32 -2.229307 2 Cl s 79 -2.229481 4 Cl s 55 -1.805137 2 Cl dxx 58 -1.804495 2 Cl dyy 60 -1.803696 2 Cl dzz 102 -1.803240 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437019D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.532747 2 Cl s 82 -3.532554 4 Cl s 34 3.395155 2 Cl s 81 -3.394883 4 Cl s 32 -2.231076 2 Cl s 79 2.230902 4 Cl s 55 -1.823864 2 Cl dxx 58 -1.818844 2 Cl dyy 60 -1.820463 2 Cl dzz 107 1.827337 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588946D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.250751 2 Cl py 37 2.227431 2 Cl py 87 2.222282 4 Cl py 84 2.199252 4 Cl py 43 -1.579059 2 Cl py 90 -1.558990 4 Cl py 86 0.977348 4 Cl px 83 0.967247 4 Cl px 39 0.922245 2 Cl px 36 0.912704 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591568D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.322860 4 Cl px 83 2.299248 4 Cl px 89 -1.632351 4 Cl px 39 -1.533635 2 Cl px 41 -1.529482 2 Cl pz 36 -1.518135 2 Cl px 38 -1.513836 2 Cl pz 40 -1.110584 2 Cl py 37 -1.099367 2 Cl py 42 1.077999 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599343D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.332969 4 Cl py 84 2.311051 4 Cl py 40 -1.946789 2 Cl py 37 -1.928446 2 Cl py 90 -1.651128 4 Cl py 41 1.468353 2 Cl pz 38 1.454576 2 Cl pz 43 1.376190 2 Cl py 44 -1.041076 2 Cl pz 93 0.889100 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610895D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.240290 4 Cl px 83 2.221658 4 Cl px 41 1.935821 2 Cl pz 38 1.919580 2 Cl pz 89 -1.600267 4 Cl px 39 1.394369 2 Cl px 36 1.382934 2 Cl px 44 -1.379899 2 Cl pz 42 -0.999458 2 Cl px 87 -0.977905 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678368D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477738 4 Cl pz 88 2.481736 4 Cl pz 36 -1.933015 2 Cl px 39 -1.936071 2 Cl px 91 -1.888666 4 Cl pz 42 1.473563 2 Cl px 94 1.322617 4 Cl pz 38 1.226484 2 Cl pz 41 1.228483 2 Cl pz 45 -1.028057 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750464D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536661 4 Cl pz 88 2.525755 4 Cl pz 91 -2.009571 4 Cl pz 36 1.854322 2 Cl px 39 1.846261 2 Cl px 38 -1.555039 2 Cl pz 41 -1.548504 2 Cl pz 94 1.556020 4 Cl pz 42 -1.470797 2 Cl px 44 1.229062 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397777D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.711735 1 C s 6 5.342862 1 C s 2 -4.387405 1 C s 29 -2.779185 1 C dzz 24 -2.709599 1 C dxx 27 -2.665568 1 C dyy 18 -2.635495 1 C dxx 23 -2.642310 1 C dzz 21 -2.628336 1 C dyy 1 2.513854 1 C s Vector 112 Occ=0.000000D+00 E= 2.213416D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398892 2 Cl s 78 1.399030 4 Cl s 32 -1.246585 2 Cl s 79 -1.246708 4 Cl s 30 -1.099724 2 Cl s 77 -1.099832 4 Cl s 34 0.775629 2 Cl s 35 0.772424 2 Cl s 81 0.775701 4 Cl s 82 0.772522 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213693D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399252 2 Cl s 78 -1.399115 4 Cl s 32 -1.247953 2 Cl s 79 1.247831 4 Cl s 30 -1.099878 2 Cl s 77 1.099770 4 Cl s 35 0.806962 2 Cl s 82 -0.806900 4 Cl s 34 0.771477 2 Cl s 81 -0.771400 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027029D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.0D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653858 4 Cl s 77 0.411376 4 Cl s Vector 2 Occ=1.000000D+00 E=-1.027029D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.0D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653858 2 Cl s 30 0.411376 2 Cl s Vector 3 Occ=1.000000D+00 E=-1.065822D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566509 1 C s 2 0.453002 1 C s 10 0.050862 1 C s 6 0.031148 1 C s Vector 4 Occ=1.000000D+00 E=-9.844874D+00 MO Center= -3.0D-01, 1.6D-01, 1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.572609 4 Cl s 79 0.463293 4 Cl s 78 -0.304499 4 Cl s 33 -0.226691 2 Cl s 32 -0.183391 2 Cl s 31 0.120536 2 Cl s 77 -0.113401 4 Cl s 30 0.044890 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.844862D+00 MO Center= 5.8D-01, -2.9D-01, -8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.572589 2 Cl s 32 0.463299 2 Cl s 31 -0.304500 2 Cl s 80 0.226641 4 Cl s 79 0.183406 4 Cl s 78 -0.120539 4 Cl s 30 -0.113401 2 Cl s 77 -0.044891 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570329D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.233445 4 Cl pz 88 0.334365 4 Cl pz 36 -0.071980 2 Cl px 38 0.051977 2 Cl pz 83 0.050322 4 Cl px 91 0.046084 4 Cl pz 37 0.034968 2 Cl py Vector 7 Occ=1.000000D+00 E=-7.570320D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.930679 2 Cl px 38 -0.673347 2 Cl pz 37 -0.452072 2 Cl py 39 0.252292 2 Cl px 41 -0.182534 2 Cl pz 40 -0.122547 2 Cl py 85 0.095396 4 Cl pz 42 0.034845 2 Cl px 88 0.025871 4 Cl pz 44 -0.025143 2 Cl pz Vector 8 Occ=1.000000D+00 E=-7.563059D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.063549 4 Cl px 84 -0.633485 4 Cl py 86 0.288168 4 Cl px 87 -0.171643 4 Cl py 85 -0.043043 4 Cl pz 89 0.038291 4 Cl px 38 -0.027534 2 Cl pz Vector 9 Occ=1.000000D+00 E=-7.563051D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.035296 2 Cl pz 36 0.565689 2 Cl px 37 -0.377430 2 Cl py 41 0.280514 2 Cl pz 39 0.153272 2 Cl px 40 -0.102265 2 Cl py 44 0.037255 2 Cl pz 83 0.028259 4 Cl px Vector 10 Occ=1.000000D+00 E=-7.561830D+00 MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.062082 4 Cl py 83 0.631498 4 Cl px 87 0.287745 4 Cl py 86 0.171088 4 Cl px 37 -0.074640 2 Cl py 36 -0.040074 2 Cl px 90 0.038607 4 Cl py 85 -0.026527 4 Cl pz Vector 11 Occ=1.000000D+00 E=-7.561822D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.086737 2 Cl py 36 0.583557 2 Cl px 40 0.294424 2 Cl py 39 0.158100 2 Cl px 38 0.077285 2 Cl pz 84 0.072934 4 Cl py 83 0.043366 4 Cl px 43 0.039451 2 Cl py Vector 12 Occ=1.000000D+00 E=-1.016165D+00 MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.405387 2 Cl s 81 0.405491 4 Cl s 6 0.247520 1 C s 33 -0.236658 2 Cl s 80 -0.236719 4 Cl s 35 0.138146 2 Cl s 82 0.138187 4 Cl s 32 -0.122063 2 Cl s 79 -0.122094 4 Cl s 2 -0.093072 1 C s Vector 13 Occ=1.000000D+00 E=-9.446421D-01 MO Center= 3.6D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482478 2 Cl s 81 -0.482387 4 Cl s 33 -0.280551 2 Cl s 80 0.280498 4 Cl s 35 0.180767 2 Cl s 82 -0.180733 4 Cl s 32 -0.144680 2 Cl s 79 0.144652 4 Cl s 9 -0.087349 1 C pz 51 0.080368 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.060874D-01 MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406132 1 C s 34 -0.255500 2 Cl s 81 -0.255506 4 Cl s 68 0.155501 3 H s 35 -0.151864 2 Cl s 82 -0.151865 4 Cl s 33 0.148731 2 Cl s 80 0.148734 4 Cl s 94 -0.136012 4 Cl pz 2 -0.129588 1 C s Vector 15 Occ=1.000000D+00 E=-5.548152D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235625 2 Cl pz 94 -0.212532 4 Cl pz 68 -0.197321 3 H s 7 0.172672 1 C px 38 -0.151441 2 Cl pz 85 0.136415 4 Cl pz 8 -0.133949 1 C py 67 -0.125114 3 H s 3 0.115760 1 C px 9 0.111578 1 C pz Vector 16 Occ=1.000000D+00 E=-5.231558D-01 MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.318579 4 Cl pz 45 0.293963 2 Cl px 9 0.211510 1 C pz 85 0.204546 4 Cl pz 36 -0.187005 2 Cl px 91 -0.151515 4 Cl pz 35 0.139002 2 Cl s 82 -0.138967 4 Cl s 42 0.138052 2 Cl px 97 -0.132219 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.546111D-01 MO Center= -6.6D-03, -2.2D-02, 2.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294094 2 Cl py 93 0.268551 4 Cl py 92 0.232652 4 Cl px 45 0.182847 2 Cl px 37 -0.177674 2 Cl py 49 0.161971 2 Cl py 84 -0.162637 4 Cl py 96 0.148652 4 Cl py 83 -0.142963 4 Cl px 43 0.131418 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.029739D-01 MO Center= 1.6D-02, 3.6D-03, 7.3D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.279959 4 Cl px 93 -0.230468 4 Cl py 45 0.229281 2 Cl px 47 0.223942 2 Cl pz 46 -0.204206 2 Cl py 95 0.182594 4 Cl px 83 -0.172763 4 Cl px 50 0.156038 2 Cl pz 96 -0.149371 4 Cl py 36 -0.143021 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.977536D-01 MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408240 4 Cl py 46 -0.368771 2 Cl py 96 0.261504 4 Cl py 84 -0.248363 4 Cl py 49 -0.236694 2 Cl py 37 0.223626 2 Cl py 90 0.187785 4 Cl py 43 -0.168952 2 Cl py 47 0.145758 2 Cl pz 45 -0.103474 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.907191D-01 MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.401778 4 Cl px 47 0.372373 2 Cl pz 95 -0.265891 4 Cl px 50 0.242582 2 Cl pz 83 0.241229 4 Cl px 38 -0.227524 2 Cl pz 89 -0.182646 4 Cl px 44 0.173220 2 Cl pz 45 0.173236 2 Cl px 94 0.122810 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.306353D-02 MO Center= -5.3D-01, -2.5D-03, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389382 1 C py 16 0.374259 1 C py 11 0.270762 1 C px 8 0.264932 1 C py 10 -0.242918 1 C s 15 0.238538 1 C px 96 -0.188898 4 Cl py 49 -0.187680 2 Cl py 4 0.177066 1 C py 7 0.175290 1 C px Vector 22 Occ=0.000000D+00 E= 5.967104D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.381212 3 H s 14 -1.486974 1 C s 15 0.867613 1 C px 16 -0.840143 1 C py 17 0.600288 1 C pz 51 -0.534958 2 Cl s 98 -0.535300 4 Cl s 10 -0.352358 1 C s 54 -0.233722 2 Cl pz 97 -0.196648 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.525928D-02 MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.325653 1 C s 51 -3.512511 2 Cl s 98 -3.513002 4 Cl s 101 1.753194 4 Cl pz 15 1.742029 1 C px 52 1.239619 2 Cl px 54 -1.141288 2 Cl pz 17 0.955005 1 C pz 16 -0.634027 1 C py 53 -0.520532 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.744573D-02 MO Center= 8.4D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.101990 2 Cl s 98 -4.102054 4 Cl s 17 3.002348 1 C pz 101 2.007196 4 Cl pz 52 -1.642226 2 Cl px 15 -1.386297 1 C px 54 0.993192 2 Cl pz 16 0.712980 1 C py 53 0.645071 2 Cl py 35 -0.345696 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.884975D-02 MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.162015 1 C s 10 -2.142962 1 C s 70 -2.148979 3 H s 51 -0.941534 2 Cl s 98 -0.941027 4 Cl s 52 0.583916 2 Cl px 53 -0.548385 2 Cl py 101 0.549759 4 Cl pz 97 -0.458455 4 Cl pz 100 -0.450800 4 Cl py Vector 26 Occ=0.000000D+00 E= 6.505128D-02 MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.932982 1 C s 51 -1.127485 2 Cl s 98 -1.127536 4 Cl s 15 0.886485 1 C px 100 0.531842 4 Cl py 52 0.523252 2 Cl px 53 0.474179 2 Cl py 10 -0.461020 1 C s 17 0.425905 1 C pz 99 0.411296 4 Cl px Vector 27 Occ=0.000000D+00 E= 8.458054D-02 MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.207315 1 C pz 51 1.060996 2 Cl s 98 -1.061993 4 Cl s 52 0.697088 2 Cl px 99 -0.627413 4 Cl px 15 -0.557048 1 C px 101 -0.475929 4 Cl pz 53 -0.416482 2 Cl py 100 0.380703 4 Cl py 95 0.353181 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.252955D-02 MO Center= -1.9D-02, -6.8D-02, 7.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.363596 1 C s 51 -4.605328 2 Cl s 98 -4.605226 4 Cl s 15 3.011155 1 C px 17 1.680494 1 C pz 54 -1.467577 2 Cl pz 16 -1.223193 1 C py 10 -1.168489 1 C s 99 -1.126496 4 Cl px 101 0.691181 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.850801D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.331440 2 Cl py 100 -1.264855 4 Cl py 99 -0.686712 4 Cl px 52 0.557169 2 Cl px 49 -0.551425 2 Cl py 96 0.522931 4 Cl py 95 0.262012 4 Cl px 48 -0.206615 2 Cl px 51 0.170657 2 Cl s 98 -0.170615 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.070437D-01 MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.506171 2 Cl s 98 3.506527 4 Cl s 14 -2.976396 1 C s 15 -2.666661 1 C px 70 -2.648517 3 H s 10 -1.519106 1 C s 17 -1.199610 1 C pz 53 1.038285 2 Cl py 100 1.014093 4 Cl py 97 -0.686479 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.150789D-01 MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.190631 1 C s 10 1.381277 1 C s 15 -1.317899 1 C px 53 0.967667 2 Cl py 99 0.968838 4 Cl px 69 -0.955101 3 H s 16 -0.937636 1 C py 97 0.755374 4 Cl pz 54 0.741951 2 Cl pz 70 -0.688671 3 H s Vector 32 Occ=0.000000D+00 E= 1.174458D-01 MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.980055 1 C pz 51 3.501146 2 Cl s 98 -3.502441 4 Cl s 15 -1.837528 1 C px 99 1.655074 4 Cl px 54 -1.574027 2 Cl pz 16 0.944822 1 C py 52 -0.854070 2 Cl px 100 -0.743293 4 Cl py 97 0.676014 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.442851D-01 MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.707211 1 C s 70 -7.865207 3 H s 16 4.197532 1 C py 51 -2.775560 2 Cl s 98 -2.775150 4 Cl s 17 -1.784189 1 C pz 15 -1.704447 1 C px 53 -1.499792 2 Cl py 69 -1.425774 3 H s 101 1.396254 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.471497D-01 MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.517107 1 C pz 99 1.241666 4 Cl px 13 -1.115437 1 C pz 54 -0.986254 2 Cl pz 48 0.971815 2 Cl px 97 -0.943075 4 Cl pz 52 -0.860498 2 Cl px 15 -0.701555 1 C px 11 0.515099 1 C px 100 -0.469954 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.602044D-01 MO Center= -5.5D-02, -5.8D-02, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.614582 1 C s 51 -11.350715 2 Cl s 98 -11.350437 4 Cl s 15 4.005294 1 C px 101 3.844687 4 Cl pz 52 2.904899 2 Cl px 35 2.734779 2 Cl s 82 2.734830 4 Cl s 54 -2.412346 2 Cl pz 17 2.382502 1 C pz Vector 36 Occ=0.000000D+00 E= 1.922445D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.746951 2 Cl s 98 -13.748849 4 Cl s 17 8.001837 1 C pz 101 4.291724 4 Cl pz 52 -3.920807 2 Cl px 15 -3.693920 1 C px 35 -3.490430 2 Cl s 82 3.490771 4 Cl s 16 1.899497 1 C py 53 1.547179 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.047522D-01 MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.761236 3 H s 16 -3.400291 1 C py 10 -3.119631 1 C s 70 2.393960 3 H s 15 2.174098 1 C px 51 -2.169771 2 Cl s 98 -2.168169 4 Cl s 17 1.810859 1 C pz 11 1.049898 1 C px 12 -0.985167 1 C py Vector 38 Occ=0.000000D+00 E= 3.812737D-01 MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.418178 1 C s 10 3.286092 1 C s 69 -2.294534 3 H s 51 -1.896564 2 Cl s 98 -1.896737 4 Cl s 35 1.867557 2 Cl s 82 1.867952 4 Cl s 6 -1.395088 1 C s 16 1.274598 1 C py 101 1.276297 4 Cl pz Vector 39 Occ=0.000000D+00 E= 4.010781D-01 MO Center= -7.7D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.981401 2 Cl s 82 -1.980991 4 Cl s 97 1.390853 4 Cl pz 101 -1.353473 4 Cl pz 54 -1.225946 2 Cl pz 48 -0.975271 2 Cl px 50 0.948020 2 Cl pz 51 -0.902810 2 Cl s 98 0.902400 4 Cl s 17 0.733989 1 C pz Vector 40 Occ=0.000000D+00 E= 4.171557D-01 MO Center= -8.6D-02, -1.8D-01, 3.9D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.505566 1 C s 14 -6.650441 1 C s 6 -3.949144 1 C s 24 -2.207649 1 C dxx 27 -2.112727 1 C dyy 70 2.043783 3 H s 29 -2.016993 1 C dzz 97 1.690775 4 Cl pz 11 1.361818 1 C px 51 1.267716 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.237781D-01 MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.638518 2 Cl py 112 -0.593866 4 Cl dyz 62 0.520621 2 Cl dxy 96 -0.500288 4 Cl py 28 0.470908 1 C dyz 53 -0.470969 2 Cl py 99 0.381792 4 Cl px 95 -0.375995 4 Cl px 100 0.334836 4 Cl py 110 -0.321235 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.507667D-01 MO Center= 7.5D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.401606 2 Cl s 82 2.401319 4 Cl s 51 -2.334658 2 Cl s 98 -2.334702 4 Cl s 16 -1.735925 1 C py 15 1.727052 1 C px 70 1.582313 3 H s 69 1.556023 3 H s 14 1.379577 1 C s 54 -1.300813 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.578124D-01 MO Center= 5.3D-01, 4.2D-02, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.821622 1 C s 51 -1.945796 2 Cl s 98 -1.945778 4 Cl s 10 1.477252 1 C s 48 1.355619 2 Cl px 95 1.285915 4 Cl px 15 1.032308 1 C px 99 -0.827521 4 Cl px 35 0.795087 2 Cl s 82 0.794892 4 Cl s Vector 44 Occ=0.000000D+00 E= 4.589912D-01 MO Center= 1.0D-02, 8.8D-02, -1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.764216 1 C s 35 -1.721487 2 Cl s 82 -1.721432 4 Cl s 97 1.366759 4 Cl pz 49 -1.073546 2 Cl py 50 -0.861414 2 Cl pz 101 -0.696677 4 Cl pz 48 0.646026 2 Cl px 34 0.585037 2 Cl s 81 0.585043 4 Cl s Vector 45 Occ=0.000000D+00 E= 4.623578D-01 MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.469398 2 Cl s 98 -2.470799 4 Cl s 50 1.463615 2 Cl pz 13 1.329060 1 C pz 97 1.120638 4 Cl pz 17 1.112548 1 C pz 95 -0.819648 4 Cl px 99 0.742203 4 Cl px 52 -0.721005 2 Cl px 11 -0.613672 1 C px Vector 46 Occ=0.000000D+00 E= 4.703509D-01 MO Center= -2.5D-01, 5.5D-02, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.380388 1 C s 70 -3.338839 3 H s 69 -2.536092 3 H s 16 1.824387 1 C py 51 -1.358388 2 Cl s 98 -1.357190 4 Cl s 15 -1.064234 1 C px 17 -0.925409 1 C pz 10 -0.821692 1 C s 6 0.634761 1 C s Vector 47 Occ=0.000000D+00 E= 4.766601D-01 MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.783030 1 C pz 48 -1.581015 2 Cl px 97 1.487330 4 Cl pz 49 1.137190 2 Cl py 95 0.964269 4 Cl px 11 -0.823141 1 C px 96 -0.819938 4 Cl py 99 -0.786568 4 Cl px 100 0.664628 4 Cl py 52 0.638448 2 Cl px Vector 48 Occ=0.000000D+00 E= 4.887584D-01 MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.109309 2 Cl px 95 -0.958619 4 Cl px 96 -0.879060 4 Cl py 49 0.801608 2 Cl py 99 0.706779 4 Cl px 52 -0.652049 2 Cl px 53 -0.619115 2 Cl py 65 -0.596452 2 Cl dyz 100 0.590824 4 Cl py 109 0.480193 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122255D-01 MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.227841 1 C s 51 -3.826147 2 Cl s 98 -3.825645 4 Cl s 14 3.085963 1 C s 70 2.350266 3 H s 15 2.066310 1 C px 35 1.992848 2 Cl s 82 1.992199 4 Cl s 6 -1.490669 1 C s 16 -1.262073 1 C py Vector 50 Occ=0.000000D+00 E= 5.335383D-01 MO Center= 6.5D-02, -1.2D-03, 3.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.552309 2 Cl s 98 -5.553408 4 Cl s 35 -3.101127 2 Cl s 82 3.101412 4 Cl s 17 2.431877 1 C pz 101 1.502397 4 Cl pz 13 1.327349 1 C pz 34 1.269346 2 Cl s 81 -1.269477 4 Cl s 52 -1.250982 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.434717D-01 MO Center= -2.2D-01, -7.4D-03, -1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.718493 1 C s 12 -0.986515 1 C py 16 0.892546 1 C py 70 -0.880741 3 H s 68 0.777347 3 H s 10 -0.578469 1 C s 35 0.581185 2 Cl s 82 0.580067 4 Cl s 64 -0.452181 2 Cl dyy 112 0.401327 4 Cl dyz Vector 52 Occ=0.000000D+00 E= 5.442128D-01 MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.939801 2 Cl py 96 -0.899349 4 Cl py 51 0.872607 2 Cl s 98 -0.873481 4 Cl s 65 0.800986 2 Cl dyz 100 0.519314 4 Cl py 35 -0.486730 2 Cl s 82 0.488075 4 Cl s 52 -0.447801 2 Cl px 93 0.440554 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.607958D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.482376 1 C s 14 -7.722038 1 C s 35 -4.280443 2 Cl s 82 -4.280001 4 Cl s 51 4.163764 2 Cl s 98 4.163986 4 Cl s 69 -4.055381 3 H s 6 -2.591295 1 C s 11 -1.812976 1 C px 29 -1.638351 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.923952D-01 MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.664287 1 C s 69 -2.184800 3 H s 12 1.921643 1 C py 35 1.907036 2 Cl s 82 1.907055 4 Cl s 10 1.732596 1 C s 51 -1.515310 2 Cl s 98 -1.515077 4 Cl s 52 0.712102 2 Cl px 34 -0.695801 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.402971D-01 MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.866468 1 C s 35 8.604980 2 Cl s 82 8.602674 4 Cl s 10 -6.695568 1 C s 51 -5.615064 2 Cl s 98 -5.613315 4 Cl s 34 -2.880669 2 Cl s 81 -2.879840 4 Cl s 6 2.254106 1 C s 11 -2.245942 1 C px Vector 56 Occ=0.000000D+00 E= 6.464577D-01 MO Center= -3.3D-02, 1.9D-03, -1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.184272 2 Cl s 82 -9.187607 4 Cl s 51 -6.635416 2 Cl s 98 6.637709 4 Cl s 17 -3.465164 1 C pz 34 -3.225691 2 Cl s 81 3.226797 4 Cl s 13 2.302627 1 C pz 101 -2.219983 4 Cl pz 61 -1.882677 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.189851D-01 MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533095 2 Cl s 82 -3.533036 4 Cl s 51 -2.997598 2 Cl s 98 2.997654 4 Cl s 17 -2.193873 1 C pz 13 2.011198 1 C pz 52 1.130142 2 Cl px 95 1.129232 4 Cl px 34 -1.028431 2 Cl s 48 -1.025704 2 Cl px Vector 58 Occ=0.000000D+00 E= 7.924692D-01 MO Center= -3.7D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.282264 1 C py 68 -2.117461 3 H s 70 1.574793 3 H s 16 -1.512401 1 C py 14 -1.232401 1 C s 10 1.194176 1 C s 112 0.990269 4 Cl dyz 13 -0.931349 1 C pz 35 0.890064 2 Cl s 82 0.890709 4 Cl s Vector 59 Occ=0.000000D+00 E= 8.315415D-01 MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.997692 2 Cl s 82 1.996089 4 Cl s 14 1.834041 1 C s 6 -1.751670 1 C s 10 1.475254 1 C s 68 1.422110 3 H s 11 1.138107 1 C px 27 -1.118353 1 C dyy 24 -0.952065 1 C dxx 34 -0.903520 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.907615D-01 MO Center= -1.4D-01, 4.2D-02, -7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.295439 2 Cl s 82 -4.294691 4 Cl s 34 -1.791842 2 Cl s 81 1.791636 4 Cl s 51 -1.535809 2 Cl s 98 1.535672 4 Cl s 111 1.394443 4 Cl dyy 64 -1.284025 2 Cl dyy 108 1.279018 4 Cl dxx 97 1.249274 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.277134D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.070477 1 C s 35 -4.855717 2 Cl s 82 -4.855598 4 Cl s 11 2.572485 1 C px 14 -2.158273 1 C s 34 1.499200 2 Cl s 81 1.499186 4 Cl s 51 1.398965 2 Cl s 98 1.398869 4 Cl s 97 1.280098 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.609235D-01 MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.106404 2 Cl s 82 -4.108226 4 Cl s 13 2.080306 1 C pz 34 -1.348086 2 Cl s 81 1.348658 4 Cl s 51 -1.202848 2 Cl s 98 1.203313 4 Cl s 48 -1.095123 2 Cl px 64 -1.057266 2 Cl dyy 97 1.009255 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.071885D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.263161 1 C s 35 -3.827711 2 Cl s 82 -3.828447 4 Cl s 14 -3.455801 1 C s 25 -2.093650 1 C dxy 68 -1.829805 3 H s 6 -1.409571 1 C s 34 1.233158 2 Cl s 81 1.233375 4 Cl s 24 -1.176691 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.167556D+00 MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.672957 1 C s 35 -4.658927 2 Cl s 82 -4.657137 4 Cl s 14 -3.883210 1 C s 27 -2.782965 1 C dyy 6 -2.074486 1 C s 11 1.914563 1 C px 51 1.867642 2 Cl s 98 1.867193 4 Cl s 12 -1.300461 1 C py Vector 65 Occ=0.000000D+00 E= 1.203031D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.973990 2 Cl s 82 -4.975852 4 Cl s 13 4.128206 1 C pz 11 -1.905465 1 C px 26 1.709484 1 C dxz 97 1.594407 4 Cl pz 48 -1.353664 2 Cl px 34 -1.286021 2 Cl s 81 1.286429 4 Cl s 28 1.060400 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.255234D+00 MO Center= -3.8D-01, 8.5D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.861717 1 C s 26 -2.540799 1 C dxz 68 2.095969 3 H s 35 -2.048225 2 Cl s 82 -2.047103 4 Cl s 24 -2.030538 1 C dxx 27 -1.833450 1 C dyy 6 -1.802966 1 C s 69 -1.531254 3 H s 28 1.384428 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.342773D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.021505 1 C dyz 26 -1.808251 1 C dxz 29 -1.799691 1 C dzz 25 -1.757918 1 C dxy 76 -1.269090 3 H pz 24 1.219555 1 C dxx 63 1.137179 2 Cl dxz 113 1.138020 4 Cl dzz 94 -1.039892 4 Cl pz 13 -0.910583 1 C pz Vector 68 Occ=0.000000D+00 E= 1.412309D+00 MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.372373 1 C s 68 4.223643 3 H s 6 -4.156739 1 C s 29 -3.600056 1 C dzz 24 -3.365479 1 C dxx 27 -3.277921 1 C dyy 25 2.112806 1 C dxy 75 -1.901284 3 H py 69 1.808062 3 H s 35 1.708384 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504170D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.077983 1 C s 68 -2.896521 3 H s 14 -2.768528 1 C s 29 -2.710071 1 C dzz 69 -2.540361 3 H s 24 -1.991208 1 C dxx 27 -1.597533 1 C dyy 11 -1.465578 1 C px 12 1.470535 1 C py 26 1.360882 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.754891D+00 MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.440276 2 Cl s 82 -11.440302 4 Cl s 51 -5.084831 2 Cl s 98 5.085089 4 Cl s 61 -3.584364 2 Cl dxx 64 -3.571646 2 Cl dyy 113 3.573735 4 Cl dzz 108 3.543037 4 Cl dxx 111 3.558323 4 Cl dyy 66 -3.519157 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.774588D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.121805 2 Cl s 82 11.122348 4 Cl s 14 7.091224 1 C s 10 -5.477436 1 C s 51 -4.412314 2 Cl s 98 -4.412727 4 Cl s 113 -3.653787 4 Cl dzz 61 -3.549833 2 Cl dxx 66 -3.545188 2 Cl dzz 64 -3.430336 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.258325D+00 MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.313132 2 Cl py 93 -1.273986 4 Cl py 43 1.240368 2 Cl py 90 1.202796 4 Cl py 49 0.725934 2 Cl py 96 0.718387 4 Cl py 92 -0.613637 4 Cl px 89 0.585371 4 Cl px 14 -0.544240 1 C s 45 -0.537122 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.270921D+00 MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.437798 4 Cl px 89 1.340684 4 Cl px 47 1.086874 2 Cl pz 44 -0.960124 2 Cl pz 95 0.923389 4 Cl px 42 -0.828531 2 Cl px 45 0.817361 2 Cl px 48 -0.633443 2 Cl px 50 -0.622831 2 Cl pz 46 0.604605 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308672D+00 MO Center= 2.3D-01, -4.3D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.453917 4 Cl py 90 -1.306971 4 Cl py 46 -1.162528 2 Cl py 43 1.082264 2 Cl py 47 0.922201 2 Cl pz 96 -0.828689 4 Cl py 44 -0.773070 2 Cl pz 49 0.691776 2 Cl py 84 0.510456 4 Cl py 50 -0.500807 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.321783D+00 MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.248686 4 Cl px 89 -1.131729 4 Cl px 47 1.083629 2 Cl pz 44 -1.027547 2 Cl pz 68 0.887466 3 H s 45 0.792625 2 Cl px 95 -0.696906 4 Cl px 50 -0.669020 2 Cl pz 42 -0.662655 2 Cl px 93 -0.615094 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365786D+00 MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.259609 4 Cl pz 45 -1.054096 2 Cl px 91 -1.049040 4 Cl pz 42 0.886333 2 Cl px 97 -0.652121 4 Cl pz 46 0.611885 2 Cl py 57 -0.582718 2 Cl dxz 13 0.570740 1 C pz 43 -0.518205 2 Cl py 48 0.514249 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.383035D+00 MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.852660 1 C s 68 1.215271 3 H s 103 0.869179 4 Cl dxy 45 0.753882 2 Cl px 94 0.705150 4 Cl pz 56 0.638493 2 Cl dxy 42 -0.628137 2 Cl px 69 -0.594942 3 H s 91 -0.589853 4 Cl pz 109 -0.559699 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398983D+00 MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.923292 2 Cl dyz 103 0.657543 4 Cl dxy 65 -0.624887 2 Cl dyz 105 -0.594371 4 Cl dyy 68 0.535002 3 H s 102 0.528378 4 Cl dxx 109 -0.433341 4 Cl dxy 111 0.424782 4 Cl dyy 57 0.415814 2 Cl dxz 58 -0.399647 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.402596D+00 MO Center= 7.2D-02, -3.5D-02, 4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.152929 2 Cl dyz 103 -0.951651 4 Cl dxy 65 -0.732352 2 Cl dyz 109 0.619558 4 Cl dxy 105 0.429420 4 Cl dyy 56 0.400512 2 Cl dxy 93 -0.400758 4 Cl py 102 -0.402055 4 Cl dxx 46 0.395366 2 Cl py 57 0.386621 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.412992D+00 MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.809168 2 Cl s 98 -0.809081 4 Cl s 94 -0.801547 4 Cl pz 17 0.701240 1 C pz 103 -0.702096 4 Cl dxy 47 -0.643378 2 Cl pz 57 -0.638877 2 Cl dxz 63 0.561273 2 Cl dxz 91 0.559550 4 Cl pz 56 0.540285 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.461371D+00 MO Center= -8.4D-03, 8.0D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.443092 1 C s 35 -0.994038 2 Cl s 82 -0.993924 4 Cl s 57 -0.907378 2 Cl dxz 94 -0.871745 4 Cl pz 68 -0.853679 3 H s 70 0.704402 3 H s 103 0.689614 4 Cl dxy 45 -0.675484 2 Cl px 91 0.654370 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.494269D+00 MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.156284 4 Cl dyz 112 -1.042514 4 Cl dyz 56 -0.883509 2 Cl dxy 62 0.768091 2 Cl dxy 28 -0.721063 1 C dyz 104 0.610740 4 Cl dxz 110 -0.500567 4 Cl dxz 59 0.470673 2 Cl dyz 55 -0.467864 2 Cl dxx 61 0.459493 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.532053D+00 MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.039726 4 Cl dyz 112 -0.892121 4 Cl dyz 104 0.871797 4 Cl dxz 110 -0.820778 4 Cl dxz 59 -0.806875 2 Cl dyz 65 0.694897 2 Cl dyz 10 -0.631935 1 C s 12 -0.543771 1 C py 61 -0.536315 2 Cl dxx 55 0.532917 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.547075D+00 MO Center= 8.8D-02, -3.2D-02, 4.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.734977 3 H s 10 1.698834 1 C s 35 -1.650743 2 Cl s 82 -1.651287 4 Cl s 66 0.929782 2 Cl dzz 56 -0.778651 2 Cl dxy 6 -0.716589 1 C s 104 0.712461 4 Cl dxz 108 0.702257 4 Cl dxx 110 -0.692793 4 Cl dxz Vector 85 Occ=0.000000D+00 E= 2.571394D+00 MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.038552 4 Cl dxz 110 -0.869176 4 Cl dxz 60 0.689902 2 Cl dzz 35 -0.677264 2 Cl s 63 0.679599 2 Cl dxz 82 0.677051 4 Cl s 57 -0.661242 2 Cl dxz 106 -0.654651 4 Cl dyz 112 0.618693 4 Cl dyz 64 0.552056 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.737506D+00 MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.724627 2 Cl s 82 -4.725016 4 Cl s 13 2.344107 1 C pz 111 1.278765 4 Cl dyy 34 -1.213497 2 Cl s 81 1.213663 4 Cl s 108 1.202811 4 Cl dxx 94 1.158674 4 Cl pz 11 -1.081909 1 C px 64 -1.077413 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.765438D+00 MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.223596 3 H s 12 -1.592860 1 C py 35 -1.217932 2 Cl s 82 -1.214875 4 Cl s 67 -1.140728 3 H s 70 -1.065119 3 H s 16 0.981336 1 C py 6 -0.904303 1 C s 7 0.905177 1 C px 11 0.905084 1 C px Vector 88 Occ=0.000000D+00 E= 2.782483D+00 MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.796361 1 C s 35 -2.662336 2 Cl s 82 -2.663008 4 Cl s 11 1.497815 1 C px 68 1.258985 3 H s 8 -1.114582 1 C py 14 -1.034571 1 C s 63 0.852580 2 Cl dxz 51 0.789478 2 Cl s 98 0.789617 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.020909D+00 MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.659575 3 H s 35 2.270363 2 Cl s 82 2.270692 4 Cl s 10 -2.151620 1 C s 94 -1.987034 4 Cl pz 29 -1.929789 1 C dzz 6 -1.564901 1 C s 45 -1.557048 2 Cl px 14 1.150007 1 C s 91 1.019142 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.259558D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.278292 3 H s 10 -2.353632 1 C s 25 1.714299 1 C dxy 14 1.619798 1 C s 35 1.426267 2 Cl s 82 1.426935 4 Cl s 19 -1.160670 1 C dxy 26 -1.037147 1 C dxz 28 1.034995 1 C dyz 7 0.847864 1 C px Vector 91 Occ=0.000000D+00 E= 3.277641D+00 MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.004640 1 C pz 94 1.670787 4 Cl pz 26 1.387349 1 C dxz 45 -1.319790 2 Cl px 13 1.234437 1 C pz 5 -1.148156 1 C pz 29 1.077421 1 C dzz 113 -1.063545 4 Cl dzz 7 -0.925241 1 C px 63 -0.908164 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.330641D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.157846 3 H s 27 -1.214461 1 C dyy 6 -1.154254 1 C s 11 1.122904 1 C px 10 1.061143 1 C s 35 -0.976729 2 Cl s 82 -0.976715 4 Cl s 20 -0.799055 1 C dxz 18 -0.768384 1 C dxx 29 -0.756338 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.357580D+00 MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.488601 1 C dyz 28 -1.166214 1 C dyz 20 0.908174 1 C dxz 35 -0.848215 2 Cl s 82 0.848484 4 Cl s 26 -0.688576 1 C dxz 13 -0.481612 1 C pz 19 -0.451798 1 C dxy 18 -0.438254 1 C dxx 25 0.362217 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.475566D+00 MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.386971 3 H s 8 -2.029417 1 C py 6 -1.964073 1 C s 7 1.956197 1 C px 10 1.919450 1 C s 27 -1.545014 1 C dyy 26 -1.475485 1 C dxz 9 1.385350 1 C pz 28 1.330795 1 C dyz 75 -1.291556 3 H py Vector 95 Occ=0.000000D+00 E= 3.496373D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.647814 2 Cl s 82 -1.649336 4 Cl s 20 -0.957353 1 C dxz 113 0.909591 4 Cl dzz 34 0.897659 2 Cl s 81 -0.898356 4 Cl s 9 -0.843125 1 C pz 23 -0.776576 1 C dzz 51 -0.776282 2 Cl s 98 0.776884 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513846D+00 MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.520019 1 C s 6 -1.536079 1 C s 35 -1.543457 2 Cl s 82 -1.542151 4 Cl s 113 1.256764 4 Cl dzz 24 -1.239132 1 C dxx 27 -1.137353 1 C dyy 68 1.116452 3 H s 94 -1.021033 4 Cl pz 20 0.911590 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.964893D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.834694 3 H px 72 0.808643 3 H py 74 -0.700285 3 H px 14 0.662636 1 C s 75 -0.658904 3 H py 10 0.438081 1 C s 24 -0.394245 1 C dxx 21 -0.384687 1 C dyy 51 -0.384147 2 Cl s 98 -0.384256 4 Cl s Vector 98 Occ=0.000000D+00 E= 4.022835D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.147850 2 Cl s 81 1.148234 4 Cl s 13 1.132352 1 C pz 73 1.068765 3 H pz 76 -1.050270 3 H pz 28 0.664353 1 C dyz 22 -0.542420 1 C dyz 11 -0.522762 1 C px 71 -0.493510 3 H px 74 0.484964 3 H px Vector 99 Occ=0.000000D+00 E= 4.494083D+00 MO Center= 6.4D-02, -1.0D-02, 3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.491897 2 Cl s 82 7.491221 4 Cl s 34 4.823640 2 Cl s 81 4.823056 4 Cl s 14 3.699365 1 C s 113 -3.106599 4 Cl dzz 61 -3.026989 2 Cl dxx 66 -3.029101 2 Cl dzz 108 -2.949187 4 Cl dxx 64 -2.929035 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.575178D+00 MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.194622 2 Cl s 82 -8.195432 4 Cl s 34 4.704345 2 Cl s 81 -4.704690 4 Cl s 108 3.094551 4 Cl dxx 111 3.102335 4 Cl dyy 64 -3.074879 2 Cl dyy 66 -3.028616 2 Cl dzz 61 -2.961161 2 Cl dxx 51 -2.858379 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.759125D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.999490 2 Cl s 82 1.999951 4 Cl s 10 -1.757653 1 C s 34 1.282854 2 Cl s 81 1.283036 4 Cl s 69 1.207680 3 H s 19 -0.984590 1 C dxy 72 0.836456 3 H py 111 -0.767076 4 Cl dyy 22 -0.744879 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.640654D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.675041 1 C s 10 6.561076 1 C s 18 -3.208141 1 C dxx 21 -3.204080 1 C dyy 23 -3.210511 1 C dzz 24 -2.486929 1 C dxx 27 -2.488376 1 C dyy 29 -2.494956 1 C dzz 2 -1.847729 1 C s 14 -1.638998 1 C s Vector 103 Occ=0.000000D+00 E= 1.433752D+01 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.407127 2 Cl s 81 3.407362 4 Cl s 35 3.347801 2 Cl s 82 3.348142 4 Cl s 32 -2.229256 2 Cl s 79 -2.229422 4 Cl s 55 -1.805358 2 Cl dxx 58 -1.804859 2 Cl dyy 60 -1.803899 2 Cl dzz 102 -1.803541 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437117D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533645 2 Cl s 82 -3.533464 4 Cl s 34 3.396002 2 Cl s 81 -3.395743 4 Cl s 32 -2.231006 2 Cl s 79 2.230840 4 Cl s 55 -1.824184 2 Cl dxx 58 -1.819311 2 Cl dyy 60 -1.820744 2 Cl dzz 107 1.827510 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589921D+01 MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.255831 2 Cl py 37 2.232438 2 Cl py 87 2.229522 4 Cl py 84 2.206384 4 Cl py 43 -1.582562 2 Cl py 90 -1.563919 4 Cl py 86 0.959946 4 Cl px 83 0.949964 4 Cl px 39 0.909189 2 Cl px 36 0.899698 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.592129D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.361256 4 Cl px 83 2.337241 4 Cl px 89 -1.659298 4 Cl px 41 -1.619322 2 Cl pz 38 -1.602833 2 Cl pz 39 -1.524709 2 Cl px 36 -1.509231 2 Cl px 44 1.138143 2 Cl pz 42 1.071145 2 Cl px 40 -0.988700 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599830D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.372336 4 Cl py 84 2.349982 4 Cl py 40 -2.013020 2 Cl py 37 -1.993979 2 Cl py 90 -1.678640 4 Cl py 43 1.422651 2 Cl py 41 1.369194 2 Cl pz 38 1.356404 2 Cl pz 44 -0.971279 2 Cl pz 93 0.903373 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610969D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.247788 4 Cl px 83 2.229056 4 Cl px 41 1.935358 2 Cl pz 38 1.919105 2 Cl pz 89 -1.605442 4 Cl px 39 1.401632 2 Cl px 36 1.390107 2 Cl px 44 -1.379510 2 Cl pz 42 -1.004499 2 Cl px 87 -0.960622 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678056D+01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477604 4 Cl pz 88 2.481629 4 Cl pz 36 -1.935073 2 Cl px 39 -1.938175 2 Cl px 91 -1.888533 4 Cl pz 42 1.474981 2 Cl px 94 1.322532 4 Cl pz 38 1.225837 2 Cl pz 41 1.227843 2 Cl pz 45 -1.028781 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750174D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536505 4 Cl pz 88 2.525622 4 Cl pz 91 -2.009420 4 Cl pz 36 1.855303 2 Cl px 39 1.847275 2 Cl px 38 -1.555291 2 Cl pz 41 -1.548770 2 Cl pz 94 1.555976 4 Cl pz 42 -1.471445 2 Cl px 44 1.229224 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404282D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.729481 1 C s 6 5.358649 1 C s 2 -4.391889 1 C s 29 -2.784970 1 C dzz 24 -2.715470 1 C dxx 27 -2.671691 1 C dyy 18 -2.642533 1 C dxx 23 -2.649507 1 C dzz 21 -2.635136 1 C dyy 1 2.513411 1 C s Vector 112 Occ=0.000000D+00 E= 2.213433D+02 MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398900 2 Cl s 78 1.399023 4 Cl s 32 -1.246585 2 Cl s 79 -1.246695 4 Cl s 30 -1.099729 2 Cl s 77 -1.099825 4 Cl s 34 0.775625 2 Cl s 35 0.772413 2 Cl s 81 0.775689 4 Cl s 82 0.772501 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213710D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399246 2 Cl s 78 -1.399123 4 Cl s 32 -1.247940 2 Cl s 79 1.247831 4 Cl s 30 -1.099872 2 Cl s 77 1.099775 4 Cl s 35 0.806959 2 Cl s 82 -0.806906 4 Cl s 34 0.771467 2 Cl s 81 -0.771397 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 0.997 0.997 0.987 0.987 0.981 0.981 0.998 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.948 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.983 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.959 0.960 0.955 0.845 0.870 0.994 0.995 0.998 0.986 0.984 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 51 overlap 0.994 0.964 0.876 0.861 0.992 0.949 0.992 0.998 0.988 0.936 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.996 0.996 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.995 1.000 0.767 1.000 0.768 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) center of mass -------------- x = 0.03450753 y = -0.02372568 z = 0.02158374 moments of inertia (a.u.) ------------------ 460.570166496110 57.357094500594 181.064827434085 57.357094500594 546.745989151125 -94.103114819491 181.064827434085 -94.103114819491 144.858855587638 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 -0.223911 0.354233 -0.600164 0.022021 1 0 1 0 0.258969 0.124538 0.142361 -0.007930 1 0 0 1 -0.164786 0.133621 -0.311146 0.012740 2 2 0 0 -22.803068 -42.506260 -39.457180 59.160372 2 1 1 0 -0.945130 14.405053 14.696482 -30.046665 2 1 0 1 0.395574 43.292142 43.227893 -86.124461 2 0 2 0 -23.249901 -20.310240 -18.797921 15.858260 2 0 1 1 -0.418315 -22.643030 -22.146138 44.370853 2 0 0 2 -22.891592 -118.313435 -115.422787 210.844630 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.119106 0.358993 -0.601881 0.000158 0.000402 -0.000002 2 Cl 1.402032 -0.698904 -2.309387 0.000017 -0.000140 -0.000015 3 H -2.320199 1.743166 -1.485234 -0.000151 -0.000139 -0.000042 4 Cl -0.869276 0.469195 2.609931 -0.000023 -0.000122 0.000060 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 6.53 | ---------------------------------------- | WALL | 0.01 | 6.53 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -959.03100402 -1.6D-06 0.00007 0.00004 0.00100 0.00187 84.1 ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.70579 0.00007 2 Stretch 1 3 1.07657 0.00001 3 Stretch 1 4 1.70575 0.00005 4 Bend 2 1 3 117.06735 0.00003 5 Bend 2 1 4 118.58134 -0.00004 6 Bend 3 1 4 117.07395 0.00003 7 Torsion 2 1 3 4 -149.83354 -0.00002 8 Torsion 2 1 4 3 149.36469 0.00004 9 Torsion 3 1 2 4 149.36669 0.00004 10 Torsion 2 4 1 3 -149.36469 -0.00004 11 Torsion 3 2 1 4 -149.36669 -0.00004 12 Torsion 2 3 1 4 149.83354 0.00002 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 84.2 Time prior to 1st pass: 84.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.0310042415 -1.08D+03 5.98D-06 2.23D-07 86.5 5.41D-06 1.96D-07 d= 0,ls=0.0,diis 2 -959.0310044469 -2.05D-07 2.15D-06 1.49D-08 88.9 1.48D-06 1.17D-08 Total DFT energy = -959.031004446909 One electron energy = -1572.469808828282 Coulomb energy = 549.749742304765 Exchange-Corr. energy = -62.198149490338 Nuclear repulsion energy = 125.887211566945 Numeric. integr. density = 40.999999413204 Total iterative time = 4.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027040D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.652775 4 Cl s 77 0.410685 4 Cl s 31 -0.039499 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027040D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.652775 2 Cl s 30 0.410685 2 Cl s 78 0.039500 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.066682D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566541 1 C s 2 0.453591 1 C s 10 0.048167 1 C s 6 0.029059 1 C s Vector 4 Occ=1.000000D+00 E=-9.845294D+00 MO Center= -5.0D-02, 3.7D-02, 4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.499629 4 Cl s 79 0.404346 4 Cl s 33 -0.359997 2 Cl s 32 -0.291332 2 Cl s 78 -0.265718 4 Cl s 31 0.191452 2 Cl s 77 -0.098958 4 Cl s 30 0.071300 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845287D+00 MO Center= 3.3D-01, -1.6D-01, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.499599 2 Cl s 32 0.404355 2 Cl s 80 0.359956 4 Cl s 79 0.291345 4 Cl s 31 -0.265720 2 Cl s 78 -0.191454 4 Cl s 30 -0.098959 2 Cl s 77 -0.071301 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.569978D+00 MO Center= -3.7D-01, 2.0D-01, 1.2D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.172397 4 Cl pz 88 0.317805 4 Cl pz 36 -0.272689 2 Cl px 38 0.174589 2 Cl pz 84 0.161607 4 Cl py 83 0.148175 4 Cl px 37 0.073983 2 Cl py 39 -0.073912 2 Cl px 41 0.047320 2 Cl pz 87 0.043806 4 Cl py Vector 7 Occ=1.000000D+00 E=-7.569976D+00 MO Center= 6.6D-01, -3.3D-01, -1.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.979053 2 Cl px 38 -0.627266 2 Cl pz 85 0.326532 4 Cl pz 37 -0.265726 2 Cl py 39 0.265397 2 Cl px 41 -0.170040 2 Cl pz 88 0.088525 4 Cl pz 40 -0.072035 2 Cl py 84 0.045018 4 Cl py 83 0.041168 4 Cl px Vector 8 Occ=1.000000D+00 E=-7.565446D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.005744 4 Cl py 83 0.679005 4 Cl px 87 0.272539 4 Cl py 85 -0.224106 4 Cl pz 86 0.183999 4 Cl px 37 0.101939 2 Cl py 88 -0.060732 4 Cl pz 36 0.042200 2 Cl px 90 0.036156 4 Cl py 40 0.027622 2 Cl py Vector 9 Occ=1.000000D+00 E=-7.565444D+00 MO Center= 7.3D-01, -3.6D-01, -1.2D+00, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.117522 2 Cl py 36 0.461664 2 Cl px 40 0.302831 2 Cl py 38 0.246585 2 Cl pz 39 0.125101 2 Cl px 84 -0.091824 4 Cl py 41 0.066821 2 Cl pz 83 -0.061892 4 Cl px 43 0.040273 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563412D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 8.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.021293 4 Cl px 84 -0.696861 4 Cl py 86 0.276720 4 Cl px 87 -0.188816 4 Cl py 38 -0.062141 2 Cl pz 89 0.036751 4 Cl px 85 -0.033020 4 Cl pz 36 -0.032387 2 Cl px 37 0.027011 2 Cl py 90 -0.025058 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563410D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 8.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.022509 2 Cl pz 36 0.533950 2 Cl px 37 -0.446229 2 Cl py 41 0.277051 2 Cl pz 39 0.144673 2 Cl px 40 -0.120906 2 Cl py 83 0.061990 4 Cl px 84 -0.042369 4 Cl py 44 0.036778 2 Cl pz Vector 12 Occ=1.000000D+00 E=-1.031503D+00 MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.391704 2 Cl s 81 0.391733 4 Cl s 6 0.289942 1 C s 33 -0.228139 2 Cl s 80 -0.228156 4 Cl s 35 0.126565 2 Cl s 82 0.126576 4 Cl s 32 -0.117700 2 Cl s 79 -0.117709 4 Cl s 2 -0.104392 1 C s Vector 13 Occ=1.000000D+00 E=-9.516210D-01 MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481547 2 Cl s 81 -0.481522 4 Cl s 33 -0.279304 2 Cl s 80 0.279289 4 Cl s 35 0.174849 2 Cl s 82 -0.174840 4 Cl s 32 -0.144168 2 Cl s 79 0.144160 4 Cl s 9 -0.095753 1 C pz 51 0.081544 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.349949D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.420777 1 C s 34 -0.274512 2 Cl s 81 -0.274513 4 Cl s 35 -0.170377 2 Cl s 82 -0.170377 4 Cl s 10 0.163301 1 C s 33 0.161930 2 Cl s 80 0.161930 4 Cl s 2 -0.134388 1 C s 68 0.129627 3 H s Vector 15 Occ=1.000000D+00 E=-5.685982D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219407 2 Cl pz 94 -0.200367 4 Cl pz 68 -0.191567 3 H s 7 0.173355 1 C px 8 -0.167717 1 C py 38 -0.141899 2 Cl pz 85 0.129323 4 Cl pz 67 -0.125966 3 H s 9 0.119881 1 C pz 3 0.113080 1 C px Vector 16 Occ=1.000000D+00 E=-5.368639D-01 MO Center= 1.3D-02, -1.1D-02, 8.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.307624 4 Cl pz 45 0.289040 2 Cl px 9 0.230779 1 C pz 85 0.199266 4 Cl pz 36 -0.185250 2 Cl px 35 0.146682 2 Cl s 82 -0.146672 4 Cl s 91 -0.147241 4 Cl pz 5 0.138233 1 C pz 42 0.136647 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.946549D-01 MO Center= -1.6D-01, -3.9D-04, -7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266602 2 Cl py 93 0.229840 4 Cl py 92 0.198954 4 Cl px 8 0.190469 1 C py 37 -0.163168 2 Cl py 7 0.159051 1 C px 84 -0.140813 4 Cl py 12 0.128988 1 C py 11 0.128310 1 C px 49 0.128727 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.154753D-01 MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385187 2 Cl py 93 -0.383499 4 Cl py 96 -0.235881 4 Cl py 37 -0.234529 2 Cl py 49 0.235446 2 Cl py 84 0.233378 4 Cl py 43 0.178543 2 Cl py 90 -0.177687 4 Cl py 92 -0.152741 4 Cl px 45 0.149479 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.054289D-01 MO Center= 3.2D-02, -4.5D-03, 1.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296503 4 Cl px 45 0.239448 2 Cl px 47 0.233294 2 Cl pz 93 -0.216036 4 Cl py 95 0.191573 4 Cl px 46 -0.186719 2 Cl py 83 -0.182453 4 Cl px 50 0.161760 2 Cl pz 36 -0.148944 2 Cl px 38 -0.141966 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.935243D-01 MO Center= 9.0D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398500 2 Cl pz 92 -0.374439 4 Cl px 50 0.256766 2 Cl pz 95 -0.247050 4 Cl px 38 -0.243961 2 Cl pz 83 0.224512 4 Cl px 44 0.185821 2 Cl pz 89 -0.170488 4 Cl px 93 0.153494 4 Cl py 45 0.135329 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.791128D-01 MO Center= -3.2D-01, 1.8D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336538 1 C py 8 0.303408 1 C py 93 -0.242365 4 Cl py 46 -0.230335 2 Cl py 11 0.224190 1 C px 96 -0.208492 4 Cl py 49 -0.204211 2 Cl py 4 0.199716 1 C py 7 0.198624 1 C px 45 -0.177747 2 Cl px Vector 22 Occ=0.000000D+00 E= 1.299618D-03 MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.718950 3 H s 14 -2.058600 1 C s 16 -0.994057 1 C py 15 0.847829 1 C px 17 0.627572 1 C pz 51 -0.479459 2 Cl s 98 -0.479579 4 Cl s 10 -0.374740 1 C s 35 0.223862 2 Cl s 82 0.223872 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.951196D-02 MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.115908 1 C s 51 -3.678774 2 Cl s 98 -3.678855 4 Cl s 15 1.842527 1 C px 101 1.717952 4 Cl pz 52 1.187393 2 Cl px 54 -1.161945 2 Cl pz 17 1.027229 1 C pz 16 -0.743279 1 C py 70 0.619514 3 H s Vector 24 Occ=0.000000D+00 E= 3.467507D-02 MO Center= 7.1D-02, 3.3D-03, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.446767 2 Cl s 98 -4.446975 4 Cl s 17 3.206612 1 C pz 101 2.088523 4 Cl pz 52 -1.723984 2 Cl px 15 -1.480511 1 C px 54 1.001773 2 Cl pz 16 0.761424 1 C py 53 0.690028 2 Cl py 35 -0.464043 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.571802D-02 MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.050307 1 C s 10 -2.575460 1 C s 70 -1.819368 3 H s 51 -1.575751 2 Cl s 98 -1.575518 4 Cl s 101 0.910709 4 Cl pz 52 0.844710 2 Cl px 97 -0.598201 4 Cl pz 48 -0.524267 2 Cl px 53 -0.524344 2 Cl py Vector 26 Occ=0.000000D+00 E= 6.461319D-02 MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.223240 1 C s 51 -1.703910 2 Cl s 98 -1.703900 4 Cl s 15 1.150674 1 C px 52 0.561975 2 Cl px 17 0.491590 1 C pz 100 0.477172 4 Cl py 101 0.412307 4 Cl pz 53 0.327262 2 Cl py 49 -0.318172 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.286037D-02 MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.376045 1 C pz 51 1.328701 2 Cl s 98 -1.329029 4 Cl s 15 -0.635197 1 C px 99 -0.599178 4 Cl px 52 0.552428 2 Cl px 54 0.399036 2 Cl pz 100 0.360099 4 Cl py 53 -0.336041 2 Cl py 95 0.333879 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.274396D-02 MO Center= 7.1D-02, -1.9D-01, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.476955 1 C s 51 -4.645941 2 Cl s 98 -4.645907 4 Cl s 15 3.471137 1 C px 17 1.906117 1 C pz 54 -1.546433 2 Cl pz 10 -1.491639 1 C s 99 -1.316145 4 Cl px 16 -1.278205 1 C py 101 0.706155 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.795874D-02 MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.341158 2 Cl py 100 -1.298925 4 Cl py 99 -0.645036 4 Cl px 49 -0.569236 2 Cl py 52 0.562815 2 Cl px 96 0.545335 4 Cl py 95 0.255169 4 Cl px 48 -0.208671 2 Cl px 101 0.123639 4 Cl pz 51 0.087268 2 Cl s Vector 30 Occ=0.000000D+00 E= 1.016813D-01 MO Center= -8.3D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.565049 2 Cl s 98 2.565155 4 Cl s 70 -2.063992 3 H s 15 -2.020682 1 C px 14 -2.004117 1 C s 10 -1.496147 1 C s 100 1.241907 4 Cl py 53 1.162659 2 Cl py 17 -0.765261 1 C pz 16 -0.706536 1 C py Vector 31 Occ=0.000000D+00 E= 1.115405D-01 MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.084042 1 C py 14 1.926212 1 C s 51 -1.545865 2 Cl s 98 -1.544905 4 Cl s 53 1.180793 2 Cl py 100 0.970383 4 Cl py 70 0.876229 3 H s 99 0.774280 4 Cl px 10 0.708092 1 C s 97 0.685574 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.124063D-01 MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.275563 1 C pz 51 3.012159 2 Cl s 98 -3.013025 4 Cl s 15 -1.512262 1 C px 54 -1.301243 2 Cl pz 99 1.195846 4 Cl px 97 0.886361 4 Cl pz 16 0.777372 1 C py 48 -0.634723 2 Cl px 13 0.630887 1 C pz Vector 33 Occ=0.000000D+00 E= 1.380501D-01 MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.305345 1 C pz 51 2.421745 2 Cl s 98 -2.420860 4 Cl s 99 1.809907 4 Cl px 15 -1.526481 1 C px 52 -1.526226 2 Cl px 54 -1.216461 2 Cl pz 13 -0.939232 1 C pz 48 0.850589 2 Cl px 16 0.785162 1 C py Vector 34 Occ=0.000000D+00 E= 1.439872D-01 MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.707186 3 H s 14 -4.312284 1 C s 16 -4.243703 1 C py 15 3.519120 1 C px 51 -2.863246 2 Cl s 98 -2.863647 4 Cl s 17 2.632857 1 C pz 10 1.331989 1 C s 35 1.149074 2 Cl s 82 1.149154 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.575648D-01 MO Center= -4.4D-02, -2.3D-02, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.756665 1 C s 51 -11.477266 2 Cl s 98 -11.477309 4 Cl s 101 4.030346 4 Cl pz 52 3.049748 2 Cl px 15 2.701047 1 C px 35 2.637760 2 Cl s 82 2.637784 4 Cl s 70 -2.272346 3 H s 54 -2.188509 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.917572D-01 MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.527269 2 Cl s 98 -13.528019 4 Cl s 17 7.689716 1 C pz 101 4.218543 4 Cl pz 52 -3.781061 2 Cl px 15 -3.550048 1 C px 35 -3.397018 2 Cl s 82 3.397154 4 Cl s 16 1.825517 1 C py 54 1.571498 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.956849D-01 MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.748099 3 H s 16 -3.462756 1 C py 70 2.869554 3 H s 10 -2.839418 1 C s 15 2.277772 1 C px 17 1.873152 1 C pz 51 -1.842384 2 Cl s 98 -1.839979 4 Cl s 14 -1.722700 1 C s 12 -0.972455 1 C py Vector 38 Occ=0.000000D+00 E= 3.784054D-01 MO Center= 4.7D-02, -9.1D-03, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.105257 1 C s 10 3.257080 1 C s 69 -2.111521 3 H s 51 -1.883750 2 Cl s 98 -1.883820 4 Cl s 35 1.814197 2 Cl s 82 1.814321 4 Cl s 6 -1.388594 1 C s 101 1.241199 4 Cl pz 52 1.097506 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.983721D-01 MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.849814 2 Cl s 82 -1.849693 4 Cl s 97 1.270757 4 Cl pz 101 -1.270694 4 Cl pz 54 -1.140116 2 Cl pz 48 -0.937350 2 Cl px 51 -0.896898 2 Cl s 98 0.896774 4 Cl s 50 0.856140 2 Cl pz 52 0.726242 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.126267D-01 MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.617593 2 Cl py 35 0.603957 2 Cl s 82 -0.603770 4 Cl s 97 0.559306 4 Cl pz 112 -0.541185 4 Cl dyz 54 -0.504685 2 Cl pz 101 -0.498384 4 Cl pz 62 0.488670 2 Cl dxy 53 -0.467635 2 Cl py 28 0.461906 1 C dyz Vector 41 Occ=0.000000D+00 E= 4.144905D-01 MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.834880 1 C s 14 -6.533227 1 C s 6 -3.762121 1 C s 24 -2.117377 1 C dxx 27 -1.959000 1 C dyy 70 1.958280 3 H s 29 -1.933341 1 C dzz 97 1.517943 4 Cl pz 11 1.297535 1 C px 51 1.296552 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.474547D-01 MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.264294 3 H s 69 -2.195061 3 H s 16 2.174897 1 C py 35 -2.067097 2 Cl s 82 -2.067036 4 Cl s 15 -1.729348 1 C px 51 1.641304 2 Cl s 98 1.641360 4 Cl s 17 -1.314991 1 C pz 100 -1.154185 4 Cl py Vector 43 Occ=0.000000D+00 E= 4.533981D-01 MO Center= 6.2D-02, -7.9D-03, 3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.168275 1 C s 97 1.517745 4 Cl pz 48 1.214608 2 Cl px 51 -1.078696 2 Cl s 98 -1.078613 4 Cl s 15 1.059973 1 C px 35 -1.005298 2 Cl s 82 -1.005317 4 Cl s 70 0.966245 3 H s 49 -0.736139 2 Cl py Vector 44 Occ=0.000000D+00 E= 4.565113D-01 MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.704346 2 Cl s 82 1.704287 4 Cl s 51 -1.621140 2 Cl s 98 -1.621214 4 Cl s 14 1.438562 1 C s 95 1.274284 4 Cl px 15 1.004585 1 C px 49 0.998837 2 Cl py 50 0.848733 2 Cl pz 54 -0.847735 2 Cl pz Vector 45 Occ=0.000000D+00 E= 4.606675D-01 MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.425480 2 Cl s 98 -2.426510 4 Cl s 13 1.544452 1 C pz 50 1.441723 2 Cl pz 97 1.330900 4 Cl pz 17 1.026054 1 C pz 11 -0.713130 1 C px 95 -0.654304 4 Cl px 48 -0.625470 2 Cl px 99 0.612688 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.634335D-01 MO Center= 6.1D-02, -7.1D-02, 4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.109465 1 C s 70 -2.846303 3 H s 51 -2.275929 2 Cl s 69 -2.279258 3 H s 98 -2.274958 4 Cl s 16 1.506440 1 C py 35 1.074441 2 Cl s 82 1.074178 4 Cl s 95 0.720907 4 Cl px 48 0.692798 2 Cl px Vector 47 Occ=0.000000D+00 E= 4.747803D-01 MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.646862 1 C pz 48 -1.559062 2 Cl px 97 1.374391 4 Cl pz 49 1.115810 2 Cl py 95 1.066388 4 Cl px 99 -0.873385 4 Cl px 96 -0.862440 4 Cl py 11 -0.760335 1 C px 52 0.729254 2 Cl px 100 0.693275 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.853405D-01 MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.103258 2 Cl px 95 -0.996288 4 Cl px 96 -0.889478 4 Cl py 49 0.834485 2 Cl py 99 0.739416 4 Cl px 52 -0.657811 2 Cl px 53 -0.630491 2 Cl py 65 -0.586213 2 Cl dyz 100 0.588475 4 Cl py 13 -0.445243 1 C pz Vector 49 Occ=0.000000D+00 E= 5.089092D-01 MO Center= -3.2D-01, 8.4D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.870836 2 Cl s 98 -3.870727 4 Cl s 10 3.830702 1 C s 14 3.365601 1 C s 70 2.145479 3 H s 35 2.114165 2 Cl s 82 2.113971 4 Cl s 15 2.071714 1 C px 6 -1.450046 1 C s 17 1.215337 1 C pz Vector 50 Occ=0.000000D+00 E= 5.156694D-01 MO Center= -2.7D-01, -7.0D-02, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.123233 1 C py 12 -0.834659 1 C py 51 0.769698 2 Cl s 98 0.769832 4 Cl s 11 -0.636149 1 C px 70 -0.547807 3 H s 69 -0.507567 3 H s 68 0.501911 3 H s 14 -0.487198 1 C s 7 0.434018 1 C px Vector 51 Occ=0.000000D+00 E= 5.310077D-01 MO Center= 7.0D-02, 2.5D-02, 2.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.397957 2 Cl s 98 -5.398242 4 Cl s 35 -2.919406 2 Cl s 82 2.919458 4 Cl s 17 2.371824 1 C pz 101 1.457171 4 Cl pz 13 1.317507 1 C pz 52 -1.213136 2 Cl px 34 1.204674 2 Cl s 81 -1.204702 4 Cl s Vector 52 Occ=0.000000D+00 E= 5.386771D-01 MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.368128 2 Cl s 98 -1.368125 4 Cl s 49 0.974522 2 Cl py 96 -0.900193 4 Cl py 65 0.783220 2 Cl dyz 35 -0.743031 2 Cl s 82 0.742988 4 Cl s 17 0.610696 1 C pz 52 -0.543790 2 Cl px 100 0.522212 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.574324D-01 MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.166354 1 C s 14 -6.320514 1 C s 69 -4.349358 3 H s 35 -3.276741 2 Cl s 82 -3.276614 4 Cl s 51 3.258931 2 Cl s 98 3.259021 4 Cl s 6 -2.425772 1 C s 11 -1.857918 1 C px 12 1.732874 1 C py Vector 54 Occ=0.000000D+00 E= 5.744319D-01 MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.655048 1 C s 69 -1.749245 3 H s 10 1.610789 1 C s 35 1.567597 2 Cl s 82 1.567593 4 Cl s 12 1.435603 1 C py 51 -1.409277 2 Cl s 98 -1.409214 4 Cl s 52 0.692759 2 Cl px 34 -0.598332 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.343778D-01 MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.144604 1 C s 35 8.898252 2 Cl s 82 8.897805 4 Cl s 10 -6.917311 1 C s 51 -5.846847 2 Cl s 98 -5.846510 4 Cl s 34 -3.014208 2 Cl s 81 -3.014050 4 Cl s 6 2.313607 1 C s 11 -1.979166 1 C px Vector 56 Occ=0.000000D+00 E= 6.450442D-01 MO Center= -1.5D-02, 1.5D-03, -7.4D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.036862 2 Cl s 82 -9.037643 4 Cl s 51 -6.648360 2 Cl s 98 6.648907 4 Cl s 17 -3.432619 1 C pz 34 -3.178521 2 Cl s 81 3.178779 4 Cl s 101 -2.214774 4 Cl pz 13 2.176484 1 C pz 61 -1.886527 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.194707D-01 MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.652857 2 Cl s 82 -3.652861 4 Cl s 51 -3.105021 2 Cl s 98 3.105057 4 Cl s 17 -2.231994 1 C pz 13 2.009713 1 C pz 52 1.156128 2 Cl px 95 1.119889 4 Cl px 34 -1.077318 2 Cl s 81 1.077317 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.924185D-01 MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.273762 1 C py 68 -1.985927 3 H s 70 1.486316 3 H s 10 1.446447 1 C s 16 -1.428824 1 C py 35 1.064521 2 Cl s 82 1.064696 4 Cl s 14 -1.036795 1 C s 112 0.971834 4 Cl dyz 13 -0.883494 1 C pz Vector 59 Occ=0.000000D+00 E= 8.275549D-01 MO Center= -6.7D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.889876 2 Cl s 82 1.889326 4 Cl s 14 1.806347 1 C s 6 -1.707316 1 C s 68 1.511453 3 H s 10 1.356333 1 C s 11 1.184432 1 C px 27 -1.085717 1 C dyy 24 -0.940957 1 C dxx 12 -0.912220 1 C py Vector 60 Occ=0.000000D+00 E= 8.852457D-01 MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.466665 2 Cl s 82 -4.466489 4 Cl s 34 -1.862684 2 Cl s 81 1.862639 4 Cl s 51 -1.596361 2 Cl s 98 1.596333 4 Cl s 111 1.419764 4 Cl dyy 64 -1.308448 2 Cl dyy 97 1.302198 4 Cl pz 108 1.303444 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.316139D-01 MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.967609 1 C s 35 -4.730088 2 Cl s 82 -4.729912 4 Cl s 11 2.670915 1 C px 14 -2.099420 1 C s 34 1.444030 2 Cl s 81 1.443978 4 Cl s 51 1.374795 2 Cl s 98 1.374714 4 Cl s 13 1.273304 1 C pz Vector 62 Occ=0.000000D+00 E= 9.536734D-01 MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.949012 2 Cl s 82 -3.949723 4 Cl s 13 1.981641 1 C pz 34 -1.307116 2 Cl s 81 1.307336 4 Cl s 51 -1.221927 2 Cl s 98 1.222119 4 Cl s 48 -1.056873 2 Cl px 64 -1.036805 2 Cl dyy 28 -0.970740 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.062545D+00 MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.512917 1 C s 35 -4.055144 2 Cl s 82 -4.055378 4 Cl s 14 -3.553992 1 C s 25 -2.083448 1 C dxy 68 -1.908404 3 H s 6 -1.434371 1 C s 34 1.317783 2 Cl s 81 1.317854 4 Cl s 24 -1.173459 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.159902D+00 MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.021075 1 C s 35 -4.770850 2 Cl s 82 -4.770343 4 Cl s 14 -3.943494 1 C s 27 -2.860144 1 C dyy 6 -2.202363 1 C s 11 1.932610 1 C px 51 1.894302 2 Cl s 98 1.894168 4 Cl s 12 -1.360137 1 C py Vector 65 Occ=0.000000D+00 E= 1.200503D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.132649 2 Cl s 82 -5.133219 4 Cl s 13 4.243081 1 C pz 11 -1.958916 1 C px 26 1.688545 1 C dxz 97 1.634073 4 Cl pz 48 -1.400127 2 Cl px 34 -1.335958 2 Cl s 81 1.336084 4 Cl s 51 -1.067061 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.248417D+00 MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.037215 1 C s 26 -2.523367 1 C dxz 24 -2.079516 1 C dxx 35 -2.078750 2 Cl s 82 -2.078318 4 Cl s 68 2.061008 3 H s 6 -1.847182 1 C s 27 -1.842975 1 C dyy 69 -1.559909 3 H s 28 1.359997 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.334855D+00 MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.006941 1 C dyz 26 -1.798358 1 C dxz 29 -1.789031 1 C dzz 25 -1.746142 1 C dxy 76 -1.282059 3 H pz 24 1.212057 1 C dxx 63 1.133989 2 Cl dxz 113 1.118958 4 Cl dzz 94 -1.028403 4 Cl pz 13 -0.877857 1 C pz Vector 68 Occ=0.000000D+00 E= 1.403777D+00 MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.368604 1 C s 68 4.238687 3 H s 6 -4.196270 1 C s 29 -3.581553 1 C dzz 24 -3.369690 1 C dxx 27 -3.265303 1 C dyy 25 2.107196 1 C dxy 75 -1.936496 3 H py 69 1.845576 3 H s 35 1.653369 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.482980D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.261138 1 C s 68 -2.836771 3 H s 29 -2.790167 1 C dzz 14 -2.645448 1 C s 69 -2.586909 3 H s 24 -2.050737 1 C dxx 27 -1.655202 1 C dyy 11 -1.494705 1 C px 12 1.462169 1 C py 26 1.381244 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.756475D+00 MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.470577 2 Cl s 82 -11.470273 4 Cl s 51 -5.089778 2 Cl s 98 5.089733 4 Cl s 61 -3.591211 2 Cl dxx 64 -3.579866 2 Cl dyy 113 3.580765 4 Cl dzz 108 3.549926 4 Cl dxx 111 3.567606 4 Cl dyy 66 -3.527536 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.776425D+00 MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.168009 2 Cl s 82 11.168493 4 Cl s 14 7.117379 1 C s 10 -5.666591 1 C s 51 -4.417124 2 Cl s 98 -4.417389 4 Cl s 113 -3.662398 4 Cl dzz 61 -3.561992 2 Cl dxx 66 -3.550073 2 Cl dzz 64 -3.440754 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.250107D+00 MO Center= 6.2D-02, -4.2D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.301535 2 Cl py 93 -1.262932 4 Cl py 43 1.228875 2 Cl py 90 1.189486 4 Cl py 49 0.720679 2 Cl py 96 0.712346 4 Cl py 92 -0.630482 4 Cl px 14 -0.603186 1 C s 89 0.598081 4 Cl px 45 -0.555363 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267813D+00 MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.417533 4 Cl px 89 1.320206 4 Cl px 47 1.013993 2 Cl pz 95 0.911704 4 Cl px 44 -0.900049 2 Cl pz 42 -0.845071 2 Cl px 45 0.846534 2 Cl px 46 0.681831 2 Cl py 48 -0.644037 2 Cl px 43 -0.603812 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.304439D+00 MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.426557 4 Cl py 90 -1.279727 4 Cl py 46 -1.113574 2 Cl py 43 1.037258 2 Cl py 47 0.992954 2 Cl pz 44 -0.835602 2 Cl pz 96 -0.820534 4 Cl py 49 0.673775 2 Cl py 50 -0.541414 2 Cl pz 84 0.498999 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.319448D+00 MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.229733 4 Cl px 89 -1.114411 4 Cl px 47 1.081095 2 Cl pz 44 -1.025889 2 Cl pz 68 0.867440 3 H s 45 0.768696 2 Cl px 95 -0.688341 4 Cl px 50 -0.666896 2 Cl pz 42 -0.640328 2 Cl px 93 -0.625675 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365724D+00 MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.227532 4 Cl pz 45 -1.035293 2 Cl px 91 -1.024531 4 Cl pz 42 0.871879 2 Cl px 97 -0.621146 4 Cl pz 46 0.607915 2 Cl py 57 -0.607114 2 Cl dxz 13 0.579916 1 C pz 43 -0.516032 2 Cl py 48 0.495889 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.377705D+00 MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.773047 1 C s 68 1.302999 3 H s 103 0.906864 4 Cl dxy 45 0.731934 2 Cl px 94 0.678258 4 Cl pz 56 0.661293 2 Cl dxy 42 -0.613969 2 Cl px 69 -0.594141 3 H s 109 -0.587162 4 Cl dxy 91 -0.571896 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.391828D+00 MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.904678 2 Cl dyz 105 -0.615828 4 Cl dyy 65 -0.609227 2 Cl dyz 103 0.594397 4 Cl dxy 102 0.537562 4 Cl dxx 68 0.484014 3 H s 111 0.439701 4 Cl dyy 58 -0.429346 2 Cl dyy 57 0.424430 2 Cl dxz 109 -0.391687 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.396245D+00 MO Center= 7.3D-02, -3.4D-02, 4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.155072 2 Cl dyz 103 -0.954933 4 Cl dxy 65 -0.733801 2 Cl dyz 109 0.621318 4 Cl dxy 105 0.428374 4 Cl dyy 46 0.404089 2 Cl py 93 -0.396963 4 Cl py 102 -0.398922 4 Cl dxx 56 0.392839 2 Cl dxy 57 0.383308 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.408710D+00 MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.843754 4 Cl pz 51 0.832628 2 Cl s 98 -0.832596 4 Cl s 17 0.724329 1 C pz 103 -0.694973 4 Cl dxy 47 -0.672157 2 Cl pz 57 -0.601501 2 Cl dxz 91 0.598833 4 Cl pz 45 0.551586 2 Cl px 56 0.550087 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.457192D+00 MO Center= -3.0D-02, 1.0D-01, -3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.377332 1 C s 68 -0.987455 3 H s 35 -0.917242 2 Cl s 82 -0.917184 4 Cl s 57 -0.882264 2 Cl dxz 94 -0.876618 4 Cl pz 70 0.729060 3 H s 45 -0.681592 2 Cl px 103 0.679531 4 Cl dxy 91 0.661907 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.490295D+00 MO Center= 1.1D-01, -6.7D-02, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.149538 4 Cl dyz 112 -1.037783 4 Cl dyz 56 -0.880406 2 Cl dxy 62 0.768085 2 Cl dxy 28 -0.720332 1 C dyz 104 0.614613 4 Cl dxz 110 -0.504457 4 Cl dxz 59 0.476274 2 Cl dyz 55 -0.468499 2 Cl dxx 61 0.458461 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.528029D+00 MO Center= 9.7D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.985930 4 Cl dyz 104 0.918386 4 Cl dxz 110 -0.863254 4 Cl dxz 112 -0.847830 4 Cl dyz 59 -0.795287 2 Cl dyz 65 0.681612 2 Cl dyz 12 -0.576865 1 C py 55 0.558789 2 Cl dxx 10 -0.553436 1 C s 61 -0.527005 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544991D+00 MO Center= 6.3D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.770829 3 H s 10 1.681523 1 C s 35 -1.669592 2 Cl s 82 -1.669776 4 Cl s 66 0.907062 2 Cl dzz 56 -0.793894 2 Cl dxy 6 -0.729982 1 C s 108 0.710568 4 Cl dxx 62 0.685589 2 Cl dxy 69 -0.686533 3 H s Vector 85 Occ=0.000000D+00 E= 2.571389D+00 MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.032236 4 Cl dxz 110 -0.864207 4 Cl dxz 35 -0.706962 2 Cl s 82 0.706877 4 Cl s 63 0.697052 2 Cl dxz 60 0.681173 2 Cl dzz 57 -0.677029 2 Cl dxz 106 -0.659195 4 Cl dyz 112 0.622504 4 Cl dyz 64 0.556082 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.718409D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.685332 1 C s 68 -1.273914 3 H s 14 -1.169784 1 C s 12 1.027823 1 C py 8 -0.972598 1 C py 7 -0.926081 1 C px 4 0.861063 1 C py 35 -0.725133 2 Cl s 82 -0.723537 4 Cl s 16 -0.718834 1 C py Vector 87 Occ=0.000000D+00 E= 2.734538D+00 MO Center= -4.7D-02, -2.1D-02, -1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.768391 2 Cl s 82 -4.768941 4 Cl s 13 2.375413 1 C pz 111 1.280308 4 Cl dyy 34 -1.219960 2 Cl s 81 1.220125 4 Cl s 108 1.210768 4 Cl dxx 94 1.160916 4 Cl pz 11 -1.096566 1 C px 64 -1.078762 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.759052D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.103304 3 H s 35 -2.763195 2 Cl s 82 -2.762637 4 Cl s 10 2.232879 1 C s 11 1.698503 1 C px 12 -1.232242 1 C py 6 -1.141865 1 C s 13 1.076681 1 C pz 67 -1.028593 3 H s 63 0.939685 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.993706D+00 MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.611735 2 Cl s 82 -2.611864 4 Cl s 10 2.561828 1 C s 68 -2.498918 3 H s 94 1.998316 4 Cl pz 29 1.856709 1 C dzz 45 1.561315 2 Cl px 6 1.412967 1 C s 14 -1.301967 1 C s 91 -1.028317 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.187218D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.833498 1 C s 68 -2.664569 3 H s 35 -1.661685 2 Cl s 82 -1.661697 4 Cl s 14 -1.647719 1 C s 25 -1.564786 1 C dxy 19 1.280655 1 C dxy 26 0.908609 1 C dxz 28 -0.863916 1 C dyz 7 -0.746034 1 C px Vector 91 Occ=0.000000D+00 E= 3.254733D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.460328 3 H s 6 -1.205792 1 C s 27 -1.179322 1 C dyy 11 1.087862 1 C px 29 -0.880633 1 C dzz 25 0.810412 1 C dxy 20 -0.796524 1 C dxz 35 -0.754618 2 Cl s 82 -0.754706 4 Cl s 18 -0.750186 1 C dxx Vector 92 Occ=0.000000D+00 E= 3.257324D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.608836 1 C pz 94 1.336445 4 Cl pz 28 -1.153567 1 C dyz 45 -1.060630 2 Cl px 22 1.025288 1 C dyz 25 0.934821 1 C dxy 113 -0.928434 4 Cl dzz 5 -0.917887 1 C pz 29 0.913937 1 C dzz 26 0.851789 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.287863D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.337230 1 C dxz 9 1.159379 1 C pz 35 1.155147 2 Cl s 82 -1.155141 4 Cl s 22 -1.106910 1 C dyz 13 1.079877 1 C pz 94 1.007847 4 Cl pz 20 -0.931404 1 C dxz 45 -0.781988 2 Cl px 24 -0.750633 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.442016D+00 MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.765745 3 H s 10 2.684277 1 C s 6 -2.599086 1 C s 27 -1.917395 1 C dyy 24 -1.628250 1 C dxx 26 -1.613583 1 C dxz 8 -1.584556 1 C py 28 1.326690 1 C dyz 35 -1.277942 2 Cl s 82 -1.278248 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.461959D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.520897 2 Cl s 82 -1.520913 4 Cl s 113 0.933831 4 Cl dzz 9 -0.920457 1 C pz 20 -0.915415 1 C dxz 34 0.906041 2 Cl s 81 -0.906348 4 Cl s 61 -0.769733 2 Cl dxx 23 -0.765149 1 C dzz 51 -0.760977 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.467049D+00 MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.723657 1 C px 68 1.563231 3 H s 8 -1.414576 1 C py 94 1.186769 4 Cl pz 9 1.131593 1 C pz 113 -1.118325 4 Cl dzz 69 1.085972 3 H s 45 0.862546 2 Cl px 75 -0.856841 3 H py 3 -0.794978 1 C px Vector 97 Occ=0.000000D+00 E= 3.918191D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.850859 3 H px 72 0.814604 3 H py 74 -0.697982 3 H px 75 -0.673886 3 H py 14 0.622836 1 C s 10 0.538606 1 C s 24 -0.400260 1 C dxx 51 -0.359506 2 Cl s 98 -0.359540 4 Cl s 11 0.356632 1 C px Vector 98 Occ=0.000000D+00 E= 3.985151D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.151771 1 C pz 34 -1.105536 2 Cl s 81 1.105655 4 Cl s 73 1.075383 3 H pz 76 -1.053685 3 H pz 28 0.642619 1 C dyz 11 -0.531769 1 C px 22 -0.513303 1 C dyz 71 -0.496536 3 H px 74 0.486515 3 H px Vector 99 Occ=0.000000D+00 E= 4.484577D+00 MO Center= 1.5D-02, 2.4D-02, 1.3D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.363787 2 Cl s 82 7.363581 4 Cl s 34 4.706891 2 Cl s 81 4.706722 4 Cl s 14 3.665895 1 C s 113 -3.079202 4 Cl dzz 61 -2.988444 2 Cl dxx 66 -2.984076 2 Cl dzz 108 -2.896527 4 Cl dxx 64 -2.877536 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.570314D+00 MO Center= 1.0D-01, -4.0D-02, 5.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.221550 2 Cl s 82 -8.221781 4 Cl s 34 4.715446 2 Cl s 81 -4.715530 4 Cl s 108 3.105386 4 Cl dxx 111 3.112887 4 Cl dyy 64 -3.086166 2 Cl dyy 66 -3.038747 2 Cl dzz 61 -2.973271 2 Cl dxx 51 -2.870255 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.697154D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.576278 2 Cl s 82 2.576447 4 Cl s 10 -1.908617 1 C s 34 1.658988 2 Cl s 81 1.659057 4 Cl s 69 1.180029 3 H s 111 -0.995131 4 Cl dyy 64 -0.968467 2 Cl dyy 108 -0.968779 4 Cl dxx 19 -0.930924 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.577047D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677361 1 C s 10 6.600263 1 C s 18 -3.213596 1 C dxx 21 -3.208047 1 C dyy 23 -3.218360 1 C dzz 24 -2.501577 1 C dxx 27 -2.503552 1 C dyy 29 -2.509222 1 C dzz 2 -1.857633 1 C s 14 -1.633046 1 C s Vector 103 Occ=0.000000D+00 E= 1.433675D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.406325 2 Cl s 81 3.406348 4 Cl s 35 3.348690 2 Cl s 82 3.348741 4 Cl s 32 -2.229387 2 Cl s 79 -2.229405 4 Cl s 55 -1.805235 2 Cl dxx 58 -1.804591 2 Cl dyy 60 -1.803799 2 Cl dzz 102 -1.803209 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437018D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.532867 2 Cl s 82 -3.532862 4 Cl s 34 3.394948 2 Cl s 81 -3.394918 4 Cl s 32 -2.230998 2 Cl s 79 2.230980 4 Cl s 55 -1.823789 2 Cl dxx 58 -1.818767 2 Cl dyy 60 -1.820395 2 Cl dzz 107 1.827393 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588943D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.251165 2 Cl py 37 2.227841 2 Cl py 87 2.222701 4 Cl py 84 2.199666 4 Cl py 43 -1.579345 2 Cl py 90 -1.559279 4 Cl py 86 0.976345 4 Cl px 83 0.966254 4 Cl px 39 0.921140 2 Cl px 36 0.911610 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591569D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.323394 4 Cl px 83 2.299777 4 Cl px 89 -1.632733 4 Cl px 39 -1.533981 2 Cl px 41 -1.530228 2 Cl pz 36 -1.518477 2 Cl px 38 -1.514576 2 Cl pz 40 -1.109055 2 Cl py 37 -1.097853 2 Cl py 42 1.078236 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599367D+01 MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.333416 4 Cl py 84 2.311500 4 Cl py 40 -1.947858 2 Cl py 37 -1.929510 2 Cl py 90 -1.651487 4 Cl py 41 1.467093 2 Cl pz 38 1.453332 2 Cl pz 43 1.376979 2 Cl py 44 -1.040219 2 Cl pz 93 0.889394 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610889D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.240738 4 Cl px 83 2.222101 4 Cl px 41 1.935685 2 Cl pz 38 1.919444 2 Cl pz 89 -1.600576 4 Cl px 39 1.394871 2 Cl px 36 1.383432 2 Cl px 44 -1.379785 2 Cl pz 42 -0.999821 2 Cl px 87 -0.976989 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678393D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477911 4 Cl pz 88 2.481902 4 Cl pz 36 -1.932669 2 Cl px 39 -1.935719 2 Cl px 91 -1.888863 4 Cl pz 42 1.473347 2 Cl px 94 1.322979 4 Cl pz 38 1.227153 2 Cl pz 41 1.229149 2 Cl pz 45 -1.028072 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750478D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536554 4 Cl pz 88 2.525644 4 Cl pz 91 -2.009520 4 Cl pz 36 1.854595 2 Cl px 39 1.846529 2 Cl px 38 -1.555178 2 Cl pz 41 -1.548640 2 Cl pz 94 1.556171 4 Cl pz 42 -1.471053 2 Cl px 44 1.229182 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397800D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.712085 1 C s 6 5.342830 1 C s 2 -4.387427 1 C s 29 -2.779318 1 C dzz 24 -2.709706 1 C dxx 27 -2.665519 1 C dyy 18 -2.635551 1 C dxx 23 -2.642338 1 C dzz 21 -2.628355 1 C dyy 1 2.513857 1 C s Vector 112 Occ=0.000000D+00 E= 2.213417D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398954 2 Cl s 78 1.398968 4 Cl s 32 -1.246643 2 Cl s 79 -1.246655 4 Cl s 30 -1.099773 2 Cl s 77 -1.099783 4 Cl s 34 0.775645 2 Cl s 35 0.772586 2 Cl s 81 0.775651 4 Cl s 82 0.772599 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213693D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399190 2 Cl s 78 -1.399177 4 Cl s 32 -1.247898 2 Cl s 79 1.247886 4 Cl s 30 -1.099829 2 Cl s 77 1.099819 4 Cl s 35 0.806987 2 Cl s 82 -0.806984 4 Cl s 34 0.771422 2 Cl s 81 -0.771414 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027029D+02 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.651927 4 Cl s 77 0.410161 4 Cl s 31 -0.051610 2 Cl s 30 -0.032471 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027029D+02 MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.651927 2 Cl s 30 0.410161 2 Cl s 78 0.051610 4 Cl s 77 0.032470 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.065814D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566509 1 C s 2 0.453002 1 C s 10 0.050864 1 C s 6 0.031147 1 C s Vector 4 Occ=1.000000D+00 E=-9.844880D+00 MO Center= -3.5D-03, 1.4D-02, 3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.484747 4 Cl s 79 0.392195 4 Cl s 33 -0.379869 2 Cl s 32 -0.307332 2 Cl s 78 -0.257771 4 Cl s 31 0.201996 2 Cl s 77 -0.095999 4 Cl s 30 0.075227 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.844871D+00 MO Center= 2.8D-01, -1.3D-01, -2.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.484713 2 Cl s 32 0.392205 2 Cl s 80 0.379826 4 Cl s 79 0.307345 4 Cl s 31 -0.257773 2 Cl s 78 -0.201998 4 Cl s 30 -0.095999 2 Cl s 77 -0.075227 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570333D+00 MO Center= -3.6D-01, 1.9D-01, 1.2D+00, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.182320 4 Cl pz 88 0.320504 4 Cl pz 36 -0.274753 2 Cl px 38 0.198899 2 Cl pz 37 0.133363 2 Cl py 39 -0.074474 2 Cl px 41 0.053911 2 Cl pz 83 0.047778 4 Cl px 91 0.044182 4 Cl pz 40 0.036149 2 Cl py Vector 7 Occ=1.000000D+00 E=-7.570330D+00 MO Center= 6.4D-01, -3.2D-01, -1.0D+00, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.891895 2 Cl px 38 -0.646000 2 Cl pz 37 -0.432905 2 Cl py 85 0.364219 4 Cl pz 39 0.241780 2 Cl px 41 -0.175123 2 Cl pz 40 -0.117352 2 Cl py 88 0.098744 4 Cl pz 42 0.033386 2 Cl px Vector 8 Occ=1.000000D+00 E=-7.563064D+00 MO Center= -4.5D-01, 2.4D-01, 1.3D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.057297 4 Cl px 84 -0.629573 4 Cl py 86 0.286474 4 Cl px 87 -0.170583 4 Cl py 38 -0.116300 2 Cl pz 36 -0.063558 2 Cl px 37 0.042391 2 Cl py 85 -0.042070 4 Cl pz 89 0.038067 4 Cl px 41 -0.031509 2 Cl pz Vector 9 Occ=1.000000D+00 E=-7.563062D+00 MO Center= 7.3D-01, -3.6D-01, -1.2D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.028731 2 Cl pz 36 0.562912 2 Cl px 37 -0.375308 2 Cl py 41 0.278736 2 Cl pz 39 0.152520 2 Cl px 83 0.119503 4 Cl px 40 -0.101690 2 Cl py 84 -0.071151 4 Cl py 44 0.037019 2 Cl pz 86 0.032382 4 Cl px Vector 10 Occ=1.000000D+00 E=-7.561834D+00 MO Center= -3.7D-01, 2.0D-01, 1.2D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.025856 4 Cl py 83 0.609783 4 Cl px 37 -0.291451 2 Cl py 87 0.277931 4 Cl py 86 0.165205 4 Cl px 36 -0.156408 2 Cl px 40 -0.078963 2 Cl py 39 -0.042375 2 Cl px 90 0.037287 4 Cl py 85 -0.025865 4 Cl pz Vector 11 Occ=1.000000D+00 E=-7.561832D+00 MO Center= 6.6D-01, -3.3D-01, -1.0D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.049725 2 Cl py 36 0.563363 2 Cl px 40 0.284396 2 Cl py 84 0.284810 4 Cl py 83 0.169296 4 Cl px 39 0.152629 2 Cl px 87 0.077160 4 Cl py 38 0.074662 2 Cl pz 86 0.045867 4 Cl px 43 0.038111 2 Cl py Vector 12 Occ=1.000000D+00 E=-1.016203D+00 MO Center= -6.3D-02, 3.1D-02, -3.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.405408 2 Cl s 81 0.405438 4 Cl s 6 0.247540 1 C s 33 -0.236672 2 Cl s 80 -0.236690 4 Cl s 35 0.138155 2 Cl s 82 0.138167 4 Cl s 32 -0.122069 2 Cl s 79 -0.122078 4 Cl s 2 -0.093089 1 C s Vector 13 Occ=1.000000D+00 E=-9.446906D-01 MO Center= 3.5D-02, -2.0D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482434 2 Cl s 81 -0.482407 4 Cl s 33 -0.280525 2 Cl s 80 0.280509 4 Cl s 35 0.180747 2 Cl s 82 -0.180737 4 Cl s 32 -0.144665 2 Cl s 79 0.144657 4 Cl s 9 -0.087387 1 C pz 51 0.080390 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.060539D-01 MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406080 1 C s 34 -0.255578 2 Cl s 81 -0.255581 4 Cl s 68 0.155434 3 H s 35 -0.151901 2 Cl s 82 -0.151901 4 Cl s 33 0.148770 2 Cl s 80 0.148771 4 Cl s 94 -0.136098 4 Cl pz 2 -0.129566 1 C s Vector 15 Occ=1.000000D+00 E=-5.547882D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235732 2 Cl pz 94 -0.212349 4 Cl pz 68 -0.197219 3 H s 7 0.172673 1 C px 38 -0.151501 2 Cl pz 85 0.136283 4 Cl pz 8 -0.134001 1 C py 67 -0.125111 3 H s 3 0.115746 1 C px 9 0.111559 1 C pz Vector 16 Occ=1.000000D+00 E=-5.232059D-01 MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.318646 4 Cl pz 45 0.293952 2 Cl px 9 0.211526 1 C pz 85 0.204598 4 Cl pz 36 -0.187006 2 Cl px 91 -0.151556 4 Cl pz 35 0.139011 2 Cl s 82 -0.139003 4 Cl s 42 0.138056 2 Cl px 97 -0.132242 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.546348D-01 MO Center= -6.8D-03, -2.2D-02, 2.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294095 2 Cl py 93 0.268463 4 Cl py 92 0.232691 4 Cl px 45 0.182815 2 Cl px 37 -0.177669 2 Cl py 49 0.161954 2 Cl py 84 -0.162582 4 Cl py 96 0.148592 4 Cl py 83 -0.142991 4 Cl px 43 0.131412 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.029069D-01 MO Center= 1.6D-02, 3.8D-03, 6.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.279838 4 Cl px 45 0.229375 2 Cl px 93 -0.230358 4 Cl py 47 0.223795 2 Cl pz 46 -0.204357 2 Cl py 95 0.182539 4 Cl px 83 -0.172684 4 Cl px 50 0.155962 2 Cl pz 96 -0.149323 4 Cl py 36 -0.143083 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.977806D-01 MO Center= 1.2D-01, -3.3D-02, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408359 4 Cl py 46 -0.368567 2 Cl py 96 0.261574 4 Cl py 84 -0.248443 4 Cl py 49 -0.236563 2 Cl py 37 0.223507 2 Cl py 90 0.187848 4 Cl py 43 -0.168865 2 Cl py 47 0.146478 2 Cl pz 45 -0.102935 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.907561D-01 MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.401902 4 Cl px 47 0.371953 2 Cl pz 95 -0.265948 4 Cl px 50 0.242287 2 Cl pz 83 0.241307 4 Cl px 38 -0.227273 2 Cl pz 89 -0.182702 4 Cl px 44 0.173027 2 Cl pz 45 0.173579 2 Cl px 94 0.122602 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.305184D-02 MO Center= -5.3D-01, -3.0D-03, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389360 1 C py 16 0.374378 1 C py 11 0.270701 1 C px 8 0.264894 1 C py 10 -0.243320 1 C s 15 0.238405 1 C px 96 -0.188945 4 Cl py 49 -0.187721 2 Cl py 4 0.177038 1 C py 7 0.175250 1 C px Vector 22 Occ=0.000000D+00 E= 5.980851D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.381316 3 H s 14 -1.484038 1 C s 15 0.867915 1 C px 16 -0.840535 1 C py 17 0.600380 1 C pz 51 -0.536321 2 Cl s 98 -0.536422 4 Cl s 10 -0.351776 1 C s 54 -0.234321 2 Cl pz 97 -0.196696 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.527505D-02 MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.331801 1 C s 51 -3.513736 2 Cl s 98 -3.513809 4 Cl s 101 1.753635 4 Cl pz 15 1.741350 1 C px 52 1.239800 2 Cl px 54 -1.142229 2 Cl pz 17 0.954023 1 C pz 16 -0.631734 1 C py 53 -0.520394 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.745442D-02 MO Center= 8.5D-02, 2.7D-02, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.104405 2 Cl s 98 -4.104498 4 Cl s 17 3.004140 1 C pz 101 2.008137 4 Cl pz 52 -1.643031 2 Cl px 15 -1.387051 1 C px 54 0.994005 2 Cl pz 16 0.713355 1 C py 53 0.644651 2 Cl py 35 -0.346287 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.884708D-02 MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.159362 1 C s 10 -2.142440 1 C s 70 -2.147725 3 H s 51 -0.940680 2 Cl s 98 -0.940526 4 Cl s 52 0.583518 2 Cl px 53 -0.548600 2 Cl py 101 0.549614 4 Cl pz 97 -0.458315 4 Cl pz 100 -0.451086 4 Cl py Vector 26 Occ=0.000000D+00 E= 6.505070D-02 MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.934238 1 C s 51 -1.127398 2 Cl s 98 -1.127419 4 Cl s 15 0.885610 1 C px 100 0.531755 4 Cl py 52 0.523584 2 Cl px 53 0.474225 2 Cl py 10 -0.461246 1 C s 17 0.425430 1 C pz 99 0.411758 4 Cl px Vector 27 Occ=0.000000D+00 E= 8.458979D-02 MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.206831 1 C pz 51 1.060936 2 Cl s 98 -1.061186 4 Cl s 52 0.697503 2 Cl px 99 -0.627971 4 Cl px 15 -0.557119 1 C px 101 -0.475945 4 Cl pz 53 -0.416424 2 Cl py 100 0.380677 4 Cl py 95 0.353424 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.254209D-02 MO Center= -1.9D-02, -6.8D-02, 7.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.374526 1 C s 51 -4.608977 2 Cl s 98 -4.608989 4 Cl s 15 3.012236 1 C px 17 1.680696 1 C pz 54 -1.468899 2 Cl pz 16 -1.221082 1 C py 10 -1.169157 1 C s 99 -1.127409 4 Cl px 101 0.691916 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.850117D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.331576 2 Cl py 100 -1.264963 4 Cl py 99 -0.686220 4 Cl px 52 0.556709 2 Cl px 49 -0.551461 2 Cl py 96 0.522975 4 Cl py 95 0.261865 4 Cl px 48 -0.206488 2 Cl px 51 0.170735 2 Cl s 98 -0.170641 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.070519D-01 MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.504486 2 Cl s 98 3.504560 4 Cl s 14 -2.968215 1 C s 15 -2.669099 1 C px 70 -2.651634 3 H s 10 -1.517846 1 C s 17 -1.200284 1 C pz 53 1.039674 2 Cl py 100 1.014972 4 Cl py 97 -0.685263 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.151060D-01 MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.196964 1 C s 10 1.384842 1 C s 15 -1.313923 1 C px 53 0.965605 2 Cl py 99 0.968443 4 Cl px 69 -0.955650 3 H s 16 -0.935627 1 C py 97 0.757220 4 Cl pz 54 0.742303 2 Cl pz 70 -0.686093 3 H s Vector 32 Occ=0.000000D+00 E= 1.175002D-01 MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.990143 1 C pz 51 3.511561 2 Cl s 98 -3.511969 4 Cl s 15 -1.842279 1 C px 99 1.658243 4 Cl px 54 -1.574766 2 Cl pz 16 0.947394 1 C py 52 -0.858331 2 Cl px 100 -0.743277 4 Cl py 97 0.674178 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.442930D-01 MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.726623 1 C s 70 -7.862065 3 H s 16 4.200200 1 C py 51 -2.787562 2 Cl s 98 -2.787413 4 Cl s 17 -1.781388 1 C pz 15 -1.697691 1 C px 53 -1.502252 2 Cl py 69 -1.427021 3 H s 101 1.399927 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.471932D-01 MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.502351 1 C pz 99 1.236528 4 Cl px 13 -1.116724 1 C pz 54 -0.983239 2 Cl pz 48 0.972967 2 Cl px 97 -0.944987 4 Cl pz 52 -0.855456 2 Cl px 15 -0.694016 1 C px 11 0.515639 1 C px 100 -0.467207 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.601920D-01 MO Center= -5.6D-02, -5.8D-02, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.620800 1 C s 51 -11.351331 2 Cl s 98 -11.351194 4 Cl s 15 4.002605 1 C px 101 3.844245 4 Cl pz 52 2.904141 2 Cl px 35 2.734088 2 Cl s 82 2.734094 4 Cl s 54 -2.413144 2 Cl pz 17 2.379969 1 C pz Vector 36 Occ=0.000000D+00 E= 1.922792D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.756769 2 Cl s 98 -13.757403 4 Cl s 17 8.009966 1 C pz 101 4.293490 4 Cl pz 52 -3.923261 2 Cl px 15 -3.698110 1 C px 35 -3.491756 2 Cl s 82 3.491875 4 Cl s 16 1.901820 1 C py 53 1.546072 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.047127D-01 MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.760003 3 H s 16 -3.399680 1 C py 10 -3.120243 1 C s 70 2.388232 3 H s 15 2.169631 1 C px 51 -2.171333 2 Cl s 98 -2.170811 4 Cl s 17 1.808906 1 C pz 11 1.048984 1 C px 12 -0.985334 1 C py Vector 38 Occ=0.000000D+00 E= 3.812454D-01 MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.421761 1 C s 10 3.286544 1 C s 69 -2.292646 3 H s 51 -1.901916 2 Cl s 98 -1.901979 4 Cl s 35 1.868687 2 Cl s 82 1.868814 4 Cl s 6 -1.395711 1 C s 16 1.272496 1 C py 101 1.278269 4 Cl pz Vector 39 Occ=0.000000D+00 E= 4.010758D-01 MO Center= -7.8D-02, 1.1D-01, -6.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980381 2 Cl s 82 -1.980246 4 Cl s 97 1.389799 4 Cl pz 101 -1.352333 4 Cl pz 54 -1.225837 2 Cl pz 48 -0.974065 2 Cl px 50 0.947895 2 Cl pz 51 -0.900277 2 Cl s 98 0.900151 4 Cl s 17 0.735604 1 C pz Vector 40 Occ=0.000000D+00 E= 4.171707D-01 MO Center= -8.6D-02, -1.8D-01, 3.8D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.505870 1 C s 14 -6.648304 1 C s 6 -3.948701 1 C s 24 -2.207366 1 C dxx 27 -2.112505 1 C dyy 70 2.043174 3 H s 29 -2.016752 1 C dzz 97 1.690697 4 Cl pz 11 1.360722 1 C px 51 1.266786 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.237611D-01 MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.638695 2 Cl py 112 -0.593808 4 Cl dyz 62 0.520936 2 Cl dxy 96 -0.500073 4 Cl py 28 0.470715 1 C dyz 53 -0.471217 2 Cl py 99 0.382374 4 Cl px 95 -0.376265 4 Cl px 100 0.334593 4 Cl py 110 -0.321198 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.507563D-01 MO Center= 7.6D-02, -7.8D-02, 5.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.399324 2 Cl s 82 2.399253 4 Cl s 51 -2.334215 2 Cl s 98 -2.334269 4 Cl s 15 1.725480 1 C px 16 -1.733911 1 C py 70 1.576849 3 H s 69 1.553986 3 H s 14 1.386398 1 C s 54 -1.301110 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.578199D-01 MO Center= 5.3D-01, 4.3D-02, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.819605 1 C s 51 -1.939251 2 Cl s 98 -1.939227 4 Cl s 10 1.421774 1 C s 48 1.335803 2 Cl px 95 1.296632 4 Cl px 15 1.017547 1 C px 35 0.845844 2 Cl s 82 0.845781 4 Cl s 99 -0.829917 4 Cl px Vector 44 Occ=0.000000D+00 E= 4.590402D-01 MO Center= 6.3D-03, 8.7D-02, -1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.814239 1 C s 35 -1.697355 2 Cl s 82 -1.697377 4 Cl s 97 1.384409 4 Cl pz 49 -1.054980 2 Cl py 50 -0.850733 2 Cl pz 48 0.688064 2 Cl px 101 -0.685860 4 Cl pz 34 0.575370 2 Cl s 81 0.575394 4 Cl s Vector 45 Occ=0.000000D+00 E= 4.623849D-01 MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.473177 2 Cl s 98 -2.473570 4 Cl s 50 1.463497 2 Cl pz 13 1.329724 1 C pz 97 1.120365 4 Cl pz 17 1.114600 1 C pz 95 -0.819670 4 Cl px 99 0.742348 4 Cl px 52 -0.721821 2 Cl px 11 -0.613950 1 C px Vector 46 Occ=0.000000D+00 E= 4.704236D-01 MO Center= -2.5D-01, 5.6D-02, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.389601 1 C s 70 -3.341849 3 H s 69 -2.536496 3 H s 16 1.827842 1 C py 51 -1.359796 2 Cl s 98 -1.359394 4 Cl s 15 -1.063788 1 C px 17 -0.925466 1 C pz 10 -0.829346 1 C s 6 0.637185 1 C s Vector 47 Occ=0.000000D+00 E= 4.766280D-01 MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.783532 1 C pz 48 -1.581497 2 Cl px 97 1.488509 4 Cl pz 49 1.137173 2 Cl py 95 0.964050 4 Cl px 11 -0.823449 1 C px 96 -0.819610 4 Cl py 99 -0.785864 4 Cl px 100 0.664303 4 Cl py 52 0.638273 2 Cl px Vector 48 Occ=0.000000D+00 E= 4.887519D-01 MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.109909 2 Cl px 95 -0.958725 4 Cl px 96 -0.878785 4 Cl py 49 0.801041 2 Cl py 99 0.706643 4 Cl px 52 -0.652164 2 Cl px 53 -0.618737 2 Cl py 65 -0.596400 2 Cl dyz 100 0.590680 4 Cl py 109 0.480701 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122168D-01 MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.225349 1 C s 51 -3.825486 2 Cl s 98 -3.825382 4 Cl s 14 3.090190 1 C s 70 2.345671 3 H s 15 2.063791 1 C px 35 1.992592 2 Cl s 82 1.992398 4 Cl s 6 -1.490440 1 C s 16 -1.259301 1 C py Vector 50 Occ=0.000000D+00 E= 5.335060D-01 MO Center= 6.5D-02, -8.3D-04, 3.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.555620 2 Cl s 98 -5.555911 4 Cl s 35 -3.098349 2 Cl s 82 3.098398 4 Cl s 17 2.434849 1 C pz 101 1.502557 4 Cl pz 13 1.328616 1 C pz 34 1.268508 2 Cl s 81 -1.268534 4 Cl s 52 -1.251699 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.435287D-01 MO Center= -2.3D-01, -7.8D-03, -1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.716681 1 C s 12 -0.987053 1 C py 16 0.894084 1 C py 70 -0.880293 3 H s 68 0.777811 3 H s 35 0.580110 2 Cl s 82 0.579630 4 Cl s 10 -0.574390 1 C s 64 -0.451691 2 Cl dyy 112 0.401667 4 Cl dyz Vector 52 Occ=0.000000D+00 E= 5.441538D-01 MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.940243 2 Cl py 96 -0.899603 4 Cl py 51 0.875208 2 Cl s 98 -0.875563 4 Cl s 65 0.800945 2 Cl dyz 100 0.519799 4 Cl py 35 -0.487844 2 Cl s 82 0.488400 4 Cl s 52 -0.448361 2 Cl px 46 -0.438538 2 Cl py Vector 53 Occ=0.000000D+00 E= 5.608216D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.482062 1 C s 14 -7.718484 1 C s 35 -4.279014 2 Cl s 82 -4.278883 4 Cl s 51 4.159559 2 Cl s 98 4.159647 4 Cl s 69 -4.053945 3 H s 6 -2.591116 1 C s 11 -1.813132 1 C px 29 -1.638375 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.924072D-01 MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.676185 1 C s 69 -2.187304 3 H s 12 1.922397 1 C py 35 1.913271 2 Cl s 82 1.913274 4 Cl s 10 1.732260 1 C s 51 -1.522700 2 Cl s 98 -1.522621 4 Cl s 52 0.713284 2 Cl px 34 -0.698021 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.403302D-01 MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.870749 1 C s 35 8.605054 2 Cl s 82 8.604506 4 Cl s 10 -6.700323 1 C s 51 -5.618242 2 Cl s 98 -5.617823 4 Cl s 34 -2.880574 2 Cl s 81 -2.880379 4 Cl s 6 2.255032 1 C s 11 -2.245429 1 C px Vector 56 Occ=0.000000D+00 E= 6.464680D-01 MO Center= -3.1D-02, 1.4D-03, -1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.185310 2 Cl s 82 -9.186187 4 Cl s 51 -6.638439 2 Cl s 98 6.639046 4 Cl s 17 -3.465923 1 C pz 34 -3.226183 2 Cl s 81 3.226471 4 Cl s 13 2.301000 1 C pz 101 -2.220457 4 Cl pz 61 -1.883388 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.190620D-01 MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.546131 2 Cl s 82 -3.546121 4 Cl s 51 -3.006121 2 Cl s 98 3.006144 4 Cl s 17 -2.199209 1 C pz 13 2.017350 1 C pz 52 1.132482 2 Cl px 95 1.129355 4 Cl px 34 -1.032483 2 Cl s 48 -1.027675 2 Cl px Vector 58 Occ=0.000000D+00 E= 7.924852D-01 MO Center= -3.6D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.281544 1 C py 68 -2.115500 3 H s 70 1.573409 3 H s 16 -1.512210 1 C py 14 -1.239012 1 C s 10 1.206876 1 C s 112 0.990880 4 Cl dyz 13 -0.928810 1 C pz 35 0.883971 2 Cl s 82 0.884187 4 Cl s Vector 59 Occ=0.000000D+00 E= 8.315631D-01 MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.997525 2 Cl s 82 1.996994 4 Cl s 14 1.837224 1 C s 6 -1.751722 1 C s 10 1.476533 1 C s 68 1.422127 3 H s 11 1.137950 1 C px 27 -1.118493 1 C dyy 24 -0.951972 1 C dxx 34 -0.903489 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.908822D-01 MO Center= -1.4D-01, 4.3D-02, -7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.293602 2 Cl s 82 -4.293340 4 Cl s 34 -1.791053 2 Cl s 81 1.790978 4 Cl s 51 -1.534956 2 Cl s 98 1.534905 4 Cl s 111 1.394244 4 Cl dyy 64 -1.283718 2 Cl dyy 108 1.278778 4 Cl dxx 97 1.248908 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.279141D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.081711 1 C s 35 -4.864495 2 Cl s 82 -4.864463 4 Cl s 11 2.573281 1 C px 14 -2.163137 1 C s 34 1.501955 2 Cl s 81 1.501957 4 Cl s 51 1.401118 2 Cl s 98 1.401090 4 Cl s 97 1.282356 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.608849D-01 MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.109749 2 Cl s 82 -4.110361 4 Cl s 13 2.082406 1 C pz 34 -1.348929 2 Cl s 81 1.349121 4 Cl s 51 -1.204276 2 Cl s 98 1.204432 4 Cl s 48 -1.095490 2 Cl px 64 -1.057415 2 Cl dyy 97 1.009619 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.071776D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.254801 1 C s 35 -3.822939 2 Cl s 82 -3.823178 4 Cl s 14 -3.455659 1 C s 25 -2.094480 1 C dxy 68 -1.834192 3 H s 6 -1.406668 1 C s 34 1.232038 2 Cl s 81 1.232111 4 Cl s 24 -1.174304 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.167554D+00 MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.659350 1 C s 35 -4.654150 2 Cl s 82 -4.653559 4 Cl s 14 -3.881648 1 C s 27 -2.779653 1 C dyy 6 -2.069841 1 C s 11 1.911819 1 C px 51 1.867164 2 Cl s 98 1.867018 4 Cl s 12 -1.299612 1 C py Vector 65 Occ=0.000000D+00 E= 1.203331D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.971283 2 Cl s 82 -4.971907 4 Cl s 13 4.130256 1 C pz 11 -1.906809 1 C px 26 1.713288 1 C dxz 97 1.594137 4 Cl pz 48 -1.353561 2 Cl px 34 -1.283981 2 Cl s 81 1.284119 4 Cl s 28 1.060403 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.255359D+00 MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.885348 1 C s 26 -2.541027 1 C dxz 68 2.096715 3 H s 35 -2.054368 2 Cl s 82 -2.053984 4 Cl s 24 -2.035054 1 C dxx 27 -1.840920 1 C dyy 6 -1.810130 1 C s 69 -1.528053 3 H s 28 1.385695 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.342760D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.022968 1 C dyz 26 -1.805135 1 C dxz 29 -1.798528 1 C dzz 25 -1.757235 1 C dxy 76 -1.269587 3 H pz 24 1.217211 1 C dxx 63 1.136573 2 Cl dxz 113 1.136177 4 Cl dzz 94 -1.037772 4 Cl pz 13 -0.904847 1 C pz Vector 68 Occ=0.000000D+00 E= 1.412326D+00 MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.366103 1 C s 68 4.222357 3 H s 6 -4.155606 1 C s 29 -3.599021 1 C dzz 24 -3.362283 1 C dxx 27 -3.277056 1 C dyy 25 2.112462 1 C dxy 75 -1.902216 3 H py 69 1.810507 3 H s 35 1.705539 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504188D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.077562 1 C s 68 -2.894544 3 H s 14 -2.767495 1 C s 29 -2.712852 1 C dzz 69 -2.538642 3 H s 24 -1.992997 1 C dxx 27 -1.597869 1 C dyy 11 -1.464825 1 C px 12 1.470483 1 C py 26 1.361593 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.754885D+00 MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.441629 2 Cl s 82 -11.441367 4 Cl s 51 -5.088322 2 Cl s 98 5.088293 4 Cl s 61 -3.584714 2 Cl dxx 64 -3.571866 2 Cl dyy 113 3.574174 4 Cl dzz 108 3.543190 4 Cl dxx 111 3.558452 4 Cl dyy 66 -3.519511 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.774632D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.124410 2 Cl s 82 11.124848 4 Cl s 14 7.094796 1 C s 10 -5.479213 1 C s 51 -4.414588 2 Cl s 98 -4.414833 4 Cl s 113 -3.654191 4 Cl dzz 61 -3.550494 2 Cl dxx 66 -3.545542 2 Cl dzz 64 -3.430904 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.258310D+00 MO Center= 6.3D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.313470 2 Cl py 93 -1.274176 4 Cl py 43 1.240690 2 Cl py 90 1.202982 4 Cl py 49 0.726104 2 Cl py 96 0.718508 4 Cl py 92 -0.613089 4 Cl px 89 0.584869 4 Cl px 14 -0.546654 1 C s 45 -0.536650 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.270906D+00 MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.438017 4 Cl px 89 1.340838 4 Cl px 47 1.087547 2 Cl pz 44 -0.960564 2 Cl pz 95 0.923495 4 Cl px 42 -0.828478 2 Cl px 45 0.817165 2 Cl px 48 -0.633658 2 Cl px 50 -0.622918 2 Cl pz 46 0.603603 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308756D+00 MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.453993 4 Cl py 90 -1.306856 4 Cl py 46 -1.162757 2 Cl py 43 1.082312 2 Cl py 47 0.921865 2 Cl pz 96 -0.828510 4 Cl py 44 -0.772625 2 Cl pz 49 0.691735 2 Cl py 84 0.510390 4 Cl py 50 -0.500418 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.321737D+00 MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.248669 4 Cl px 89 -1.131764 4 Cl px 47 1.083785 2 Cl pz 44 -1.027828 2 Cl pz 68 0.885213 3 H s 45 0.792041 2 Cl px 95 -0.696869 4 Cl px 50 -0.669259 2 Cl pz 42 -0.662032 2 Cl px 93 -0.614854 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365827D+00 MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.258543 4 Cl pz 45 -1.053235 2 Cl px 91 -1.048304 4 Cl pz 42 0.885772 2 Cl px 97 -0.651840 4 Cl pz 46 0.612311 2 Cl py 57 -0.583307 2 Cl dxz 13 0.570231 1 C pz 43 -0.518646 2 Cl py 48 0.514157 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.383106D+00 MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.855745 1 C s 68 1.214396 3 H s 103 0.869609 4 Cl dxy 45 0.754361 2 Cl px 94 0.705275 4 Cl pz 56 0.639349 2 Cl dxy 42 -0.628433 2 Cl px 69 -0.595042 3 H s 91 -0.589823 4 Cl pz 109 -0.560095 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398986D+00 MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.923657 2 Cl dyz 103 0.657315 4 Cl dxy 65 -0.625098 2 Cl dyz 105 -0.594083 4 Cl dyy 68 0.536033 3 H s 102 0.528021 4 Cl dxx 109 -0.433200 4 Cl dxy 111 0.424653 4 Cl dyy 57 0.415575 2 Cl dxz 58 -0.399873 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.402550D+00 MO Center= 7.1D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.152674 2 Cl dyz 103 -0.953179 4 Cl dxy 65 -0.732154 2 Cl dyz 109 0.620520 4 Cl dxy 105 0.428954 4 Cl dyy 56 0.401116 2 Cl dxy 93 -0.400951 4 Cl py 102 -0.401506 4 Cl dxx 46 0.395659 2 Cl py 57 0.385242 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.412993D+00 MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.810436 2 Cl s 98 -0.810397 4 Cl s 94 -0.802295 4 Cl pz 17 0.702340 1 C pz 103 -0.699984 4 Cl dxy 47 -0.643916 2 Cl pz 57 -0.638789 2 Cl dxz 63 0.561283 2 Cl dxz 91 0.560155 4 Cl pz 56 0.539656 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.461426D+00 MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.448092 1 C s 35 -0.998259 2 Cl s 82 -0.998203 4 Cl s 57 -0.907905 2 Cl dxz 94 -0.873351 4 Cl pz 68 -0.852534 3 H s 70 0.702804 3 H s 103 0.688850 4 Cl dxy 45 -0.677410 2 Cl px 91 0.655533 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.494293D+00 MO Center= 1.2D-01, -6.4D-02, 7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.156383 4 Cl dyz 112 -1.042964 4 Cl dyz 56 -0.884082 2 Cl dxy 62 0.768863 2 Cl dxy 28 -0.721710 1 C dyz 104 0.610244 4 Cl dxz 110 -0.500144 4 Cl dxz 59 0.470907 2 Cl dyz 55 -0.467426 2 Cl dxx 61 0.459186 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.532155D+00 MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.039619 4 Cl dyz 112 -0.892247 4 Cl dyz 104 0.871877 4 Cl dxz 110 -0.821024 4 Cl dxz 59 -0.807458 2 Cl dyz 65 0.695399 2 Cl dyz 10 -0.634360 1 C s 12 -0.544292 1 C py 61 -0.536791 2 Cl dxx 55 0.532737 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.547215D+00 MO Center= 8.8D-02, -3.1D-02, 4.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.733177 3 H s 10 1.693128 1 C s 35 -1.646207 2 Cl s 82 -1.646384 4 Cl s 66 0.928698 2 Cl dzz 56 -0.779072 2 Cl dxy 6 -0.714043 1 C s 104 0.713391 4 Cl dxz 108 0.700588 4 Cl dxx 110 -0.693797 4 Cl dxz Vector 85 Occ=0.000000D+00 E= 2.571229D+00 MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.038363 4 Cl dxz 110 -0.868915 4 Cl dxz 60 0.689842 2 Cl dzz 35 -0.678424 2 Cl s 63 0.679731 2 Cl dxz 82 0.678341 4 Cl s 57 -0.661231 2 Cl dxz 106 -0.654480 4 Cl dyz 112 0.618674 4 Cl dyz 64 0.552456 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.737619D+00 MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.725148 2 Cl s 82 -4.725309 4 Cl s 13 2.345941 1 C pz 111 1.278320 4 Cl dyy 34 -1.214031 2 Cl s 81 1.214094 4 Cl s 108 1.202459 4 Cl dxx 94 1.160414 4 Cl pz 11 -1.083017 1 C px 64 -1.077209 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.765260D+00 MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.228665 3 H s 12 -1.593131 1 C py 35 -1.219629 2 Cl s 82 -1.218593 4 Cl s 67 -1.142102 3 H s 70 -1.066009 3 H s 16 0.982065 1 C py 6 -0.905346 1 C s 7 0.904068 1 C px 11 0.906027 1 C px Vector 88 Occ=0.000000D+00 E= 2.782570D+00 MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.797803 1 C s 35 -2.661634 2 Cl s 82 -2.661833 4 Cl s 11 1.495727 1 C px 68 1.252656 3 H s 8 -1.114614 1 C py 14 -1.037162 1 C s 63 0.851878 2 Cl dxz 51 0.789087 2 Cl s 98 0.789129 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.020996D+00 MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.654790 3 H s 35 2.271150 2 Cl s 82 2.271250 4 Cl s 10 -2.152362 1 C s 94 -1.987739 4 Cl pz 29 -1.930135 1 C dzz 6 -1.563580 1 C s 45 -1.557669 2 Cl px 14 1.150088 1 C s 91 1.019088 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.259467D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.277518 3 H s 10 -2.355626 1 C s 25 1.714049 1 C dxy 14 1.619026 1 C s 35 1.427363 2 Cl s 82 1.427562 4 Cl s 19 -1.160239 1 C dxy 26 -1.036143 1 C dxz 28 1.034190 1 C dyz 7 0.847215 1 C px Vector 91 Occ=0.000000D+00 E= 3.277830D+00 MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.003928 1 C pz 94 1.670176 4 Cl pz 26 1.386949 1 C dxz 45 -1.318795 2 Cl px 13 1.234903 1 C pz 5 -1.147649 1 C pz 29 1.077147 1 C dzz 113 -1.062801 4 Cl dzz 7 -0.925147 1 C px 63 -0.908127 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.330845D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.164623 3 H s 27 -1.215319 1 C dyy 6 -1.156049 1 C s 11 1.123127 1 C px 10 1.057934 1 C s 35 -0.975295 2 Cl s 82 -0.975286 4 Cl s 20 -0.798998 1 C dxz 18 -0.768146 1 C dxx 29 -0.758073 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.357803D+00 MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.487725 1 C dyz 28 -1.165802 1 C dyz 20 0.908909 1 C dxz 35 -0.852644 2 Cl s 82 0.852738 4 Cl s 26 -0.691868 1 C dxz 13 -0.485976 1 C pz 19 -0.451118 1 C dxy 18 -0.438936 1 C dxx 25 0.361043 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.475538D+00 MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.386158 3 H s 8 -2.030061 1 C py 6 -1.963920 1 C s 7 1.955433 1 C px 10 1.921098 1 C s 27 -1.545689 1 C dyy 26 -1.474686 1 C dxz 9 1.384985 1 C pz 28 1.330910 1 C dyz 75 -1.292285 3 H py Vector 95 Occ=0.000000D+00 E= 3.496279D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.648221 2 Cl s 82 -1.648680 4 Cl s 20 -0.957163 1 C dxz 113 0.910961 4 Cl dzz 34 0.898843 2 Cl s 81 -0.899055 4 Cl s 9 -0.845219 1 C pz 23 -0.776202 1 C dzz 51 -0.777175 2 Cl s 98 0.777358 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513865D+00 MO Center= -5.2D-01, 1.9D-01, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.521293 1 C s 6 -1.536674 1 C s 35 -1.543180 2 Cl s 82 -1.542784 4 Cl s 113 1.257287 4 Cl dzz 24 -1.239455 1 C dxx 27 -1.137879 1 C dyy 68 1.115402 3 H s 94 -1.021266 4 Cl pz 20 0.911415 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.964886D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.835055 3 H px 72 0.808254 3 H py 74 -0.700548 3 H px 14 0.663778 1 C s 75 -0.658576 3 H py 10 0.439308 1 C s 24 -0.394452 1 C dxx 21 -0.384591 1 C dyy 51 -0.384617 2 Cl s 98 -0.384653 4 Cl s Vector 98 Occ=0.000000D+00 E= 4.022783D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.145879 2 Cl s 81 1.146005 4 Cl s 13 1.132115 1 C pz 73 1.068825 3 H pz 76 -1.050169 3 H pz 28 0.664935 1 C dyz 22 -0.542810 1 C dyz 11 -0.522695 1 C px 71 -0.493508 3 H px 74 0.484892 3 H px Vector 99 Occ=0.000000D+00 E= 4.494054D+00 MO Center= 6.3D-02, -9.5D-03, 3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.491451 2 Cl s 82 7.491168 4 Cl s 34 4.822346 2 Cl s 81 4.822128 4 Cl s 14 3.701260 1 C s 113 -3.106494 4 Cl dzz 61 -3.026815 2 Cl dxx 66 -3.028746 2 Cl dzz 108 -2.949062 4 Cl dxx 64 -2.928717 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.575162D+00 MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.195153 2 Cl s 82 -8.195478 4 Cl s 34 4.704433 2 Cl s 81 -4.704578 4 Cl s 108 3.094489 4 Cl dxx 111 3.102243 4 Cl dyy 64 -3.074981 2 Cl dyy 66 -3.028589 2 Cl dzz 61 -2.961207 2 Cl dxx 51 -2.860196 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.759089D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.005240 2 Cl s 82 2.005362 4 Cl s 10 -1.759258 1 C s 34 1.285729 2 Cl s 81 1.285776 4 Cl s 69 1.207024 3 H s 19 -0.984349 1 C dxy 72 0.836672 3 H py 111 -0.769064 4 Cl dyy 22 -0.744976 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.640739D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.674985 1 C s 10 6.561259 1 C s 18 -3.208155 1 C dxx 21 -3.204100 1 C dyy 23 -3.210515 1 C dzz 24 -2.486984 1 C dxx 27 -2.488382 1 C dyy 29 -2.495067 1 C dzz 2 -1.847735 1 C s 14 -1.638849 1 C s Vector 103 Occ=0.000000D+00 E= 1.433756D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.407167 2 Cl s 81 3.407185 4 Cl s 35 3.348477 2 Cl s 82 3.348523 4 Cl s 32 -2.229334 2 Cl s 79 -2.229349 4 Cl s 55 -1.805454 2 Cl dxx 58 -1.804953 2 Cl dyy 60 -1.804000 2 Cl dzz 102 -1.803511 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437116D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533771 2 Cl s 82 -3.533771 4 Cl s 34 3.395799 2 Cl s 81 -3.395774 4 Cl s 32 -2.230931 2 Cl s 79 2.230916 4 Cl s 55 -1.824112 2 Cl dxx 58 -1.819236 2 Cl dyy 60 -1.820678 2 Cl dzz 107 1.827564 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589918D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.256236 2 Cl py 37 2.232838 2 Cl py 87 2.229964 4 Cl py 84 2.206820 4 Cl py 43 -1.582840 2 Cl py 90 -1.564224 4 Cl py 86 0.958909 4 Cl px 83 0.948938 4 Cl px 39 0.908035 2 Cl px 36 0.898555 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.592130D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.361608 4 Cl px 83 2.337590 4 Cl px 89 -1.659551 4 Cl px 41 -1.619788 2 Cl pz 38 -1.603296 2 Cl pz 39 -1.525048 2 Cl px 36 -1.509566 2 Cl px 44 1.138484 2 Cl pz 42 1.071379 2 Cl px 40 -0.987415 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599854D+01 MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.372593 4 Cl py 84 2.350243 4 Cl py 40 -2.013858 2 Cl py 37 -1.994813 2 Cl py 90 -1.678864 4 Cl py 43 1.423277 2 Cl py 41 1.368127 2 Cl pz 38 1.355350 2 Cl pz 44 -0.970556 2 Cl pz 93 0.903596 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610963D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.248246 4 Cl px 83 2.229508 4 Cl px 41 1.935221 2 Cl pz 38 1.918968 2 Cl pz 89 -1.605758 4 Cl px 39 1.402143 2 Cl px 36 1.390613 2 Cl px 44 -1.379395 2 Cl pz 42 -1.004867 2 Cl px 87 -0.959663 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678080D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477778 4 Cl pz 88 2.481796 4 Cl pz 36 -1.934727 2 Cl px 39 -1.937823 2 Cl px 91 -1.888730 4 Cl pz 42 1.474765 2 Cl px 94 1.322894 4 Cl pz 38 1.226506 2 Cl pz 41 1.228508 2 Cl pz 45 -1.028796 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750188D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536396 4 Cl pz 88 2.525509 4 Cl pz 91 -2.009369 4 Cl pz 36 1.855580 2 Cl px 39 1.847546 2 Cl px 38 -1.555426 2 Cl pz 41 -1.548903 2 Cl pz 94 1.556127 4 Cl pz 42 -1.471703 2 Cl px 44 1.229341 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404304D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.729829 1 C s 6 5.358615 1 C s 2 -4.391909 1 C s 29 -2.785101 1 C dzz 24 -2.715576 1 C dxx 27 -2.671641 1 C dyy 18 -2.642588 1 C dxx 23 -2.649534 1 C dzz 21 -2.635154 1 C dyy 1 2.513413 1 C s Vector 112 Occ=0.000000D+00 E= 2.213433D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398958 2 Cl s 78 1.398965 4 Cl s 32 -1.246639 2 Cl s 79 -1.246645 4 Cl s 30 -1.099775 2 Cl s 77 -1.099780 4 Cl s 34 0.775639 2 Cl s 35 0.772572 2 Cl s 81 0.775641 4 Cl s 82 0.772581 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213710D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399187 2 Cl s 78 -1.399181 4 Cl s 32 -1.247888 2 Cl s 79 1.247883 4 Cl s 30 -1.099826 2 Cl s 77 1.099821 4 Cl s 35 0.806986 2 Cl s 82 -0.806987 4 Cl s 34 0.771413 2 Cl s 81 -0.771409 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.922 0.922 0.997 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.997 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.947 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.982 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.959 0.960 0.955 0.844 0.870 0.994 0.995 0.998 0.986 0.984 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 51 overlap 0.994 0.964 0.891 0.877 0.992 0.950 0.992 0.998 0.989 0.936 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.996 0.995 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.996 1.000 0.768 1.000 0.769 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) center of mass -------------- x = 0.03414429 y = -0.02343879 z = 0.02134578 moments of inertia (a.u.) ------------------ 460.645042279439 57.343366503419 181.125852268038 57.343366503419 546.826069133926 -94.141461453442 181.125852268038 -94.141461453442 144.847354389493 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 -0.223690 0.361406 -0.592887 0.007792 1 0 1 0 0.259070 0.119361 0.136280 0.003429 1 0 0 1 -0.164762 0.138208 -0.306367 0.003397 2 2 0 0 -22.804578 -42.504955 -39.455591 59.155968 2 1 1 0 -0.944055 14.400751 14.693436 -30.038242 2 1 0 1 0.394051 43.307737 43.242218 -86.155904 2 0 2 0 -23.249827 -20.307518 -18.795614 15.853305 2 0 1 1 -0.417528 -22.653114 -22.154958 44.390544 2 0 0 2 -22.891347 -118.333760 -115.441586 210.883999 Line search: step= 1.00 grad=-5.3D-07 hess= 1.0D-07 energy= -959.031004 mode=accept new step= 1.00 predicted energy= -959.031004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.59210574 0.18953269 -0.31837306 2 Cl 17.0000 0.74174252 -0.36962599 -1.22239415 3 H 1.0000 -1.22739453 0.92236943 -0.78573177 4 Cl 17.0000 -0.46032179 0.24858182 1.38108638 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 125.8872115669 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0077921044 0.0034292870 0.0033971052 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 89.4 Time prior to 1st pass: 89.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.0310044613 -1.08D+03 1.16D-06 5.28D-09 91.7 9.71D-07 6.04D-09 d= 0,ls=0.0,diis 2 -959.0310044615 -2.62D-10 5.03D-07 8.24D-09 94.1 4.01D-07 6.54D-09 Total DFT energy = -959.031004461548 One electron energy = -1572.469702331116 Coulomb energy = 549.749621424445 Exchange-Corr. energy = -62.198135121822 Nuclear repulsion energy = 125.887211566945 Numeric. integr. density = 40.999999412455 Total iterative time = 4.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027040D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653349 4 Cl s 77 0.411046 4 Cl s 31 -0.028477 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027040D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653349 2 Cl s 30 0.411046 2 Cl s 78 0.028477 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.066686D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566541 1 C s 2 0.453591 1 C s 10 0.048167 1 C s 6 0.029059 1 C s Vector 4 Occ=1.000000D+00 E=-9.845294D+00 MO Center= -1.1D-01, 7.0D-02, 6.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.519240 4 Cl s 79 0.420218 4 Cl s 33 -0.331083 2 Cl s 78 -0.276149 4 Cl s 32 -0.267930 2 Cl s 31 0.176073 2 Cl s 77 -0.102843 4 Cl s 30 0.065573 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845288D+00 MO Center= 3.9D-01, -1.9D-01, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.519212 2 Cl s 32 0.420227 2 Cl s 80 0.331040 4 Cl s 31 -0.276150 2 Cl s 79 0.267943 4 Cl s 78 -0.176076 4 Cl s 30 -0.102843 2 Cl s 77 -0.065573 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.569980D+00 MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.191456 4 Cl pz 88 0.322972 4 Cl pz 36 -0.207199 2 Cl px 84 0.164279 4 Cl py 83 0.150570 4 Cl px 38 0.132635 2 Cl pz 37 0.056200 2 Cl py 39 -0.056159 2 Cl px 87 0.044530 4 Cl py 91 0.044619 4 Cl pz Vector 7 Occ=1.000000D+00 E=-7.569976D+00 MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.994973 2 Cl px 38 -0.637476 2 Cl pz 37 -0.270004 2 Cl py 39 0.269713 2 Cl px 85 0.248108 4 Cl pz 41 -0.172807 2 Cl pz 40 -0.073194 2 Cl py 88 0.067266 4 Cl pz 42 0.037122 2 Cl px 84 0.034217 4 Cl py Vector 8 Occ=1.000000D+00 E=-7.565448D+00 MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.007623 4 Cl py 83 0.680290 4 Cl px 87 0.273049 4 Cl py 85 -0.224562 4 Cl pz 86 0.184347 4 Cl px 37 0.075429 2 Cl py 88 -0.060855 4 Cl pz 90 0.036223 4 Cl py 36 0.031246 2 Cl px Vector 9 Occ=1.000000D+00 E=-7.565445D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.119625 2 Cl py 36 0.462514 2 Cl px 40 0.303401 2 Cl py 38 0.247082 2 Cl pz 39 0.125332 2 Cl px 84 -0.067964 4 Cl py 41 0.066956 2 Cl pz 83 -0.045785 4 Cl px 43 0.040349 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563413D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.022186 4 Cl px 84 -0.697484 4 Cl py 86 0.276962 4 Cl px 87 -0.188985 4 Cl py 38 -0.044940 2 Cl pz 89 0.036783 4 Cl px 85 -0.033013 4 Cl pz 90 -0.025080 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563411D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.023390 2 Cl pz 36 0.534437 2 Cl px 37 -0.446643 2 Cl py 41 0.277290 2 Cl pz 39 0.144805 2 Cl px 40 -0.121018 2 Cl py 83 0.044810 4 Cl px 44 0.036810 2 Cl pz 84 -0.030647 4 Cl py Vector 12 Occ=1.000000D+00 E=-1.031512D+00 MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.391695 2 Cl s 81 0.391725 4 Cl s 6 0.289957 1 C s 33 -0.228133 2 Cl s 80 -0.228151 4 Cl s 35 0.126559 2 Cl s 82 0.126571 4 Cl s 32 -0.117697 2 Cl s 79 -0.117706 4 Cl s 2 -0.104397 1 C s Vector 13 Occ=1.000000D+00 E=-9.516257D-01 MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481544 2 Cl s 81 -0.481519 4 Cl s 33 -0.279302 2 Cl s 80 0.279288 4 Cl s 35 0.174846 2 Cl s 82 -0.174837 4 Cl s 32 -0.144167 2 Cl s 79 0.144159 4 Cl s 9 -0.095759 1 C pz 51 0.081542 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.350073D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.420771 1 C s 34 -0.274520 2 Cl s 81 -0.274521 4 Cl s 35 -0.170375 2 Cl s 82 -0.170375 4 Cl s 10 0.163298 1 C s 33 0.161934 2 Cl s 80 0.161935 4 Cl s 2 -0.134385 1 C s 68 0.129636 3 H s Vector 15 Occ=1.000000D+00 E=-5.686103D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219400 2 Cl pz 94 -0.200370 4 Cl pz 68 -0.191563 3 H s 7 0.173355 1 C px 8 -0.167721 1 C py 38 -0.141895 2 Cl pz 85 0.129327 4 Cl pz 67 -0.125963 3 H s 9 0.119884 1 C pz 3 0.113080 1 C px Vector 16 Occ=1.000000D+00 E=-5.368719D-01 MO Center= 1.3D-02, -1.1D-02, 8.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.307621 4 Cl pz 45 0.289036 2 Cl px 9 0.230781 1 C pz 85 0.199264 4 Cl pz 36 -0.185248 2 Cl px 35 0.146686 2 Cl s 82 -0.146675 4 Cl s 91 -0.147240 4 Cl pz 5 0.138234 1 C pz 42 0.136646 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.946622D-01 MO Center= -1.6D-01, -3.8D-04, -7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266596 2 Cl py 93 0.229832 4 Cl py 92 0.198948 4 Cl px 8 0.190480 1 C py 37 -0.163164 2 Cl py 7 0.159060 1 C px 84 -0.140808 4 Cl py 12 0.128995 1 C py 11 0.128319 1 C px 49 0.128721 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.154765D-01 MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385187 2 Cl py 93 -0.383498 4 Cl py 96 -0.235880 4 Cl py 37 -0.234528 2 Cl py 49 0.235447 2 Cl py 84 0.233377 4 Cl py 43 0.178543 2 Cl py 90 -0.177687 4 Cl py 92 -0.152743 4 Cl px 45 0.149480 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.054332D-01 MO Center= 3.2D-02, -4.5D-03, 1.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296514 4 Cl px 45 0.239450 2 Cl px 47 0.233286 2 Cl pz 93 -0.216036 4 Cl py 95 0.191578 4 Cl px 46 -0.186722 2 Cl py 83 -0.182460 4 Cl px 50 0.161749 2 Cl pz 36 -0.148946 2 Cl px 38 -0.141961 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.935242D-01 MO Center= 9.0D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398503 2 Cl pz 92 -0.374434 4 Cl px 50 0.256765 2 Cl pz 95 -0.247047 4 Cl px 38 -0.243962 2 Cl pz 83 0.224508 4 Cl px 44 0.185822 2 Cl pz 89 -0.170485 4 Cl px 93 0.153495 4 Cl py 45 0.135338 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.791226D-01 MO Center= -3.2D-01, 1.8D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336525 1 C py 8 0.303402 1 C py 93 -0.242373 4 Cl py 46 -0.230344 2 Cl py 11 0.224183 1 C px 96 -0.208496 4 Cl py 49 -0.204214 2 Cl py 4 0.199713 1 C py 7 0.198620 1 C px 45 -0.177755 2 Cl px Vector 22 Occ=0.000000D+00 E= 1.295258D-03 MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.718808 3 H s 14 -2.058841 1 C s 16 -0.993945 1 C py 15 0.847696 1 C px 17 0.627488 1 C pz 51 -0.479263 2 Cl s 98 -0.479389 4 Cl s 10 -0.374733 1 C s 35 0.223834 2 Cl s 82 0.223846 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.950967D-02 MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.115344 1 C s 51 -3.678624 2 Cl s 98 -3.678764 4 Cl s 15 1.842544 1 C px 101 1.717880 4 Cl pz 52 1.187321 2 Cl px 54 -1.161908 2 Cl pz 17 1.027280 1 C pz 16 -0.743356 1 C py 70 0.619816 3 H s Vector 24 Occ=0.000000D+00 E= 3.467292D-02 MO Center= 7.1D-02, 3.4D-03, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.446808 2 Cl s 98 -4.446945 4 Cl s 17 3.206602 1 C pz 101 2.088459 4 Cl pz 52 -1.723941 2 Cl px 15 -1.480529 1 C px 54 1.001804 2 Cl pz 16 0.761432 1 C py 53 0.689969 2 Cl py 35 -0.464034 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.571120D-02 MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.049355 1 C s 10 -2.574923 1 C s 70 -1.819129 3 H s 51 -1.575381 2 Cl s 98 -1.575144 4 Cl s 101 0.910662 4 Cl pz 52 0.844883 2 Cl px 97 -0.598174 4 Cl pz 48 -0.524363 2 Cl px 53 -0.524336 2 Cl py Vector 26 Occ=0.000000D+00 E= 6.461131D-02 MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.222284 1 C s 51 -1.703825 2 Cl s 98 -1.703822 4 Cl s 15 1.150814 1 C px 52 0.561737 2 Cl px 17 0.491641 1 C pz 100 0.477140 4 Cl py 101 0.412118 4 Cl pz 53 0.327278 2 Cl py 49 -0.318227 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.285829D-02 MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.376043 1 C pz 51 1.328613 2 Cl s 98 -1.328937 4 Cl s 15 -0.635194 1 C px 99 -0.599127 4 Cl px 52 0.552429 2 Cl px 54 0.398951 2 Cl pz 100 0.360048 4 Cl py 53 -0.336017 2 Cl py 95 0.333858 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.273406D-02 MO Center= 7.1D-02, -1.9D-01, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.477984 1 C s 51 -4.644730 2 Cl s 98 -4.644680 4 Cl s 15 3.469685 1 C px 17 1.905478 1 C pz 54 -1.546939 2 Cl pz 10 -1.493413 1 C s 99 -1.316102 4 Cl px 16 -1.278379 1 C py 101 0.706598 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.795873D-02 MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.341189 2 Cl py 100 -1.298969 4 Cl py 99 -0.644962 4 Cl px 49 -0.569234 2 Cl py 52 0.562688 2 Cl px 96 0.545347 4 Cl py 95 0.255152 4 Cl px 48 -0.208661 2 Cl px 101 0.123748 4 Cl pz 51 0.087579 2 Cl s Vector 30 Occ=0.000000D+00 E= 1.016751D-01 MO Center= -8.2D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.568058 2 Cl s 98 2.568209 4 Cl s 70 -2.064197 3 H s 15 -2.022931 1 C px 14 -2.009543 1 C s 10 -1.495373 1 C s 100 1.241389 4 Cl py 53 1.162422 2 Cl py 17 -0.766616 1 C pz 16 -0.705327 1 C py Vector 31 Occ=0.000000D+00 E= 1.115394D-01 MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.084133 1 C py 14 1.926025 1 C s 51 -1.545199 2 Cl s 98 -1.544730 4 Cl s 53 1.181078 2 Cl py 100 0.970615 4 Cl py 70 0.875810 3 H s 99 0.774246 4 Cl px 10 0.707755 1 C s 97 0.685555 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.123996D-01 MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.274960 1 C pz 51 3.011694 2 Cl s 98 -3.012316 4 Cl s 15 -1.511990 1 C px 54 -1.301186 2 Cl pz 99 1.195546 4 Cl px 97 0.886387 4 Cl pz 16 0.777399 1 C py 48 -0.634842 2 Cl px 13 0.630979 1 C pz Vector 33 Occ=0.000000D+00 E= 1.380456D-01 MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.306065 1 C pz 51 2.422694 2 Cl s 98 -2.421819 4 Cl s 99 1.810140 4 Cl px 15 -1.526795 1 C px 52 -1.526512 2 Cl px 54 -1.216548 2 Cl pz 13 -0.939120 1 C pz 48 0.850520 2 Cl px 16 0.785312 1 C py Vector 34 Occ=0.000000D+00 E= 1.439809D-01 MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.707209 3 H s 14 -4.312229 1 C s 16 -4.243552 1 C py 15 3.519146 1 C px 51 -2.863238 2 Cl s 98 -2.863633 4 Cl s 17 2.632821 1 C pz 10 1.332111 1 C s 35 1.149029 2 Cl s 82 1.149104 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.575629D-01 MO Center= -4.4D-02, -2.3D-02, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.756419 1 C s 51 -11.477278 2 Cl s 98 -11.477372 4 Cl s 101 4.030361 4 Cl pz 52 3.049791 2 Cl px 15 2.701035 1 C px 35 2.637817 2 Cl s 82 2.637853 4 Cl s 70 -2.272124 3 H s 54 -2.188455 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.917558D-01 MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.527239 2 Cl s 98 -13.527952 4 Cl s 17 7.689653 1 C pz 101 4.218496 4 Cl pz 52 -3.781014 2 Cl px 15 -3.550020 1 C px 35 -3.396972 2 Cl s 82 3.397096 4 Cl s 16 1.825497 1 C py 54 1.571523 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.956770D-01 MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.748077 3 H s 16 -3.463021 1 C py 70 2.869963 3 H s 10 -2.839339 1 C s 15 2.277969 1 C px 17 1.873286 1 C pz 51 -1.842491 2 Cl s 98 -1.840026 4 Cl s 14 -1.723035 1 C s 12 -0.972404 1 C py Vector 38 Occ=0.000000D+00 E= 3.784018D-01 MO Center= 4.7D-02, -9.1D-03, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.105362 1 C s 10 3.256888 1 C s 69 -2.111546 3 H s 51 -1.883766 2 Cl s 98 -1.883821 4 Cl s 35 1.814165 2 Cl s 82 1.814281 4 Cl s 6 -1.388520 1 C s 101 1.241199 4 Cl pz 52 1.097511 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.983668D-01 MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.849793 2 Cl s 82 -1.849686 4 Cl s 97 1.270650 4 Cl pz 101 -1.270716 4 Cl pz 54 -1.140109 2 Cl pz 48 -0.937262 2 Cl px 51 -0.897100 2 Cl s 98 0.896980 4 Cl s 50 0.856060 2 Cl pz 52 0.726265 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.126227D-01 MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.617585 2 Cl py 35 0.604067 2 Cl s 82 -0.603905 4 Cl s 97 0.559382 4 Cl pz 112 -0.541168 4 Cl dyz 54 -0.504734 2 Cl pz 101 -0.498475 4 Cl pz 62 0.488657 2 Cl dxy 53 -0.467642 2 Cl py 28 0.461914 1 C dyz Vector 41 Occ=0.000000D+00 E= 4.144888D-01 MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.834953 1 C s 14 -6.533602 1 C s 6 -3.762190 1 C s 24 -2.117424 1 C dxx 27 -1.959019 1 C dyy 70 1.958488 3 H s 29 -1.933398 1 C dzz 97 1.517812 4 Cl pz 11 1.297476 1 C px 51 1.296609 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.474483D-01 MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.264775 3 H s 69 -2.195179 3 H s 16 2.175150 1 C py 35 -2.067552 2 Cl s 82 -2.067473 4 Cl s 15 -1.729937 1 C px 51 1.642117 2 Cl s 98 1.642135 4 Cl s 17 -1.315312 1 C pz 100 -1.154099 4 Cl py Vector 43 Occ=0.000000D+00 E= 4.533939D-01 MO Center= 6.2D-02, -7.8D-03, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.168693 1 C s 97 1.518021 4 Cl pz 48 1.214961 2 Cl px 51 -1.078505 2 Cl s 98 -1.078501 4 Cl s 15 1.059553 1 C px 35 -1.005585 2 Cl s 82 -1.005582 4 Cl s 70 0.965498 3 H s 49 -0.735953 2 Cl py Vector 44 Occ=0.000000D+00 E= 4.565076D-01 MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.704269 2 Cl s 82 1.704197 4 Cl s 51 -1.621231 2 Cl s 98 -1.621263 4 Cl s 14 1.441661 1 C s 95 1.274380 4 Cl px 15 1.003695 1 C px 49 0.998955 2 Cl py 50 0.848642 2 Cl pz 54 -0.847503 2 Cl pz Vector 45 Occ=0.000000D+00 E= 4.606648D-01 MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.425440 2 Cl s 98 -2.426591 4 Cl s 13 1.544485 1 C pz 50 1.441788 2 Cl pz 97 1.330948 4 Cl pz 17 1.026082 1 C pz 11 -0.713159 1 C px 95 -0.654280 4 Cl px 48 -0.625532 2 Cl px 99 0.612684 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.634269D-01 MO Center= 6.1D-02, -7.1D-02, 4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.108481 1 C s 70 -2.846769 3 H s 51 -2.274973 2 Cl s 69 -2.279433 3 H s 98 -2.273937 4 Cl s 16 1.506773 1 C py 35 1.073973 2 Cl s 82 1.073692 4 Cl s 95 0.720484 4 Cl px 48 0.692398 2 Cl px Vector 47 Occ=0.000000D+00 E= 4.747784D-01 MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.646930 1 C pz 48 -1.559149 2 Cl px 97 1.374451 4 Cl pz 49 1.115815 2 Cl py 95 1.066397 4 Cl px 99 -0.873406 4 Cl px 96 -0.862402 4 Cl py 11 -0.760368 1 C px 52 0.729385 2 Cl px 100 0.693251 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.853395D-01 MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.103225 2 Cl px 95 -0.996270 4 Cl px 96 -0.889495 4 Cl py 49 0.834515 2 Cl py 99 0.739406 4 Cl px 52 -0.657797 2 Cl px 53 -0.630509 2 Cl py 65 -0.586209 2 Cl dyz 100 0.588485 4 Cl py 13 -0.445198 1 C pz Vector 49 Occ=0.000000D+00 E= 5.089057D-01 MO Center= -3.2D-01, 8.4D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.870889 2 Cl s 98 -3.870734 4 Cl s 10 3.830734 1 C s 14 3.365910 1 C s 70 2.145309 3 H s 35 2.114184 2 Cl s 82 2.113977 4 Cl s 15 2.071764 1 C px 6 -1.450096 1 C s 17 1.215288 1 C pz Vector 50 Occ=0.000000D+00 E= 5.156633D-01 MO Center= -2.7D-01, -7.0D-02, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.123423 1 C py 12 -0.834622 1 C py 51 0.770469 2 Cl s 98 0.770624 4 Cl s 11 -0.636242 1 C px 70 -0.548062 3 H s 69 -0.507624 3 H s 68 0.501941 3 H s 14 -0.488145 1 C s 7 0.434027 1 C px Vector 51 Occ=0.000000D+00 E= 5.310059D-01 MO Center= 7.0D-02, 2.5D-02, 2.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.397671 2 Cl s 98 -5.398006 4 Cl s 35 -2.919158 2 Cl s 82 2.919260 4 Cl s 17 2.371704 1 C pz 101 1.457096 4 Cl pz 13 1.317508 1 C pz 52 -1.213028 2 Cl px 34 1.204584 2 Cl s 81 -1.204630 4 Cl s Vector 52 Occ=0.000000D+00 E= 5.386767D-01 MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.368468 2 Cl s 98 -1.368470 4 Cl s 49 0.974546 2 Cl py 96 -0.900170 4 Cl py 65 0.783202 2 Cl dyz 35 -0.743114 2 Cl s 82 0.743075 4 Cl s 17 0.610838 1 C pz 52 -0.543853 2 Cl px 100 0.522205 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.574222D-01 MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.166215 1 C s 14 -6.319610 1 C s 69 -4.349735 3 H s 35 -3.276210 2 Cl s 82 -3.276082 4 Cl s 51 3.258513 2 Cl s 98 3.258591 4 Cl s 6 -2.425676 1 C s 11 -1.857916 1 C px 12 1.733153 1 C py Vector 54 Occ=0.000000D+00 E= 5.744226D-01 MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.655961 1 C s 69 -1.748570 3 H s 10 1.609571 1 C s 35 1.567931 2 Cl s 82 1.567933 4 Cl s 12 1.435239 1 C py 51 -1.409730 2 Cl s 98 -1.409675 4 Cl s 52 0.692881 2 Cl px 34 -0.598462 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.343719D-01 MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.144724 1 C s 35 8.898269 2 Cl s 82 8.897852 4 Cl s 10 -6.917385 1 C s 51 -5.846887 2 Cl s 98 -5.846568 4 Cl s 34 -3.014220 2 Cl s 81 -3.014072 4 Cl s 6 2.313627 1 C s 11 -1.979033 1 C px Vector 56 Occ=0.000000D+00 E= 6.450402D-01 MO Center= -1.5D-02, 1.5D-03, -7.4D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.036928 2 Cl s 82 -9.037680 4 Cl s 51 -6.648572 2 Cl s 98 6.649098 4 Cl s 17 -3.432720 1 C pz 34 -3.178543 2 Cl s 81 3.178792 4 Cl s 101 -2.214797 4 Cl pz 13 2.176429 1 C pz 61 -1.886546 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.194665D-01 MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.652559 2 Cl s 82 -3.652539 4 Cl s 51 -3.104857 2 Cl s 98 3.104879 4 Cl s 17 -2.231883 1 C pz 13 2.009571 1 C pz 52 1.156083 2 Cl px 95 1.119888 4 Cl px 34 -1.077222 2 Cl s 81 1.077213 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.924128D-01 MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.273764 1 C py 68 -1.985921 3 H s 70 1.486282 3 H s 10 1.446496 1 C s 16 -1.428787 1 C py 35 1.064506 2 Cl s 82 1.064697 4 Cl s 14 -1.036787 1 C s 112 0.971832 4 Cl dyz 13 -0.883491 1 C pz Vector 59 Occ=0.000000D+00 E= 8.275502D-01 MO Center= -6.7D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.889732 2 Cl s 82 1.889220 4 Cl s 14 1.806287 1 C s 6 -1.707345 1 C s 68 1.511496 3 H s 10 1.356431 1 C s 11 1.184478 1 C px 27 -1.085733 1 C dyy 24 -0.940984 1 C dxx 12 -0.912263 1 C py Vector 60 Occ=0.000000D+00 E= 8.852400D-01 MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.466603 2 Cl s 82 -4.466433 4 Cl s 34 -1.862672 2 Cl s 81 1.862626 4 Cl s 51 -1.596345 2 Cl s 98 1.596320 4 Cl s 111 1.419751 4 Cl dyy 64 -1.308438 2 Cl dyy 97 1.302190 4 Cl pz 108 1.303433 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.316043D-01 MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.967529 1 C s 35 -4.730092 2 Cl s 82 -4.729884 4 Cl s 11 2.670909 1 C px 14 -2.099383 1 C s 34 1.444032 2 Cl s 81 1.443968 4 Cl s 51 1.374789 2 Cl s 98 1.374697 4 Cl s 13 1.273296 1 C pz Vector 62 Occ=0.000000D+00 E= 9.536640D-01 MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.949169 2 Cl s 82 -3.949902 4 Cl s 13 1.981655 1 C pz 34 -1.307178 2 Cl s 81 1.307404 4 Cl s 51 -1.222011 2 Cl s 98 1.222208 4 Cl s 48 -1.056902 2 Cl px 64 -1.036849 2 Cl dyy 28 -0.970730 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.062537D+00 MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.513089 1 C s 35 -4.055264 2 Cl s 82 -4.055490 4 Cl s 14 -3.554092 1 C s 25 -2.083410 1 C dxy 68 -1.908328 3 H s 6 -1.434436 1 C s 34 1.317821 2 Cl s 81 1.317890 4 Cl s 24 -1.173516 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.159893D+00 MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.021188 1 C s 35 -4.770957 2 Cl s 82 -4.770456 4 Cl s 14 -3.943573 1 C s 27 -2.860160 1 C dyy 6 -2.202396 1 C s 11 1.932646 1 C px 51 1.894343 2 Cl s 98 1.894209 4 Cl s 12 -1.360141 1 C py Vector 65 Occ=0.000000D+00 E= 1.200490D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.132825 2 Cl s 82 -5.133382 4 Cl s 13 4.243120 1 C pz 11 -1.958936 1 C px 26 1.688546 1 C dxz 97 1.634102 4 Cl pz 48 -1.400153 2 Cl px 34 -1.336009 2 Cl s 81 1.336131 4 Cl s 51 -1.067144 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.248407D+00 MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.037157 1 C s 26 -2.523344 1 C dxz 24 -2.079455 1 C dxx 35 -2.078831 2 Cl s 82 -2.078393 4 Cl s 68 2.060928 3 H s 6 -1.847108 1 C s 27 -1.842921 1 C dyy 69 -1.559964 3 H s 28 1.359980 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.334845D+00 MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.006945 1 C dyz 26 -1.798347 1 C dxz 29 -1.789028 1 C dzz 25 -1.746139 1 C dxy 76 -1.282058 3 H pz 24 1.212048 1 C dxx 63 1.133985 2 Cl dxz 113 1.118949 4 Cl dzz 94 -1.028401 4 Cl pz 13 -0.877850 1 C pz Vector 68 Occ=0.000000D+00 E= 1.403767D+00 MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.368731 1 C s 68 4.238713 3 H s 6 -4.196302 1 C s 29 -3.581563 1 C dzz 24 -3.369729 1 C dxx 27 -3.265344 1 C dyy 25 2.107216 1 C dxy 75 -1.936492 3 H py 69 1.845555 3 H s 35 1.653359 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.482961D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.261150 1 C s 68 -2.836789 3 H s 29 -2.790166 1 C dzz 14 -2.645435 1 C s 69 -2.586936 3 H s 24 -2.050730 1 C dxx 27 -1.655196 1 C dyy 11 -1.494722 1 C px 12 1.462187 1 C py 26 1.381255 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.756473D+00 MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.470341 2 Cl s 82 -11.470453 4 Cl s 51 -5.089692 2 Cl s 98 5.089811 4 Cl s 61 -3.591145 2 Cl dxx 64 -3.579801 2 Cl dyy 113 3.580836 4 Cl dzz 108 3.549987 4 Cl dxx 111 3.567667 4 Cl dyy 66 -3.527470 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.776423D+00 MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.168171 2 Cl s 82 11.168237 4 Cl s 14 7.117327 1 C s 10 -5.666540 1 C s 51 -4.417183 2 Cl s 98 -4.417263 4 Cl s 113 -3.662330 4 Cl dzz 61 -3.562056 2 Cl dxx 66 -3.550134 2 Cl dzz 64 -3.440814 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.250104D+00 MO Center= 6.2D-02, -4.2D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.301520 2 Cl py 93 -1.262935 4 Cl py 43 1.228862 2 Cl py 90 1.189489 4 Cl py 49 0.720664 2 Cl py 96 0.712342 4 Cl py 92 -0.630484 4 Cl px 14 -0.603199 1 C s 89 0.598084 4 Cl px 45 -0.555335 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267813D+00 MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.417539 4 Cl px 89 1.320212 4 Cl px 47 1.013992 2 Cl pz 95 0.911705 4 Cl px 44 -0.900046 2 Cl pz 42 -0.845084 2 Cl px 45 0.846546 2 Cl px 46 0.681834 2 Cl py 48 -0.644042 2 Cl px 43 -0.603816 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.304441D+00 MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.426578 4 Cl py 90 -1.279746 4 Cl py 46 -1.113592 2 Cl py 43 1.037274 2 Cl py 47 0.992937 2 Cl pz 44 -0.835588 2 Cl pz 96 -0.820543 4 Cl py 49 0.673783 2 Cl py 50 -0.541399 2 Cl pz 84 0.499006 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.319447D+00 MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.229724 4 Cl px 89 -1.114402 4 Cl px 47 1.081101 2 Cl pz 44 -1.025894 2 Cl pz 68 0.867459 3 H s 45 0.768707 2 Cl px 95 -0.688329 4 Cl px 50 -0.666888 2 Cl pz 42 -0.640341 2 Cl px 93 -0.625643 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365722D+00 MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.227545 4 Cl pz 45 -1.035257 2 Cl px 91 -1.024547 4 Cl pz 42 0.871850 2 Cl px 97 -0.621144 4 Cl pz 46 0.607930 2 Cl py 57 -0.607123 2 Cl dxz 13 0.579948 1 C pz 43 -0.516047 2 Cl py 48 0.495857 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.377702D+00 MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.773062 1 C s 68 1.303118 3 H s 103 0.906840 4 Cl dxy 45 0.731985 2 Cl px 94 0.678281 4 Cl pz 56 0.661244 2 Cl dxy 42 -0.614016 2 Cl px 69 -0.594193 3 H s 109 -0.587145 4 Cl dxy 91 -0.571915 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.391828D+00 MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.904613 2 Cl dyz 105 -0.615854 4 Cl dyy 65 -0.609189 2 Cl dyz 103 0.594419 4 Cl dxy 102 0.537588 4 Cl dxx 68 0.484046 3 H s 111 0.439717 4 Cl dyy 58 -0.429340 2 Cl dyy 57 0.424412 2 Cl dxz 109 -0.391701 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.396242D+00 MO Center= 7.3D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.155121 2 Cl dyz 103 -0.954922 4 Cl dxy 65 -0.733832 2 Cl dyz 109 0.621309 4 Cl dxy 105 0.428341 4 Cl dyy 46 0.404043 2 Cl py 93 -0.396935 4 Cl py 102 -0.398888 4 Cl dxx 56 0.392885 2 Cl dxy 57 0.383316 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.408708D+00 MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.843748 4 Cl pz 51 0.832630 2 Cl s 98 -0.832608 4 Cl s 17 0.724331 1 C pz 103 -0.694956 4 Cl dxy 47 -0.672134 2 Cl pz 57 -0.601499 2 Cl dxz 91 0.598834 4 Cl pz 45 0.551621 2 Cl px 56 0.550067 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.457188D+00 MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.377192 1 C s 68 -0.987471 3 H s 35 -0.917086 2 Cl s 82 -0.917037 4 Cl s 57 -0.882236 2 Cl dxz 94 -0.876558 4 Cl pz 70 0.729061 3 H s 45 -0.681520 2 Cl px 103 0.679569 4 Cl dxy 91 0.661863 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.490293D+00 MO Center= 1.1D-01, -6.7D-02, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.149556 4 Cl dyz 112 -1.037795 4 Cl dyz 56 -0.880416 2 Cl dxy 62 0.768092 2 Cl dxy 28 -0.720324 1 C dyz 104 0.614605 4 Cl dxz 110 -0.504451 4 Cl dxz 59 0.476276 2 Cl dyz 55 -0.468487 2 Cl dxx 61 0.458455 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.528026D+00 MO Center= 9.7D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.985856 4 Cl dyz 104 0.918444 4 Cl dxz 110 -0.863305 4 Cl dxz 112 -0.847762 4 Cl dyz 59 -0.795261 2 Cl dyz 65 0.681589 2 Cl dyz 12 -0.576886 1 C py 55 0.558830 2 Cl dxx 10 -0.553314 1 C s 61 -0.526992 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544989D+00 MO Center= 6.3D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.770840 3 H s 10 1.681619 1 C s 35 -1.669658 2 Cl s 82 -1.669850 4 Cl s 66 0.907042 2 Cl dzz 56 -0.793916 2 Cl dxy 6 -0.730022 1 C s 108 0.710595 4 Cl dxx 62 0.685602 2 Cl dxy 69 -0.686511 3 H s Vector 85 Occ=0.000000D+00 E= 2.571387D+00 MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.032249 4 Cl dxz 110 -0.864220 4 Cl dxz 35 -0.706892 2 Cl s 82 0.706813 4 Cl s 63 0.697041 2 Cl dxz 60 0.681179 2 Cl dzz 57 -0.677019 2 Cl dxz 106 -0.659193 4 Cl dyz 112 0.622501 4 Cl dyz 64 0.556057 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.718386D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.685474 1 C s 68 -1.273639 3 H s 14 -1.169763 1 C s 12 1.027742 1 C py 8 -0.972659 1 C py 7 -0.926048 1 C px 4 0.861074 1 C py 35 -0.725318 2 Cl s 82 -0.723747 4 Cl s 16 -0.718787 1 C py Vector 87 Occ=0.000000D+00 E= 2.734530D+00 MO Center= -4.7D-02, -2.1D-02, -1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.768456 2 Cl s 82 -4.768998 4 Cl s 13 2.375401 1 C pz 111 1.280333 4 Cl dyy 34 -1.219957 2 Cl s 81 1.220121 4 Cl s 108 1.210790 4 Cl dxx 94 1.160884 4 Cl pz 11 -1.096560 1 C px 64 -1.078793 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.759039D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.103394 3 H s 35 -2.763100 2 Cl s 82 -2.762534 4 Cl s 10 2.232730 1 C s 11 1.698464 1 C px 12 -1.232299 1 C py 6 -1.141905 1 C s 13 1.076676 1 C pz 67 -1.028620 3 H s 63 0.939659 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.993690D+00 MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.611865 2 Cl s 82 -2.611989 4 Cl s 10 2.561941 1 C s 68 -2.498813 3 H s 94 1.998318 4 Cl pz 29 1.856680 1 C dzz 45 1.561314 2 Cl px 6 1.412912 1 C s 14 -1.302005 1 C s 91 -1.028321 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.187197D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.833546 1 C s 68 -2.664521 3 H s 35 -1.661715 2 Cl s 82 -1.661727 4 Cl s 14 -1.647732 1 C s 25 -1.564775 1 C dxy 19 1.280655 1 C dxy 26 0.908612 1 C dxz 28 -0.863902 1 C dyz 7 -0.746022 1 C px Vector 91 Occ=0.000000D+00 E= 3.254709D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.460365 3 H s 6 -1.205779 1 C s 27 -1.179308 1 C dyy 11 1.087862 1 C px 29 -0.880636 1 C dzz 25 0.810431 1 C dxy 20 -0.796526 1 C dxz 35 -0.754569 2 Cl s 82 -0.754656 4 Cl s 18 -0.750184 1 C dxx Vector 92 Occ=0.000000D+00 E= 3.257299D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.608825 1 C pz 94 1.336451 4 Cl pz 28 -1.153587 1 C dyz 45 -1.060635 2 Cl px 22 1.025302 1 C dyz 25 0.934829 1 C dxy 113 -0.928425 4 Cl dzz 5 -0.917878 1 C pz 29 0.913942 1 C dzz 26 0.851785 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.287836D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.337252 1 C dxz 9 1.159388 1 C pz 35 1.155188 2 Cl s 82 -1.155181 4 Cl s 22 -1.106894 1 C dyz 13 1.079902 1 C pz 94 1.007867 4 Cl pz 20 -0.931411 1 C dxz 45 -0.782004 2 Cl px 24 -0.750647 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.441993D+00 MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.765974 3 H s 10 2.684216 1 C s 6 -2.599142 1 C s 27 -1.917443 1 C dyy 24 -1.628242 1 C dxx 26 -1.613639 1 C dxz 8 -1.584725 1 C py 28 1.326777 1 C dyz 35 -1.277864 2 Cl s 82 -1.278173 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.461937D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.520818 2 Cl s 82 -1.520843 4 Cl s 113 0.933838 4 Cl dzz 9 -0.920484 1 C pz 20 -0.915401 1 C dxz 34 0.906028 2 Cl s 81 -0.906346 4 Cl s 61 -0.769716 2 Cl dxx 23 -0.765148 1 C dzz 51 -0.760956 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.467026D+00 MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.723543 1 C px 68 1.562837 3 H s 8 -1.414413 1 C py 94 1.186828 4 Cl pz 9 1.131491 1 C pz 113 -1.118381 4 Cl dzz 69 1.085988 3 H s 45 0.862590 2 Cl px 75 -0.856726 3 H py 3 -0.794928 1 C px Vector 97 Occ=0.000000D+00 E= 3.918170D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.850859 3 H px 72 0.814605 3 H py 74 -0.697981 3 H px 75 -0.673891 3 H py 14 0.622831 1 C s 10 0.538610 1 C s 24 -0.400259 1 C dxx 51 -0.359503 2 Cl s 98 -0.359537 4 Cl s 11 0.356637 1 C px Vector 98 Occ=0.000000D+00 E= 3.985130D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.151785 1 C pz 34 -1.105516 2 Cl s 81 1.105636 4 Cl s 73 1.075384 3 H pz 76 -1.053689 3 H pz 28 0.642619 1 C dyz 11 -0.531776 1 C px 22 -0.513300 1 C dyz 71 -0.496537 3 H px 74 0.486517 3 H px Vector 99 Occ=0.000000D+00 E= 4.484574D+00 MO Center= 1.5D-02, 2.4D-02, 1.3D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.363683 2 Cl s 82 7.363528 4 Cl s 34 4.706838 2 Cl s 81 4.706697 4 Cl s 14 3.665861 1 C s 113 -3.079196 4 Cl dzz 61 -2.988414 2 Cl dxx 66 -2.984044 2 Cl dzz 108 -2.896510 4 Cl dxx 64 -2.877500 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.570311D+00 MO Center= 1.0D-01, -4.0D-02, 5.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.221570 2 Cl s 82 -8.221757 4 Cl s 34 4.715471 2 Cl s 81 -4.715527 4 Cl s 108 3.105379 4 Cl dxx 111 3.112880 4 Cl dyy 64 -3.086177 2 Cl dyy 66 -3.038759 2 Cl dzz 61 -2.973284 2 Cl dxx 51 -2.870266 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.697135D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.576472 2 Cl s 82 2.576633 4 Cl s 10 -1.908670 1 C s 34 1.659117 2 Cl s 81 1.659182 4 Cl s 69 1.180024 3 H s 111 -0.995205 4 Cl dyy 64 -0.968544 2 Cl dyy 108 -0.968853 4 Cl dxx 19 -0.930913 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.577018D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677358 1 C s 10 6.600255 1 C s 18 -3.213595 1 C dxx 21 -3.208046 1 C dyy 23 -3.218359 1 C dzz 24 -2.501576 1 C dxx 27 -2.503550 1 C dyy 29 -2.509220 1 C dzz 2 -1.857631 1 C s 14 -1.633044 1 C s Vector 103 Occ=0.000000D+00 E= 1.433675D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.406290 2 Cl s 81 3.406384 4 Cl s 35 3.348652 2 Cl s 82 3.348777 4 Cl s 32 -2.229363 2 Cl s 79 -2.229428 4 Cl s 55 -1.805216 2 Cl dxx 58 -1.804572 2 Cl dyy 60 -1.803780 2 Cl dzz 102 -1.803228 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437018D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.532902 2 Cl s 82 -3.532827 4 Cl s 34 3.394983 2 Cl s 81 -3.394882 4 Cl s 32 -2.231022 2 Cl s 79 2.230957 4 Cl s 55 -1.823808 2 Cl dxx 58 -1.818786 2 Cl dyy 60 -1.820413 2 Cl dzz 107 1.827374 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588943D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.251151 2 Cl py 37 2.227827 2 Cl py 87 2.222712 4 Cl py 84 2.199677 4 Cl py 43 -1.579335 2 Cl py 90 -1.559287 4 Cl py 86 0.976363 4 Cl px 83 0.966272 4 Cl px 39 0.921127 2 Cl px 36 0.911598 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591569D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.323388 4 Cl px 83 2.299771 4 Cl px 89 -1.632728 4 Cl px 39 -1.533986 2 Cl px 41 -1.530222 2 Cl pz 36 -1.518482 2 Cl px 38 -1.514569 2 Cl pz 40 -1.109079 2 Cl py 37 -1.097877 2 Cl py 42 1.078240 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599367D+01 MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.333410 4 Cl py 84 2.311495 4 Cl py 40 -1.947860 2 Cl py 37 -1.929512 2 Cl py 90 -1.651483 4 Cl py 41 1.467093 2 Cl pz 38 1.453332 2 Cl pz 43 1.376980 2 Cl py 44 -1.040219 2 Cl pz 93 0.889392 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610889D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.240733 4 Cl px 83 2.222096 4 Cl px 41 1.935690 2 Cl pz 38 1.919449 2 Cl pz 89 -1.600573 4 Cl px 39 1.394873 2 Cl px 36 1.383434 2 Cl px 44 -1.379788 2 Cl pz 42 -0.999822 2 Cl px 87 -0.976986 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678392D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477912 4 Cl pz 88 2.481903 4 Cl pz 36 -1.932668 2 Cl px 39 -1.935719 2 Cl px 91 -1.888864 4 Cl pz 42 1.473347 2 Cl px 94 1.322980 4 Cl pz 38 1.227152 2 Cl pz 41 1.229148 2 Cl pz 45 -1.028071 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750478D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536552 4 Cl pz 88 2.525643 4 Cl pz 91 -2.009519 4 Cl pz 36 1.854596 2 Cl px 39 1.846529 2 Cl px 38 -1.555179 2 Cl pz 41 -1.548640 2 Cl pz 94 1.556171 4 Cl pz 42 -1.471054 2 Cl px 44 1.229182 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397797D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.712089 1 C s 6 5.342832 1 C s 2 -4.387428 1 C s 29 -2.779320 1 C dzz 24 -2.709708 1 C dxx 27 -2.665521 1 C dyy 18 -2.635552 1 C dxx 23 -2.642340 1 C dzz 21 -2.628356 1 C dyy 1 2.513857 1 C s Vector 112 Occ=0.000000D+00 E= 2.213417D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398936 2 Cl s 78 1.398986 4 Cl s 32 -1.246626 2 Cl s 79 -1.246671 4 Cl s 30 -1.099758 2 Cl s 77 -1.099797 4 Cl s 34 0.775635 2 Cl s 35 0.772575 2 Cl s 81 0.775661 4 Cl s 82 0.772609 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213693D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399208 2 Cl s 78 -1.399158 4 Cl s 32 -1.247914 2 Cl s 79 1.247870 4 Cl s 30 -1.099844 2 Cl s 77 1.099804 4 Cl s 35 0.806997 2 Cl s 82 -0.806974 4 Cl s 34 0.771432 2 Cl s 81 -0.771404 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027029D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.652950 4 Cl s 77 0.410804 4 Cl s 31 -0.036457 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027029D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.652950 2 Cl s 30 0.410804 2 Cl s 78 0.036458 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.065818D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566509 1 C s 2 0.453002 1 C s 10 0.050864 1 C s 6 0.031147 1 C s Vector 4 Occ=1.000000D+00 E=-9.844880D+00 MO Center= -5.6D-02, 4.1D-02, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.501629 4 Cl s 79 0.405856 4 Cl s 33 -0.357277 2 Cl s 32 -0.289052 2 Cl s 78 -0.266749 4 Cl s 31 0.189981 2 Cl s 77 -0.099342 4 Cl s 30 0.070753 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.844872D+00 MO Center= 3.4D-01, -1.6D-01, -3.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.501598 2 Cl s 32 0.405866 2 Cl s 80 0.357233 4 Cl s 79 0.289065 4 Cl s 31 -0.266751 2 Cl s 78 -0.189984 4 Cl s 30 -0.099343 2 Cl s 77 -0.070753 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570333D+00 MO Center= -4.0D-01, 2.2D-01, 1.3D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.206372 4 Cl pz 88 0.327024 4 Cl pz 36 -0.206871 2 Cl px 38 0.149746 2 Cl pz 37 0.100414 2 Cl py 39 -0.056072 2 Cl px 83 0.048695 4 Cl px 91 0.045078 4 Cl pz 41 0.040586 2 Cl pz 40 0.027218 2 Cl py Vector 7 Occ=1.000000D+00 E=-7.570330D+00 MO Center= 6.8D-01, -3.4D-01, -1.1D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.910012 2 Cl px 38 -0.659176 2 Cl pz 37 -0.441699 2 Cl py 85 0.274241 4 Cl pz 39 0.246691 2 Cl px 41 -0.178694 2 Cl pz 40 -0.119735 2 Cl py 88 0.074353 4 Cl pz 42 0.034067 2 Cl px Vector 8 Occ=1.000000D+00 E=-7.563065D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.060545 4 Cl px 84 -0.631476 4 Cl py 86 0.287354 4 Cl px 87 -0.171099 4 Cl py 38 -0.083922 2 Cl pz 36 -0.045846 2 Cl px 85 -0.042140 4 Cl pz 89 0.038184 4 Cl px 37 0.030579 2 Cl py Vector 9 Occ=1.000000D+00 E=-7.563062D+00 MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.031849 2 Cl pz 36 0.564683 2 Cl px 37 -0.376453 2 Cl py 41 0.279580 2 Cl pz 39 0.153000 2 Cl px 40 -0.102000 2 Cl py 83 0.086229 4 Cl px 84 -0.051335 4 Cl py 44 0.037131 2 Cl pz Vector 10 Occ=1.000000D+00 E=-7.561835D+00 MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.043264 4 Cl py 83 0.620103 4 Cl px 87 0.282647 4 Cl py 37 -0.217376 2 Cl py 86 0.168001 4 Cl px 36 -0.116652 2 Cl px 40 -0.058895 2 Cl py 90 0.037921 4 Cl py 39 -0.031604 2 Cl px 85 -0.026298 4 Cl pz Vector 11 Occ=1.000000D+00 E=-7.561832D+00 MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.067533 2 Cl py 36 0.572909 2 Cl px 40 0.289221 2 Cl py 84 0.212422 4 Cl py 39 0.155215 2 Cl px 83 0.126262 4 Cl px 38 0.075906 2 Cl pz 87 0.057548 4 Cl py 43 0.038756 2 Cl py 86 0.034207 4 Cl px Vector 12 Occ=1.000000D+00 E=-1.016212D+00 MO Center= -6.4D-02, 3.1D-02, -3.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.405397 2 Cl s 81 0.405429 4 Cl s 6 0.247558 1 C s 33 -0.236666 2 Cl s 80 -0.236685 4 Cl s 35 0.138149 2 Cl s 82 0.138163 4 Cl s 32 -0.122066 2 Cl s 79 -0.122075 4 Cl s 2 -0.093095 1 C s Vector 13 Occ=1.000000D+00 E=-9.446943D-01 MO Center= 3.5D-02, -2.0D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482432 2 Cl s 81 -0.482404 4 Cl s 33 -0.280524 2 Cl s 80 0.280507 4 Cl s 35 0.180745 2 Cl s 82 -0.180735 4 Cl s 32 -0.144664 2 Cl s 79 0.144656 4 Cl s 9 -0.087393 1 C pz 51 0.080388 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.060684D-01 MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406075 1 C s 34 -0.255589 2 Cl s 81 -0.255591 4 Cl s 68 0.155444 3 H s 35 -0.151901 2 Cl s 82 -0.151901 4 Cl s 33 0.148776 2 Cl s 80 0.148777 4 Cl s 94 -0.136080 4 Cl pz 2 -0.129564 1 C s Vector 15 Occ=1.000000D+00 E=-5.547994D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235726 2 Cl pz 94 -0.212356 4 Cl pz 68 -0.197211 3 H s 7 0.172677 1 C px 38 -0.151498 2 Cl pz 85 0.136289 4 Cl pz 8 -0.134001 1 C py 67 -0.125107 3 H s 3 0.115748 1 C px 9 0.111562 1 C pz Vector 16 Occ=1.000000D+00 E=-5.232125D-01 MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.318642 4 Cl pz 45 0.293947 2 Cl px 9 0.211531 1 C pz 85 0.204596 4 Cl pz 36 -0.187004 2 Cl px 91 -0.151554 4 Cl pz 35 0.139017 2 Cl s 82 -0.139007 4 Cl s 42 0.138054 2 Cl px 97 -0.132240 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.546392D-01 MO Center= -6.8D-03, -2.2D-02, 2.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294089 2 Cl py 93 0.268461 4 Cl py 92 0.232688 4 Cl px 45 0.182812 2 Cl px 37 -0.177666 2 Cl py 49 0.161949 2 Cl py 84 -0.162581 4 Cl py 96 0.148589 4 Cl py 83 -0.142990 4 Cl px 43 0.131409 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.029105D-01 MO Center= 1.6D-02, 3.8D-03, 6.8D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.279846 4 Cl px 45 0.229380 2 Cl px 93 -0.230372 4 Cl py 47 0.223786 2 Cl pz 46 -0.204350 2 Cl py 95 0.182543 4 Cl px 83 -0.172690 4 Cl px 50 0.155952 2 Cl pz 96 -0.149331 4 Cl py 36 -0.143086 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.977803D-01 MO Center= 1.2D-01, -3.3D-02, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408350 4 Cl py 46 -0.368580 2 Cl py 96 0.261569 4 Cl py 84 -0.248438 4 Cl py 49 -0.236573 2 Cl py 37 0.223516 2 Cl py 90 0.187843 4 Cl py 43 -0.168871 2 Cl py 47 0.146461 2 Cl pz 45 -0.102935 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.907561D-01 MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.401898 4 Cl px 47 0.371963 2 Cl pz 95 -0.265945 4 Cl px 50 0.242293 2 Cl pz 83 0.241304 4 Cl px 38 -0.227279 2 Cl pz 89 -0.182699 4 Cl px 44 0.173031 2 Cl pz 45 0.173581 2 Cl px 94 0.122599 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.306422D-02 MO Center= -5.3D-01, -3.0D-03, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389354 1 C py 16 0.374299 1 C py 11 0.270717 1 C px 8 0.264901 1 C py 10 -0.243257 1 C s 15 0.238438 1 C px 96 -0.188947 4 Cl py 49 -0.187732 2 Cl py 4 0.177042 1 C py 7 0.175266 1 C px Vector 22 Occ=0.000000D+00 E= 5.975589D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.381215 3 H s 14 -1.484352 1 C s 15 0.867796 1 C px 16 -0.840407 1 C py 17 0.600299 1 C pz 51 -0.536138 2 Cl s 98 -0.536246 4 Cl s 10 -0.351721 1 C s 54 -0.234255 2 Cl pz 97 -0.196679 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.527258D-02 MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.331412 1 C s 51 -3.513703 2 Cl s 98 -3.513872 4 Cl s 101 1.753607 4 Cl pz 15 1.741413 1 C px 52 1.239724 2 Cl px 54 -1.142252 2 Cl pz 17 0.954130 1 C pz 16 -0.631883 1 C py 53 -0.520294 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.745244D-02 MO Center= 8.5D-02, 2.7D-02, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.104511 2 Cl s 98 -4.104510 4 Cl s 17 3.004164 1 C pz 101 2.008083 4 Cl pz 52 -1.643004 2 Cl px 15 -1.387096 1 C px 54 0.994041 2 Cl pz 16 0.713376 1 C py 53 0.644612 2 Cl py 35 -0.346287 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.884664D-02 MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.161042 1 C s 10 -2.142576 1 C s 70 -2.147835 3 H s 51 -0.941445 2 Cl s 98 -0.941286 4 Cl s 52 0.583802 2 Cl px 53 -0.548563 2 Cl py 101 0.549933 4 Cl pz 97 -0.458377 4 Cl pz 100 -0.450925 4 Cl py Vector 26 Occ=0.000000D+00 E= 6.504829D-02 MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.934377 1 C s 51 -1.127812 2 Cl s 98 -1.127833 4 Cl s 15 0.886052 1 C px 100 0.531768 4 Cl py 52 0.523474 2 Cl px 53 0.474182 2 Cl py 10 -0.460954 1 C s 17 0.425639 1 C pz 99 0.411554 4 Cl px Vector 27 Occ=0.000000D+00 E= 8.458766D-02 MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.206876 1 C pz 51 1.060804 2 Cl s 98 -1.061117 4 Cl s 52 0.697525 2 Cl px 99 -0.627896 4 Cl px 15 -0.557110 1 C px 101 -0.476039 4 Cl pz 53 -0.416427 2 Cl py 100 0.380635 4 Cl py 95 0.353402 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.254124D-02 MO Center= -1.9D-02, -6.8D-02, 7.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.374009 1 C s 51 -4.608596 2 Cl s 98 -4.608562 4 Cl s 15 3.011975 1 C px 17 1.680499 1 C pz 54 -1.468804 2 Cl pz 16 -1.220879 1 C py 10 -1.168986 1 C s 99 -1.127427 4 Cl px 101 0.691777 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.850185D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.331599 2 Cl py 100 -1.264940 4 Cl py 99 -0.686258 4 Cl px 52 0.556617 2 Cl px 49 -0.551468 2 Cl py 96 0.522968 4 Cl py 95 0.261866 4 Cl px 48 -0.206451 2 Cl px 51 0.170927 2 Cl s 98 -0.170914 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.070506D-01 MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.504761 2 Cl s 98 3.504890 4 Cl s 14 -2.969126 1 C s 15 -2.669001 1 C px 70 -2.651396 3 H s 10 -1.517844 1 C s 17 -1.200271 1 C pz 53 1.039736 2 Cl py 100 1.014996 4 Cl py 97 -0.685275 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.151010D-01 MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.196241 1 C s 10 1.384783 1 C s 15 -1.314349 1 C px 53 0.965699 2 Cl py 99 0.968536 4 Cl px 69 -0.955738 3 H s 16 -0.935368 1 C py 97 0.757204 4 Cl pz 54 0.742406 2 Cl pz 70 -0.686477 3 H s Vector 32 Occ=0.000000D+00 E= 1.174958D-01 MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.989798 1 C pz 51 3.511342 2 Cl s 98 -3.511702 4 Cl s 15 -1.842100 1 C px 99 1.658048 4 Cl px 54 -1.574705 2 Cl pz 16 0.947336 1 C py 52 -0.858172 2 Cl px 100 -0.743298 4 Cl py 97 0.674256 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.442890D-01 MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.725093 1 C s 70 -7.862046 3 H s 16 4.200167 1 C py 51 -2.786815 2 Cl s 98 -2.786671 4 Cl s 17 -1.781475 1 C pz 15 -1.697884 1 C px 53 -1.502162 2 Cl py 69 -1.426704 3 H s 101 1.399706 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.471866D-01 MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.503381 1 C pz 99 1.236841 4 Cl px 13 -1.116644 1 C pz 54 -0.983320 2 Cl pz 48 0.972933 2 Cl px 97 -0.944902 4 Cl pz 52 -0.855880 2 Cl px 15 -0.694484 1 C px 11 0.515603 1 C px 100 -0.467315 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.601904D-01 MO Center= -5.6D-02, -5.8D-02, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.621856 1 C s 51 -11.351427 2 Cl s 98 -11.351350 4 Cl s 15 4.002374 1 C px 101 3.844308 4 Cl pz 52 2.904183 2 Cl px 35 2.734046 2 Cl s 82 2.734065 4 Cl s 54 -2.413145 2 Cl pz 17 2.379806 1 C pz Vector 36 Occ=0.000000D+00 E= 1.922769D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.756834 2 Cl s 98 -13.757420 4 Cl s 17 8.009926 1 C pz 101 4.293458 4 Cl pz 52 -3.923228 2 Cl px 15 -3.698099 1 C px 35 -3.491717 2 Cl s 82 3.491823 4 Cl s 16 1.901811 1 C py 53 1.546022 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.047052D-01 MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.759993 3 H s 16 -3.400033 1 C py 10 -3.120112 1 C s 70 2.388756 3 H s 15 2.169921 1 C px 51 -2.171669 2 Cl s 98 -2.171128 4 Cl s 17 1.809119 1 C pz 11 1.048942 1 C px 12 -0.985277 1 C py Vector 38 Occ=0.000000D+00 E= 3.812419D-01 MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.421907 1 C s 10 3.286281 1 C s 69 -2.292667 3 H s 51 -1.901942 2 Cl s 98 -1.901985 4 Cl s 35 1.868698 2 Cl s 82 1.868815 4 Cl s 6 -1.395617 1 C s 16 1.272518 1 C py 101 1.278271 4 Cl pz Vector 39 Occ=0.000000D+00 E= 4.010710D-01 MO Center= -7.8D-02, 1.1D-01, -6.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980410 2 Cl s 82 -1.980292 4 Cl s 97 1.389730 4 Cl pz 101 -1.352384 4 Cl pz 54 -1.225848 2 Cl pz 48 -0.973995 2 Cl px 50 0.947828 2 Cl pz 51 -0.900500 2 Cl s 98 0.900379 4 Cl s 17 0.735520 1 C pz Vector 40 Occ=0.000000D+00 E= 4.171692D-01 MO Center= -8.7D-02, -1.8D-01, 3.8D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.506052 1 C s 14 -6.648768 1 C s 6 -3.948792 1 C s 24 -2.207422 1 C dxx 27 -2.112536 1 C dyy 70 2.043324 3 H s 29 -2.016820 1 C dzz 97 1.690605 4 Cl pz 11 1.360696 1 C px 51 1.266946 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.237578D-01 MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.638688 2 Cl py 112 -0.593802 4 Cl dyz 62 0.520925 2 Cl dxy 96 -0.500062 4 Cl py 28 0.470728 1 C dyz 53 -0.471213 2 Cl py 99 0.382370 4 Cl px 95 -0.376257 4 Cl px 100 0.334586 4 Cl py 110 -0.321199 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.507555D-01 MO Center= 7.6D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.399244 2 Cl s 82 2.399150 4 Cl s 51 -2.333839 2 Cl s 98 -2.333851 4 Cl s 15 1.725618 1 C px 16 -1.734220 1 C py 70 1.577504 3 H s 69 1.554383 3 H s 14 1.384750 1 C s 54 -1.301063 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.578198D-01 MO Center= 5.3D-01, 4.3D-02, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.819370 1 C s 51 -1.939280 2 Cl s 98 -1.939284 4 Cl s 10 1.422763 1 C s 48 1.336082 2 Cl px 95 1.296492 4 Cl px 15 1.017788 1 C px 35 0.845051 2 Cl s 82 0.844993 4 Cl s 99 -0.829904 4 Cl px Vector 44 Occ=0.000000D+00 E= 4.590350D-01 MO Center= 6.4D-03, 8.7D-02, -1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.814142 1 C s 35 -1.697855 2 Cl s 82 -1.697843 4 Cl s 97 1.384288 4 Cl pz 49 -1.055327 2 Cl py 50 -0.850875 2 Cl pz 48 0.687527 2 Cl px 101 -0.686056 4 Cl pz 34 0.575548 2 Cl s 81 0.575552 4 Cl s Vector 45 Occ=0.000000D+00 E= 4.623821D-01 MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.473217 2 Cl s 98 -2.473668 4 Cl s 50 1.463559 2 Cl pz 13 1.329802 1 C pz 97 1.120435 4 Cl pz 17 1.114640 1 C pz 95 -0.819643 4 Cl px 99 0.742340 4 Cl px 52 -0.721782 2 Cl px 11 -0.613998 1 C px Vector 46 Occ=0.000000D+00 E= 4.704197D-01 MO Center= -2.5D-01, 5.6D-02, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.389400 1 C s 70 -3.341654 3 H s 69 -2.536171 3 H s 16 1.827629 1 C py 51 -1.359944 2 Cl s 98 -1.359542 4 Cl s 15 -1.063623 1 C px 17 -0.925352 1 C pz 10 -0.828984 1 C s 6 0.636965 1 C s Vector 47 Occ=0.000000D+00 E= 4.766260D-01 MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.783601 1 C pz 48 -1.581593 2 Cl px 97 1.488549 4 Cl pz 49 1.137188 2 Cl py 95 0.964080 4 Cl px 11 -0.823485 1 C px 96 -0.819583 4 Cl py 99 -0.785906 4 Cl px 100 0.664291 4 Cl py 52 0.638415 2 Cl px Vector 48 Occ=0.000000D+00 E= 4.887513D-01 MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.109885 2 Cl px 95 -0.958697 4 Cl px 96 -0.878809 4 Cl py 49 0.801066 2 Cl py 99 0.706623 4 Cl px 52 -0.652154 2 Cl px 53 -0.618757 2 Cl py 65 -0.596403 2 Cl dyz 100 0.590698 4 Cl py 109 0.480695 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122141D-01 MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.225243 1 C s 51 -3.825626 2 Cl s 98 -3.825462 4 Cl s 14 3.090603 1 C s 70 2.345535 3 H s 15 2.063788 1 C px 35 1.992633 2 Cl s 82 1.992420 4 Cl s 6 -1.490381 1 C s 16 -1.259214 1 C py Vector 50 Occ=0.000000D+00 E= 5.335045D-01 MO Center= 6.5D-02, -8.3D-04, 3.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.555362 2 Cl s 98 -5.555717 4 Cl s 35 -3.098113 2 Cl s 82 3.098215 4 Cl s 17 2.434750 1 C pz 101 1.502490 4 Cl pz 13 1.328631 1 C pz 34 1.268425 2 Cl s 81 -1.268470 4 Cl s 52 -1.251606 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.435218D-01 MO Center= -2.3D-01, -7.8D-03, -1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.716377 1 C s 12 -0.987212 1 C py 16 0.894148 1 C py 70 -0.880240 3 H s 68 0.777821 3 H s 35 0.579968 2 Cl s 82 0.579589 4 Cl s 10 -0.574426 1 C s 64 -0.451637 2 Cl dyy 112 0.401679 4 Cl dyz Vector 52 Occ=0.000000D+00 E= 5.441538D-01 MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.940266 2 Cl py 96 -0.899591 4 Cl py 51 0.875370 2 Cl s 98 -0.875669 4 Cl s 65 0.800934 2 Cl dyz 100 0.519817 4 Cl py 35 -0.487885 2 Cl s 82 0.488349 4 Cl s 52 -0.448403 2 Cl px 46 -0.438548 2 Cl py Vector 53 Occ=0.000000D+00 E= 5.608122D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.481678 1 C s 14 -7.717750 1 C s 35 -4.278421 2 Cl s 82 -4.278291 4 Cl s 51 4.159230 2 Cl s 98 4.159307 4 Cl s 69 -4.054306 3 H s 6 -2.590942 1 C s 11 -1.813247 1 C px 29 -1.638288 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.923948D-01 MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.676612 1 C s 69 -2.186839 3 H s 12 1.922107 1 C py 35 1.913247 2 Cl s 82 1.913254 4 Cl s 10 1.731595 1 C s 51 -1.522843 2 Cl s 98 -1.522769 4 Cl s 52 0.713347 2 Cl px 34 -0.698031 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.403238D-01 MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.871230 1 C s 35 8.605234 2 Cl s 82 8.604759 4 Cl s 10 -6.700489 1 C s 51 -5.618460 2 Cl s 98 -5.618091 4 Cl s 34 -2.880647 2 Cl s 81 -2.880477 4 Cl s 6 2.255093 1 C s 11 -2.245254 1 C px Vector 56 Occ=0.000000D+00 E= 6.464634D-01 MO Center= -3.1D-02, 1.4D-03, -1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.185417 2 Cl s 82 -9.186224 4 Cl s 51 -6.638686 2 Cl s 98 6.639244 4 Cl s 17 -3.466034 1 C pz 34 -3.226220 2 Cl s 81 3.226484 4 Cl s 13 2.300945 1 C pz 101 -2.220478 4 Cl pz 61 -1.883414 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.190584D-01 MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.545794 2 Cl s 82 -3.545758 4 Cl s 51 -3.005931 2 Cl s 98 3.005938 4 Cl s 17 -2.199082 1 C pz 13 2.017190 1 C pz 52 1.132426 2 Cl px 95 1.129350 4 Cl px 34 -1.032374 2 Cl s 48 -1.027629 2 Cl px Vector 58 Occ=0.000000D+00 E= 7.924810D-01 MO Center= -3.6D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.281567 1 C py 68 -2.115507 3 H s 70 1.573370 3 H s 16 -1.512180 1 C py 14 -1.238854 1 C s 10 1.206815 1 C s 112 0.990880 4 Cl dyz 13 -0.928826 1 C pz 35 0.884046 2 Cl s 82 0.884276 4 Cl s Vector 59 Occ=0.000000D+00 E= 8.315578D-01 MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.997354 2 Cl s 82 1.996860 4 Cl s 14 1.837103 1 C s 6 -1.751765 1 C s 10 1.476663 1 C s 68 1.422179 3 H s 11 1.137998 1 C px 27 -1.118520 1 C dyy 24 -0.952005 1 C dxx 34 -0.903443 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.908762D-01 MO Center= -1.4D-01, 4.3D-02, -7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.293540 2 Cl s 82 -4.293294 4 Cl s 34 -1.791042 2 Cl s 81 1.790970 4 Cl s 51 -1.534937 2 Cl s 98 1.534891 4 Cl s 111 1.394232 4 Cl dyy 64 -1.283709 2 Cl dyy 108 1.278767 4 Cl dxx 97 1.248904 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.279047D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.081633 1 C s 35 -4.864510 2 Cl s 82 -4.864445 4 Cl s 11 2.573281 1 C px 14 -2.163124 1 C s 34 1.501965 2 Cl s 81 1.501953 4 Cl s 51 1.401137 2 Cl s 98 1.401098 4 Cl s 97 1.282345 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.608756D-01 MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.109890 2 Cl s 82 -4.110517 4 Cl s 13 2.082419 1 C pz 34 -1.348983 2 Cl s 81 1.349179 4 Cl s 51 -1.204345 2 Cl s 98 1.204505 4 Cl s 48 -1.095517 2 Cl px 64 -1.057456 2 Cl dyy 97 1.009652 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.071767D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.255051 1 C s 35 -3.823093 2 Cl s 82 -3.823324 4 Cl s 14 -3.455776 1 C s 25 -2.094439 1 C dxy 68 -1.834104 3 H s 6 -1.406757 1 C s 34 1.232086 2 Cl s 81 1.232155 4 Cl s 24 -1.174376 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.167544D+00 MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.659446 1 C s 35 -4.654257 2 Cl s 82 -4.653673 4 Cl s 14 -3.881740 1 C s 27 -2.779664 1 C dyy 6 -2.069866 1 C s 11 1.911852 1 C px 51 1.867217 2 Cl s 98 1.867071 4 Cl s 12 -1.299611 1 C py Vector 65 Occ=0.000000D+00 E= 1.203317D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.971464 2 Cl s 82 -4.972070 4 Cl s 13 4.130299 1 C pz 11 -1.906832 1 C px 26 1.713293 1 C dxz 97 1.594166 4 Cl pz 48 -1.353588 2 Cl px 34 -1.284032 2 Cl s 81 1.284165 4 Cl s 28 1.060381 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.255349D+00 MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.885274 1 C s 26 -2.541003 1 C dxz 68 2.096627 3 H s 35 -2.054437 2 Cl s 82 -2.054046 4 Cl s 24 -2.034990 1 C dxx 27 -1.840859 1 C dyy 6 -1.810049 1 C s 69 -1.528116 3 H s 28 1.385676 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.342749D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.022976 1 C dyz 26 -1.805118 1 C dxz 29 -1.798522 1 C dzz 25 -1.757231 1 C dxy 76 -1.269589 3 H pz 24 1.217199 1 C dxx 63 1.136569 2 Cl dxz 113 1.136165 4 Cl dzz 94 -1.037768 4 Cl pz 13 -0.904831 1 C pz Vector 68 Occ=0.000000D+00 E= 1.412316D+00 MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.366160 1 C s 68 4.222405 3 H s 6 -4.155629 1 C s 29 -3.599011 1 C dzz 24 -3.362308 1 C dxx 27 -3.277086 1 C dyy 25 2.112494 1 C dxy 75 -1.902222 3 H py 69 1.810504 3 H s 35 1.705535 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504167D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.077609 1 C s 68 -2.894540 3 H s 14 -2.767482 1 C s 29 -2.712872 1 C dzz 69 -2.538660 3 H s 24 -1.993008 1 C dxx 27 -1.597883 1 C dyy 11 -1.464835 1 C px 12 1.470501 1 C py 26 1.361605 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.754884D+00 MO Center= 1.6D-01, -7.5D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.441393 2 Cl s 82 -11.441553 4 Cl s 51 -5.088231 2 Cl s 98 5.088370 4 Cl s 61 -3.584649 2 Cl dxx 64 -3.571802 2 Cl dyy 113 3.574246 4 Cl dzz 108 3.543254 4 Cl dxx 111 3.558516 4 Cl dyy 66 -3.519446 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.774632D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.124598 2 Cl s 82 11.124609 4 Cl s 14 7.094798 1 C s 10 -5.479206 1 C s 51 -4.414674 2 Cl s 98 -4.414730 4 Cl s 113 -3.654129 4 Cl dzz 61 -3.550566 2 Cl dxx 66 -3.545608 2 Cl dzz 64 -3.430970 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.258308D+00 MO Center= 6.3D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.313453 2 Cl py 93 -1.274181 4 Cl py 43 1.240674 2 Cl py 90 1.202986 4 Cl py 49 0.726088 2 Cl py 96 0.718506 4 Cl py 92 -0.613099 4 Cl px 89 0.584880 4 Cl px 14 -0.546666 1 C s 45 -0.536617 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.270905D+00 MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.438019 4 Cl px 89 1.340840 4 Cl px 47 1.087544 2 Cl pz 44 -0.960560 2 Cl pz 95 0.923493 4 Cl px 42 -0.828489 2 Cl px 45 0.817174 2 Cl px 48 -0.633662 2 Cl px 50 -0.622912 2 Cl pz 46 0.603616 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308757D+00 MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.454012 4 Cl py 90 -1.306873 4 Cl py 46 -1.162774 2 Cl py 43 1.082328 2 Cl py 47 0.921848 2 Cl pz 96 -0.828518 4 Cl py 44 -0.772611 2 Cl pz 49 0.691743 2 Cl py 84 0.510396 4 Cl py 50 -0.500403 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.321738D+00 MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.248657 4 Cl px 89 -1.131753 4 Cl px 47 1.083796 2 Cl pz 44 -1.027836 2 Cl pz 68 0.885224 3 H s 45 0.792043 2 Cl px 95 -0.696857 4 Cl px 50 -0.669257 2 Cl pz 42 -0.662038 2 Cl px 93 -0.614821 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365828D+00 MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.258550 4 Cl pz 45 -1.053202 2 Cl px 91 -1.048316 4 Cl pz 42 0.885748 2 Cl px 97 -0.651833 4 Cl pz 46 0.612321 2 Cl py 57 -0.583318 2 Cl dxz 13 0.570261 1 C pz 43 -0.518657 2 Cl py 48 0.514125 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.383104D+00 MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.855730 1 C s 68 1.214528 3 H s 103 0.869598 4 Cl dxy 45 0.754407 2 Cl px 94 0.705294 4 Cl pz 56 0.639304 2 Cl dxy 42 -0.628476 2 Cl px 69 -0.595097 3 H s 91 -0.589839 4 Cl pz 109 -0.560086 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398987D+00 MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.923572 2 Cl dyz 103 0.657339 4 Cl dxy 65 -0.625047 2 Cl dyz 105 -0.594124 4 Cl dyy 68 0.536048 3 H s 102 0.528059 4 Cl dxx 109 -0.433216 4 Cl dxy 111 0.424680 4 Cl dyy 57 0.415551 2 Cl dxz 58 -0.399869 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.402549D+00 MO Center= 7.1D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.152740 2 Cl dyz 103 -0.953147 4 Cl dxy 65 -0.732196 2 Cl dyz 109 0.620497 4 Cl dxy 105 0.428912 4 Cl dyy 56 0.401168 2 Cl dxy 93 -0.400933 4 Cl py 102 -0.401464 4 Cl dxx 46 0.395609 2 Cl py 57 0.385262 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.412993D+00 MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.810439 2 Cl s 98 -0.810412 4 Cl s 94 -0.802296 4 Cl pz 17 0.702346 1 C pz 103 -0.699971 4 Cl dxy 47 -0.643898 2 Cl pz 57 -0.638783 2 Cl dxz 63 0.561270 2 Cl dxz 91 0.560163 4 Cl pz 56 0.539642 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.461424D+00 MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.447938 1 C s 35 -0.998083 2 Cl s 82 -0.998036 4 Cl s 57 -0.907875 2 Cl dxz 94 -0.873292 4 Cl pz 68 -0.852570 3 H s 70 0.702808 3 H s 103 0.688885 4 Cl dxy 45 -0.677342 2 Cl px 91 0.655490 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.494293D+00 MO Center= 1.2D-01, -6.4D-02, 7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.156401 4 Cl dyz 112 -1.042975 4 Cl dyz 56 -0.884090 2 Cl dxy 62 0.768869 2 Cl dxy 28 -0.721699 1 C dyz 104 0.610240 4 Cl dxz 110 -0.500141 4 Cl dxz 59 0.470909 2 Cl dyz 55 -0.467415 2 Cl dxx 61 0.459181 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.532154D+00 MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.039547 4 Cl dyz 112 -0.892180 4 Cl dyz 104 0.871945 4 Cl dxz 110 -0.821086 4 Cl dxz 59 -0.807436 2 Cl dyz 65 0.695381 2 Cl dyz 10 -0.634248 1 C s 12 -0.544303 1 C py 61 -0.536790 2 Cl dxx 55 0.532784 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.547215D+00 MO Center= 8.8D-02, -3.1D-02, 4.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.733206 3 H s 10 1.693259 1 C s 35 -1.646298 2 Cl s 82 -1.646483 4 Cl s 66 0.928689 2 Cl dzz 56 -0.779101 2 Cl dxy 6 -0.714099 1 C s 104 0.713279 4 Cl dxz 108 0.700625 4 Cl dxx 110 -0.693681 4 Cl dxz Vector 85 Occ=0.000000D+00 E= 2.571229D+00 MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.038374 4 Cl dxz 110 -0.868925 4 Cl dxz 60 0.689846 2 Cl dzz 35 -0.678358 2 Cl s 63 0.679722 2 Cl dxz 82 0.678282 4 Cl s 57 -0.661223 2 Cl dxz 106 -0.654480 4 Cl dyz 112 0.618673 4 Cl dyz 64 0.552431 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.737612D+00 MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.725202 2 Cl s 82 -4.725359 4 Cl s 13 2.345926 1 C pz 111 1.278342 4 Cl dyy 34 -1.214028 2 Cl s 81 1.214092 4 Cl s 108 1.202479 4 Cl dxx 94 1.160380 4 Cl pz 11 -1.083010 1 C px 64 -1.077238 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.765242D+00 MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.228062 3 H s 12 -1.593005 1 C py 35 -1.218445 2 Cl s 82 -1.217412 4 Cl s 67 -1.141912 3 H s 70 -1.065851 3 H s 16 0.982028 1 C py 6 -0.905082 1 C s 7 0.904225 1 C px 11 0.905379 1 C px Vector 88 Occ=0.000000D+00 E= 2.782549D+00 MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.797839 1 C s 35 -2.662131 2 Cl s 82 -2.662320 4 Cl s 11 1.496096 1 C px 68 1.254123 3 H s 8 -1.114579 1 C py 14 -1.036816 1 C s 63 0.852070 2 Cl dxz 51 0.789244 2 Cl s 98 0.789284 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.020979D+00 MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.654678 3 H s 35 2.271283 2 Cl s 82 2.271379 4 Cl s 10 -2.152487 1 C s 94 -1.987752 4 Cl pz 29 -1.930114 1 C dzz 6 -1.563523 1 C s 45 -1.557678 2 Cl px 14 1.150126 1 C s 91 1.019098 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.259442D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.277478 3 H s 10 -2.355726 1 C s 25 1.714045 1 C dxy 14 1.619060 1 C s 35 1.427426 2 Cl s 82 1.427626 4 Cl s 19 -1.160247 1 C dxy 26 -1.036129 1 C dxz 28 1.034165 1 C dyz 7 0.847192 1 C px Vector 91 Occ=0.000000D+00 E= 3.277803D+00 MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.003926 1 C pz 94 1.670196 4 Cl pz 26 1.386975 1 C dxz 45 -1.318811 2 Cl px 13 1.234932 1 C pz 5 -1.147644 1 C pz 29 1.077164 1 C dzz 113 -1.062788 4 Cl dzz 7 -0.925146 1 C px 63 -0.908133 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.330819D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.164689 3 H s 27 -1.215322 1 C dyy 6 -1.156053 1 C s 11 1.123141 1 C px 10 1.057886 1 C s 35 -0.975269 2 Cl s 82 -0.975258 4 Cl s 20 -0.798999 1 C dxz 18 -0.768147 1 C dxx 29 -0.758078 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.357774D+00 MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.487725 1 C dyz 28 -1.165810 1 C dyz 20 0.908916 1 C dxz 35 -0.852658 2 Cl s 82 0.852755 4 Cl s 26 -0.691861 1 C dxz 13 -0.485975 1 C pz 19 -0.451115 1 C dxy 18 -0.438939 1 C dxx 25 0.361048 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.475511D+00 MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.386237 3 H s 8 -2.030078 1 C py 6 -1.963958 1 C s 7 1.955440 1 C px 10 1.921121 1 C s 27 -1.545718 1 C dyy 26 -1.474717 1 C dxz 9 1.384995 1 C pz 28 1.330938 1 C dyz 75 -1.292297 3 H py Vector 95 Occ=0.000000D+00 E= 3.496253D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.648135 2 Cl s 82 -1.648605 4 Cl s 20 -0.957151 1 C dxz 113 0.910963 4 Cl dzz 34 0.898835 2 Cl s 81 -0.899048 4 Cl s 9 -0.845241 1 C pz 23 -0.776201 1 C dzz 51 -0.777156 2 Cl s 98 0.777342 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513841D+00 MO Center= -5.2D-01, 1.9D-01, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.521229 1 C s 6 -1.536675 1 C s 35 -1.543104 2 Cl s 82 -1.542706 4 Cl s 113 1.257296 4 Cl dzz 24 -1.239455 1 C dxx 27 -1.137870 1 C dyy 68 1.115409 3 H s 94 -1.021310 4 Cl pz 20 0.911403 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.964861D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.835055 3 H px 72 0.808257 3 H py 74 -0.700547 3 H px 14 0.663769 1 C s 75 -0.658582 3 H py 10 0.439316 1 C s 24 -0.394453 1 C dxx 21 -0.384589 1 C dyy 51 -0.384612 2 Cl s 98 -0.384648 4 Cl s Vector 98 Occ=0.000000D+00 E= 4.022758D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.145850 2 Cl s 81 1.145977 4 Cl s 13 1.132131 1 C pz 73 1.068827 3 H pz 76 -1.050173 3 H pz 28 0.664935 1 C dyz 22 -0.542807 1 C dyz 11 -0.522703 1 C px 71 -0.493509 3 H px 74 0.484894 3 H px Vector 99 Occ=0.000000D+00 E= 4.494052D+00 MO Center= 6.3D-02, -9.5D-03, 3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.491369 2 Cl s 82 7.491149 4 Cl s 34 4.822302 2 Cl s 81 4.822120 4 Cl s 14 3.701246 1 C s 113 -3.106499 4 Cl dzz 61 -3.026793 2 Cl dxx 66 -3.028722 2 Cl dzz 108 -2.949056 4 Cl dxx 64 -2.928688 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.575160D+00 MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.195180 2 Cl s 82 -8.195448 4 Cl s 34 4.704464 2 Cl s 81 -4.704573 4 Cl s 108 3.094480 4 Cl dxx 111 3.102234 4 Cl dyy 64 -3.074994 2 Cl dyy 66 -3.028603 2 Cl dzz 61 -2.961224 2 Cl dxx 51 -2.860210 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.759062D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.005420 2 Cl s 82 2.005538 4 Cl s 10 -1.759313 1 C s 34 1.285846 2 Cl s 81 1.285891 4 Cl s 69 1.207022 3 H s 19 -0.984340 1 C dxy 72 0.836667 3 H py 111 -0.769133 4 Cl dyy 22 -0.744971 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.640705D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.674985 1 C s 10 6.561251 1 C s 18 -3.208154 1 C dxx 21 -3.204100 1 C dyy 23 -3.210514 1 C dzz 24 -2.486982 1 C dxx 27 -2.488379 1 C dyy 29 -2.495064 1 C dzz 2 -1.847734 1 C s 14 -1.638847 1 C s Vector 103 Occ=0.000000D+00 E= 1.433756D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.407130 2 Cl s 81 3.407222 4 Cl s 35 3.348438 2 Cl s 82 3.348561 4 Cl s 32 -2.229310 2 Cl s 79 -2.229373 4 Cl s 55 -1.805434 2 Cl dxx 58 -1.804933 2 Cl dyy 60 -1.803980 2 Cl dzz 102 -1.803531 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437116D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533807 2 Cl s 82 -3.533734 4 Cl s 34 3.395836 2 Cl s 81 -3.395737 4 Cl s 32 -2.230955 2 Cl s 79 2.230892 4 Cl s 55 -1.824131 2 Cl dxx 58 -1.819255 2 Cl dyy 60 -1.820697 2 Cl dzz 107 1.827545 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589918D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.256219 2 Cl py 37 2.232822 2 Cl py 87 2.229976 4 Cl py 84 2.206833 4 Cl py 43 -1.582828 2 Cl py 90 -1.564233 4 Cl py 86 0.958933 4 Cl px 83 0.948962 4 Cl px 39 0.908019 2 Cl px 36 0.898540 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.592130D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.361602 4 Cl px 83 2.337584 4 Cl px 89 -1.659547 4 Cl px 41 -1.619786 2 Cl pz 38 -1.603294 2 Cl pz 39 -1.525054 2 Cl px 36 -1.509572 2 Cl px 44 1.138483 2 Cl pz 42 1.071383 2 Cl px 40 -0.987439 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599854D+01 MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.372588 4 Cl py 84 2.350238 4 Cl py 40 -2.013864 2 Cl py 37 -1.994820 2 Cl py 90 -1.678861 4 Cl py 43 1.423282 2 Cl py 41 1.368122 2 Cl pz 38 1.355346 2 Cl pz 44 -0.970553 2 Cl pz 93 0.903594 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610962D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.248241 4 Cl px 83 2.229503 4 Cl px 41 1.935227 2 Cl pz 38 1.918973 2 Cl pz 89 -1.605754 4 Cl px 39 1.402144 2 Cl px 36 1.390614 2 Cl px 44 -1.379400 2 Cl pz 42 -1.004868 2 Cl px 87 -0.959661 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678080D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477779 4 Cl pz 88 2.481797 4 Cl pz 36 -1.934726 2 Cl px 39 -1.937823 2 Cl px 91 -1.888731 4 Cl pz 42 1.474765 2 Cl px 94 1.322895 4 Cl pz 38 1.226503 2 Cl pz 41 1.228505 2 Cl pz 45 -1.028795 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750188D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536395 4 Cl pz 88 2.525508 4 Cl pz 91 -2.009368 4 Cl pz 36 1.855582 2 Cl px 39 1.847548 2 Cl px 38 -1.555426 2 Cl pz 41 -1.548903 2 Cl pz 94 1.556126 4 Cl pz 42 -1.471704 2 Cl px 44 1.229341 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404301D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.729831 1 C s 6 5.358616 1 C s 2 -4.391910 1 C s 29 -2.785103 1 C dzz 24 -2.715577 1 C dxx 27 -2.671642 1 C dyy 18 -2.642589 1 C dxx 23 -2.649535 1 C dzz 21 -2.635155 1 C dyy 1 2.513413 1 C s Vector 112 Occ=0.000000D+00 E= 2.213433D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398939 2 Cl s 78 1.398984 4 Cl s 32 -1.246622 2 Cl s 79 -1.246662 4 Cl s 30 -1.099760 2 Cl s 77 -1.099795 4 Cl s 34 0.775628 2 Cl s 35 0.772561 2 Cl s 81 0.775651 4 Cl s 82 0.772592 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213710D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399206 2 Cl s 78 -1.399162 4 Cl s 32 -1.247905 2 Cl s 79 1.247866 4 Cl s 30 -1.099841 2 Cl s 77 1.099806 4 Cl s 35 0.806997 2 Cl s 82 -0.806977 4 Cl s 34 0.771424 2 Cl s 81 -0.771399 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.950 0.950 0.997 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.997 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.947 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.982 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.959 0.960 0.955 0.844 0.870 0.994 0.995 0.998 0.986 0.984 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 51 overlap 0.994 0.964 0.890 0.876 0.992 0.950 0.992 0.998 0.988 0.936 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.996 0.995 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.996 1.000 0.769 1.000 0.769 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) center of mass -------------- x = 0.03414429 y = -0.02343879 z = 0.02134578 moments of inertia (a.u.) ------------------ 460.645042279439 57.343366503419 181.125852268038 57.343366503419 546.826069133926 -94.141461453442 181.125852268038 -94.141461453442 144.847354389493 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 -0.223566 0.361458 -0.592816 0.007792 1 0 1 0 0.258932 0.119305 0.136198 0.003429 1 0 0 1 -0.164681 0.138244 -0.306322 0.003397 2 2 0 0 -22.804379 -42.504891 -39.455456 59.155968 2 1 1 0 -0.944123 14.400725 14.693394 -30.038242 2 1 0 1 0.393831 43.307675 43.242060 -86.155904 2 0 2 0 -23.249720 -20.307451 -18.795574 15.853305 2 0 1 1 -0.417419 -22.653092 -22.154870 44.390544 2 0 0 2 -22.890789 -118.333590 -115.441198 210.883999 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.000307 0.000276 0.000082 2 Cl 1.401690 -0.698492 -2.309990 -0.000087 -0.000082 -0.000014 3 H -2.319439 1.743025 -1.484818 -0.000138 -0.000109 -0.000040 4 Cl -0.869882 0.469752 2.609875 -0.000082 -0.000085 -0.000028 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 6.56 | ---------------------------------------- | WALL | 0.01 | 6.56 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -959.03100446 -4.4D-07 0.00004 0.00003 0.00049 0.00083 105.3 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.70560 -0.00003 2 Stretch 1 3 1.07660 0.00003 3 Stretch 1 4 1.70558 -0.00004 4 Bend 2 1 3 117.03541 -0.00000 5 Bend 2 1 4 118.62359 0.00002 6 Bend 3 1 4 117.03761 -0.00000 7 Torsion 2 1 3 4 -149.79723 -0.00003 8 Torsion 2 1 4 3 149.30435 0.00003 9 Torsion 3 1 2 4 149.30501 0.00003 10 Torsion 2 4 1 3 -149.30435 -0.00003 11 Torsion 3 2 1 4 -149.30501 -0.00003 12 Torsion 2 3 1 4 149.79723 0.00003 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -959.03100446 -4.4D-07 0.00004 0.00003 0.00049 0.00083 105.3 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.70560 -0.00003 2 Stretch 1 3 1.07660 0.00003 3 Stretch 1 4 1.70558 -0.00004 4 Bend 2 1 3 117.03541 -0.00000 5 Bend 2 1 4 118.62359 0.00002 6 Bend 3 1 4 117.03761 -0.00000 7 Torsion 2 1 3 4 -149.79723 -0.00003 8 Torsion 2 1 4 3 149.30435 0.00003 9 Torsion 3 1 2 4 149.30501 0.00003 10 Torsion 2 4 1 3 -149.30435 -0.00003 11 Torsion 3 2 1 4 -149.30501 -0.00003 12 Torsion 2 3 1 4 149.79723 0.00003 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.59210574 0.18953269 -0.31837306 2 Cl 17.0000 0.74174252 -0.36962599 -1.22239415 3 H 1.0000 -1.22739453 0.92236943 -0.78573177 4 Cl 17.0000 -0.46032179 0.24858182 1.38108638 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 125.8872115669 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0077921044 0.0034292870 0.0033971052 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.70560 -0.01076 2 Stretch 1 3 1.07660 -0.00065 3 Stretch 1 4 1.70558 -0.01058 4 Bend 2 1 3 117.03541 0.19697 5 Bend 2 1 4 118.62359 -0.50138 6 Bend 3 1 4 117.03761 0.18042 7 Torsion 2 1 3 4 -149.79723 0.38902 8 Torsion 2 1 4 3 149.30435 -0.17571 9 Torsion 3 1 2 4 149.30501 -0.18064 10 Torsion 2 4 1 3 -149.30435 0.17571 11 Torsion 3 2 1 4 -149.30501 0.18064 12 Torsion 2 3 1 4 149.79723 -0.38902 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Cl | 1 C | 3.22311 | 1.70560 3 H | 1 C | 2.03448 | 1.07660 4 Cl | 1 C | 3.22309 | 1.70558 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 Cl | 1 C | 3 H | 117.04 2 Cl | 1 C | 4 Cl | 118.62 3 H | 1 C | 4 Cl | 117.04 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== Task times cpu: 104.5s wall: 105.3s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- xcut cfac 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 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1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 000000000000 0.0000000000000000 MetaGGA xc detected NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 105.4 Time prior to 1st pass: 105.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255036 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.0310044652 -1.08D+03 2.89D-07 8.85D-11 107.7 1.25D-07 1.12D-10 d= 0,ls=0.0,diis 2 -959.0310044651 8.12D-11 1.03D-07 6.58D-11 110.1 5.39D-08 3.65D-11 Total DFT energy = -959.031004465137 One electron energy = -1572.469645935204 Coulomb energy = 549.749563276586 Exchange-Corr. energy = -62.198133373463 Nuclear repulsion energy = 125.887211566945 Numeric. integr. density = 40.999999412851 Total iterative time = 4.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027040D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653301 4 Cl s 77 0.411016 4 Cl s 31 -0.029562 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027040D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653301 2 Cl s 30 0.411016 2 Cl s 78 0.029563 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.066687D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566541 1 C s 2 0.453591 1 C s 10 0.048167 1 C s 6 0.029059 1 C s Vector 4 Occ=1.000000D+00 E=-9.845293D+00 MO Center= -1.1D-01, 6.6D-02, 6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.516900 4 Cl s 79 0.418325 4 Cl s 33 -0.334724 2 Cl s 78 -0.274905 4 Cl s 32 -0.270877 2 Cl s 31 0.178010 2 Cl s 77 -0.102379 4 Cl s 30 0.066294 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.845287D+00 MO Center= 3.9D-01, -1.9D-01, -4.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.516872 2 Cl s 32 0.418333 2 Cl s 80 0.334681 4 Cl s 31 -0.274906 2 Cl s 79 0.270890 4 Cl s 78 -0.178012 4 Cl s 30 -0.102380 2 Cl s 77 -0.066295 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.569978D+00 MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.189653 4 Cl pz 88 0.322484 4 Cl pz 36 -0.214294 2 Cl px 84 0.164047 4 Cl py 83 0.150336 4 Cl px 38 0.137183 2 Cl pz 37 0.058122 2 Cl py 39 -0.058083 2 Cl px 87 0.044467 4 Cl py 91 0.044552 4 Cl pz Vector 7 Occ=1.000000D+00 E=-7.569975D+00 MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.993466 2 Cl px 38 -0.636523 2 Cl pz 37 -0.269582 2 Cl py 39 0.269304 2 Cl px 85 0.256605 4 Cl pz 41 -0.172548 2 Cl pz 40 -0.073080 2 Cl py 88 0.069570 4 Cl pz 42 0.037065 2 Cl px 84 0.035392 4 Cl py Vector 8 Occ=1.000000D+00 E=-7.565446D+00 MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.007424 4 Cl py 83 0.680169 4 Cl px 87 0.272995 4 Cl py 85 -0.224529 4 Cl pz 86 0.184314 4 Cl px 37 0.078526 2 Cl py 88 -0.060846 4 Cl pz 90 0.036216 4 Cl py 36 0.032526 2 Cl px Vector 9 Occ=1.000000D+00 E=-7.565444D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.119410 2 Cl py 36 0.462422 2 Cl px 40 0.303342 2 Cl py 38 0.247050 2 Cl pz 39 0.125307 2 Cl px 84 -0.070751 4 Cl py 41 0.066948 2 Cl pz 83 -0.047667 4 Cl px 43 0.040341 2 Cl py Vector 10 Occ=1.000000D+00 E=-7.563412D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.022107 4 Cl px 84 -0.697440 4 Cl py 86 0.276941 4 Cl px 87 -0.188973 4 Cl py 38 -0.046622 2 Cl pz 89 0.036780 4 Cl px 85 -0.032993 4 Cl pz 90 -0.025078 4 Cl py Vector 11 Occ=1.000000D+00 E=-7.563409D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.023304 2 Cl pz 36 0.534406 2 Cl px 37 -0.446624 2 Cl py 41 0.277266 2 Cl pz 39 0.144797 2 Cl px 40 -0.121013 2 Cl py 83 0.046490 4 Cl px 44 0.036807 2 Cl pz 84 -0.031794 4 Cl py Vector 12 Occ=1.000000D+00 E=-1.031512D+00 MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.391695 2 Cl s 81 0.391725 4 Cl s 6 0.289957 1 C s 33 -0.228134 2 Cl s 80 -0.228151 4 Cl s 35 0.126559 2 Cl s 82 0.126571 4 Cl s 32 -0.117697 2 Cl s 79 -0.117706 4 Cl s 2 -0.104396 1 C s Vector 13 Occ=1.000000D+00 E=-9.516257D-01 MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481544 2 Cl s 81 -0.481519 4 Cl s 33 -0.279302 2 Cl s 80 0.279288 4 Cl s 35 0.174846 2 Cl s 82 -0.174837 4 Cl s 32 -0.144167 2 Cl s 79 0.144159 4 Cl s 9 -0.095759 1 C pz 51 0.081542 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.350071D-01 MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.420771 1 C s 34 -0.274520 2 Cl s 81 -0.274520 4 Cl s 35 -0.170375 2 Cl s 82 -0.170375 4 Cl s 10 0.163297 1 C s 33 0.161934 2 Cl s 80 0.161934 4 Cl s 2 -0.134385 1 C s 68 0.129636 3 H s Vector 15 Occ=1.000000D+00 E=-5.686102D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.219400 2 Cl pz 94 -0.200369 4 Cl pz 68 -0.191565 3 H s 7 0.173354 1 C px 8 -0.167722 1 C py 38 -0.141895 2 Cl pz 85 0.129326 4 Cl pz 67 -0.125964 3 H s 9 0.119883 1 C pz 3 0.113080 1 C px Vector 16 Occ=1.000000D+00 E=-5.368720D-01 MO Center= 1.3D-02, -1.1D-02, 8.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.307622 4 Cl pz 45 0.289037 2 Cl px 9 0.230780 1 C pz 85 0.199265 4 Cl pz 36 -0.185249 2 Cl px 35 0.146685 2 Cl s 82 -0.146674 4 Cl s 91 -0.147241 4 Cl pz 5 0.138234 1 C pz 42 0.136646 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.946619D-01 MO Center= -1.6D-01, -3.8D-04, -7.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.266597 2 Cl py 93 0.229832 4 Cl py 92 0.198948 4 Cl px 8 0.190479 1 C py 37 -0.163165 2 Cl py 7 0.159059 1 C px 84 -0.140808 4 Cl py 12 0.128993 1 C py 11 0.128319 1 C px 49 0.128722 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.154764D-01 MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385187 2 Cl py 93 -0.383498 4 Cl py 96 -0.235880 4 Cl py 37 -0.234529 2 Cl py 49 0.235447 2 Cl py 84 0.233377 4 Cl py 43 0.178543 2 Cl py 90 -0.177687 4 Cl py 92 -0.152743 4 Cl px 45 0.149480 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.054334D-01 MO Center= 3.2D-02, -4.5D-03, 1.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.296513 4 Cl px 45 0.239452 2 Cl px 47 0.233286 2 Cl pz 93 -0.216036 4 Cl py 95 0.191578 4 Cl px 46 -0.186723 2 Cl py 83 -0.182460 4 Cl px 50 0.161748 2 Cl pz 36 -0.148947 2 Cl px 38 -0.141962 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.935238D-01 MO Center= 9.0D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398502 2 Cl pz 92 -0.374435 4 Cl px 50 0.256764 2 Cl pz 95 -0.247048 4 Cl px 38 -0.243961 2 Cl pz 83 0.224509 4 Cl px 44 0.185821 2 Cl pz 89 -0.170485 4 Cl px 93 0.153496 4 Cl py 45 0.135337 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.791224D-01 MO Center= -3.2D-01, 1.8D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336525 1 C py 8 0.303401 1 C py 93 -0.242373 4 Cl py 46 -0.230342 2 Cl py 11 0.224182 1 C px 96 -0.208496 4 Cl py 49 -0.204212 2 Cl py 4 0.199713 1 C py 7 0.198619 1 C px 45 -0.177757 2 Cl px Vector 22 Occ=0.000000D+00 E= 1.295596D-03 MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.718810 3 H s 14 -2.058817 1 C s 16 -0.993956 1 C py 15 0.847700 1 C px 17 0.627491 1 C pz 51 -0.479275 2 Cl s 98 -0.479399 4 Cl s 10 -0.374737 1 C s 35 0.223834 2 Cl s 82 0.223846 4 Cl s Vector 23 Occ=0.000000D+00 E= 1.950989D-02 MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.115388 1 C s 51 -3.678646 2 Cl s 98 -3.678772 4 Cl s 15 1.842557 1 C px 101 1.717886 4 Cl pz 52 1.187328 2 Cl px 54 -1.161918 2 Cl pz 17 1.027280 1 C pz 16 -0.743356 1 C py 70 0.619798 3 H s Vector 24 Occ=0.000000D+00 E= 3.467286D-02 MO Center= 7.1D-02, 3.4D-03, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.446792 2 Cl s 98 -4.446943 4 Cl s 17 3.206592 1 C pz 101 2.088464 4 Cl pz 52 -1.723938 2 Cl px 15 -1.480518 1 C px 54 1.001808 2 Cl pz 16 0.761426 1 C py 53 0.689970 2 Cl py 35 -0.464037 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.571122D-02 MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.049316 1 C s 10 -2.574927 1 C s 70 -1.819128 3 H s 51 -1.575362 2 Cl s 98 -1.575130 4 Cl s 101 0.910653 4 Cl pz 52 0.844871 2 Cl px 97 -0.598172 4 Cl pz 48 -0.524357 2 Cl px 53 -0.524334 2 Cl py Vector 26 Occ=0.000000D+00 E= 6.461150D-02 MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.222275 1 C s 51 -1.703805 2 Cl s 98 -1.703803 4 Cl s 15 1.150784 1 C px 52 0.561756 2 Cl px 17 0.491627 1 C pz 100 0.477139 4 Cl py 101 0.412126 4 Cl pz 53 0.327278 2 Cl py 49 -0.318223 2 Cl py Vector 27 Occ=0.000000D+00 E= 8.285850D-02 MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.376028 1 C pz 51 1.328624 2 Cl s 98 -1.328925 4 Cl s 15 -0.635198 1 C px 99 -0.599136 4 Cl px 52 0.552433 2 Cl px 54 0.398967 2 Cl pz 100 0.360041 4 Cl py 53 -0.336008 2 Cl py 95 0.333861 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.273417D-02 MO Center= 7.1D-02, -1.9D-01, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.477951 1 C s 51 -4.644765 2 Cl s 98 -4.644729 4 Cl s 15 3.469741 1 C px 17 1.905512 1 C pz 54 -1.546931 2 Cl pz 10 -1.493369 1 C s 99 -1.316106 4 Cl px 16 -1.278371 1 C py 101 0.706590 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.795873D-02 MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.341189 2 Cl py 100 -1.298974 4 Cl py 99 -0.644947 4 Cl px 49 -0.569234 2 Cl py 52 0.562697 2 Cl px 96 0.545349 4 Cl py 95 0.255149 4 Cl px 48 -0.208664 2 Cl px 101 0.123724 4 Cl pz 51 0.087536 2 Cl s Vector 30 Occ=0.000000D+00 E= 1.016751D-01 MO Center= -8.2D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.567941 2 Cl s 98 2.568079 4 Cl s 70 -2.064169 3 H s 15 -2.022833 1 C px 14 -2.009355 1 C s 10 -1.495409 1 C s 100 1.241394 4 Cl py 53 1.162402 2 Cl py 17 -0.766556 1 C pz 16 -0.705352 1 C py Vector 31 Occ=0.000000D+00 E= 1.115396D-01 MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.084165 1 C py 14 1.926049 1 C s 51 -1.545239 2 Cl s 98 -1.544693 4 Cl s 53 1.181088 2 Cl py 100 0.970642 4 Cl py 70 0.875793 3 H s 99 0.774228 4 Cl px 10 0.707738 1 C s 97 0.685538 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.123993D-01 MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.274989 1 C pz 51 3.011687 2 Cl s 98 -3.012349 4 Cl s 15 -1.512002 1 C px 54 -1.301186 2 Cl pz 99 1.195568 4 Cl px 97 0.886394 4 Cl pz 16 0.777378 1 C py 48 -0.634833 2 Cl px 13 0.630974 1 C pz Vector 33 Occ=0.000000D+00 E= 1.380453D-01 MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.306055 1 C pz 51 2.422687 2 Cl s 98 -2.421811 4 Cl s 99 1.810136 4 Cl px 15 -1.526790 1 C px 52 -1.526513 2 Cl px 54 -1.216540 2 Cl pz 13 -0.939126 1 C pz 48 0.850524 2 Cl px 16 0.785308 1 C py Vector 34 Occ=0.000000D+00 E= 1.439810D-01 MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.707215 3 H s 14 -4.312076 1 C s 16 -4.243563 1 C py 15 3.519179 1 C px 51 -2.863337 2 Cl s 98 -2.863725 4 Cl s 17 2.632835 1 C pz 10 1.332097 1 C s 35 1.149053 2 Cl s 82 1.149127 4 Cl s Vector 35 Occ=0.000000D+00 E= 1.575630D-01 MO Center= -4.4D-02, -2.3D-02, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.756463 1 C s 51 -11.477272 2 Cl s 98 -11.477358 4 Cl s 101 4.030355 4 Cl pz 52 3.049786 2 Cl px 15 2.701021 1 C px 35 2.637810 2 Cl s 82 2.637844 4 Cl s 70 -2.272177 3 H s 54 -2.188448 2 Cl pz Vector 36 Occ=0.000000D+00 E= 1.917558D-01 MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.527243 2 Cl s 98 -13.527960 4 Cl s 17 7.689657 1 C pz 101 4.218498 4 Cl pz 52 -3.781013 2 Cl px 15 -3.550023 1 C px 35 -3.396974 2 Cl s 82 3.397099 4 Cl s 16 1.825501 1 C py 54 1.571520 2 Cl pz Vector 37 Occ=0.000000D+00 E= 1.956771D-01 MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.748068 3 H s 16 -3.462992 1 C py 70 2.869926 3 H s 10 -2.839339 1 C s 15 2.277942 1 C px 17 1.873273 1 C pz 51 -1.842454 2 Cl s 98 -1.840010 4 Cl s 14 -1.723040 1 C s 12 -0.972406 1 C py Vector 38 Occ=0.000000D+00 E= 3.784017D-01 MO Center= 4.7D-02, -9.1D-03, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.105369 1 C s 10 3.256899 1 C s 69 -2.111539 3 H s 51 -1.883778 2 Cl s 98 -1.883836 4 Cl s 35 1.814177 2 Cl s 82 1.814295 4 Cl s 6 -1.388526 1 C s 101 1.241203 4 Cl pz 52 1.097513 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.983669D-01 MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.849797 2 Cl s 82 -1.849687 4 Cl s 97 1.270654 4 Cl pz 101 -1.270713 4 Cl pz 54 -1.140110 2 Cl pz 48 -0.937266 2 Cl px 51 -0.897092 2 Cl s 98 0.896971 4 Cl s 50 0.856066 2 Cl pz 52 0.726264 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.126229D-01 MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.617587 2 Cl py 35 0.604063 2 Cl s 82 -0.603897 4 Cl s 97 0.559376 4 Cl pz 112 -0.541169 4 Cl dyz 54 -0.504732 2 Cl pz 101 -0.498469 4 Cl pz 62 0.488658 2 Cl dxy 53 -0.467643 2 Cl py 28 0.461914 1 C dyz Vector 41 Occ=0.000000D+00 E= 4.144889D-01 MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.834949 1 C s 14 -6.533568 1 C s 6 -3.762187 1 C s 24 -2.117424 1 C dxx 27 -1.959018 1 C dyy 70 1.958466 3 H s 29 -1.933395 1 C dzz 97 1.517818 4 Cl pz 11 1.297475 1 C px 51 1.296604 2 Cl s Vector 42 Occ=0.000000D+00 E= 4.474482D-01 MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -2.264795 3 H s 69 -2.195196 3 H s 16 2.175164 1 C py 35 -2.067532 2 Cl s 82 -2.067456 4 Cl s 15 -1.729949 1 C px 51 1.642115 2 Cl s 98 1.642140 4 Cl s 17 -1.315323 1 C pz 100 -1.154104 4 Cl py Vector 43 Occ=0.000000D+00 E= 4.533940D-01 MO Center= 6.2D-02, -7.8D-03, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.168689 1 C s 97 1.518019 4 Cl pz 48 1.214980 2 Cl px 51 -1.078528 2 Cl s 98 -1.078512 4 Cl s 15 1.059558 1 C px 35 -1.005575 2 Cl s 82 -1.005576 4 Cl s 70 0.965490 3 H s 49 -0.735927 2 Cl py Vector 44 Occ=0.000000D+00 E= 4.565076D-01 MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.704303 2 Cl s 82 1.704232 4 Cl s 51 -1.621232 2 Cl s 98 -1.621264 4 Cl s 14 1.441725 1 C s 95 1.274386 4 Cl px 15 1.003673 1 C px 49 0.998956 2 Cl py 50 0.848666 2 Cl pz 54 -0.847512 2 Cl pz Vector 45 Occ=0.000000D+00 E= 4.606650D-01 MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.425420 2 Cl s 98 -2.426552 4 Cl s 13 1.544475 1 C pz 50 1.441782 2 Cl pz 97 1.330935 4 Cl pz 17 1.026068 1 C pz 11 -0.713152 1 C px 95 -0.654288 4 Cl px 48 -0.625516 2 Cl px 99 0.612687 4 Cl px Vector 46 Occ=0.000000D+00 E= 4.634271D-01 MO Center= 6.1D-02, -7.1D-02, 4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.108541 1 C s 70 -2.846765 3 H s 51 -2.275000 2 Cl s 69 -2.279430 3 H s 98 -2.273976 4 Cl s 16 1.506761 1 C py 35 1.073983 2 Cl s 82 1.073707 4 Cl s 95 0.720468 4 Cl px 48 0.692385 2 Cl px Vector 47 Occ=0.000000D+00 E= 4.747783D-01 MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.646937 1 C pz 48 -1.559146 2 Cl px 97 1.374459 4 Cl pz 49 1.115817 2 Cl py 95 1.066392 4 Cl px 99 -0.873398 4 Cl px 96 -0.862403 4 Cl py 11 -0.760371 1 C px 52 0.729368 2 Cl px 100 0.693251 4 Cl py Vector 48 Occ=0.000000D+00 E= 4.853394D-01 MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.103232 2 Cl px 95 -0.996273 4 Cl px 96 -0.889491 4 Cl py 49 0.834508 2 Cl py 99 0.739408 4 Cl px 52 -0.657798 2 Cl px 53 -0.630506 2 Cl py 65 -0.586210 2 Cl dyz 100 0.588482 4 Cl py 13 -0.445212 1 C pz Vector 49 Occ=0.000000D+00 E= 5.089059D-01 MO Center= -3.2D-01, 8.4D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.870848 2 Cl s 98 -3.870701 4 Cl s 10 3.830766 1 C s 14 3.365817 1 C s 70 2.145330 3 H s 35 2.114157 2 Cl s 82 2.113952 4 Cl s 15 2.071760 1 C px 6 -1.450108 1 C s 17 1.215290 1 C pz Vector 50 Occ=0.000000D+00 E= 5.156636D-01 MO Center= -2.7D-01, -7.0D-02, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.123430 1 C py 12 -0.834609 1 C py 51 0.770492 2 Cl s 98 0.770642 4 Cl s 11 -0.636252 1 C px 70 -0.548060 3 H s 69 -0.507653 3 H s 68 0.501935 3 H s 14 -0.488173 1 C s 7 0.434027 1 C px Vector 51 Occ=0.000000D+00 E= 5.310061D-01 MO Center= 7.0D-02, 2.5D-02, 2.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.397683 2 Cl s 98 -5.398008 4 Cl s 35 -2.919167 2 Cl s 82 2.919259 4 Cl s 17 2.371708 1 C pz 101 1.457097 4 Cl pz 13 1.317509 1 C pz 52 -1.213035 2 Cl px 34 1.204588 2 Cl s 81 -1.204630 4 Cl s Vector 52 Occ=0.000000D+00 E= 5.386767D-01 MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.368469 2 Cl s 98 -1.368471 4 Cl s 49 0.974545 2 Cl py 96 -0.900173 4 Cl py 65 0.783202 2 Cl dyz 35 -0.743125 2 Cl s 82 0.743087 4 Cl s 17 0.610840 1 C pz 52 -0.543854 2 Cl px 100 0.522207 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.574225D-01 MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.166175 1 C s 14 -6.319683 1 C s 69 -4.349691 3 H s 35 -3.276253 2 Cl s 82 -3.276125 4 Cl s 51 3.258549 2 Cl s 98 3.258630 4 Cl s 6 -2.425667 1 C s 11 -1.857922 1 C px 12 1.733126 1 C py Vector 54 Occ=0.000000D+00 E= 5.744229D-01 MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.655858 1 C s 69 -1.748678 3 H s 10 1.609786 1 C s 35 1.567889 2 Cl s 82 1.567889 4 Cl s 12 1.435284 1 C py 51 -1.409687 2 Cl s 98 -1.409629 4 Cl s 52 0.692866 2 Cl px 34 -0.598446 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.343721D-01 MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.144710 1 C s 35 8.898275 2 Cl s 82 8.897827 4 Cl s 10 -6.917383 1 C s 51 -5.846892 2 Cl s 98 -5.846552 4 Cl s 34 -3.014222 2 Cl s 81 -3.014063 4 Cl s 6 2.313626 1 C s 11 -1.979040 1 C px Vector 56 Occ=0.000000D+00 E= 6.450401D-01 MO Center= -1.5D-02, 1.5D-03, -7.4D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.036910 2 Cl s 82 -9.037693 4 Cl s 51 -6.648554 2 Cl s 98 6.649101 4 Cl s 17 -3.432717 1 C pz 34 -3.178537 2 Cl s 81 3.178797 4 Cl s 101 -2.214799 4 Cl pz 13 2.176430 1 C pz 61 -1.886543 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.194668D-01 MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.652567 2 Cl s 82 -3.652551 4 Cl s 51 -3.104863 2 Cl s 98 3.104888 4 Cl s 17 -2.231887 1 C pz 13 2.009574 1 C pz 52 1.156083 2 Cl px 95 1.119888 4 Cl px 34 -1.077225 2 Cl s 81 1.077218 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.924129D-01 MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.273765 1 C py 68 -1.985922 3 H s 70 1.486284 3 H s 10 1.446502 1 C s 16 -1.428787 1 C py 35 1.064506 2 Cl s 82 1.064695 4 Cl s 14 -1.036798 1 C s 112 0.971832 4 Cl dyz 13 -0.883491 1 C pz Vector 59 Occ=0.000000D+00 E= 8.275503D-01 MO Center= -6.7D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.889734 2 Cl s 82 1.889217 4 Cl s 14 1.806284 1 C s 6 -1.707343 1 C s 68 1.511491 3 H s 10 1.356433 1 C s 11 1.184476 1 C px 27 -1.085732 1 C dyy 24 -0.940983 1 C dxx 12 -0.912259 1 C py Vector 60 Occ=0.000000D+00 E= 8.852401D-01 MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.466607 2 Cl s 82 -4.466437 4 Cl s 34 -1.862673 2 Cl s 81 1.862627 4 Cl s 51 -1.596346 2 Cl s 98 1.596321 4 Cl s 111 1.419752 4 Cl dyy 64 -1.308438 2 Cl dyy 97 1.302191 4 Cl pz 108 1.303433 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.316046D-01 MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.967547 1 C s 35 -4.730102 2 Cl s 82 -4.729899 4 Cl s 11 2.670910 1 C px 14 -2.099392 1 C s 34 1.444035 2 Cl s 81 1.443973 4 Cl s 51 1.374791 2 Cl s 98 1.374701 4 Cl s 13 1.273298 1 C pz Vector 62 Occ=0.000000D+00 E= 9.536642D-01 MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.949168 2 Cl s 82 -3.949898 4 Cl s 13 1.981656 1 C pz 34 -1.307177 2 Cl s 81 1.307403 4 Cl s 51 -1.222008 2 Cl s 98 1.222205 4 Cl s 48 -1.056902 2 Cl px 64 -1.036848 2 Cl dyy 28 -0.970730 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.062537D+00 MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.513071 1 C s 35 -4.055258 2 Cl s 82 -4.055486 4 Cl s 14 -3.554093 1 C s 25 -2.083414 1 C dxy 68 -1.908339 3 H s 6 -1.434427 1 C s 34 1.317819 2 Cl s 81 1.317888 4 Cl s 24 -1.173509 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.159893D+00 MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.021174 1 C s 35 -4.770950 2 Cl s 82 -4.770449 4 Cl s 14 -3.943571 1 C s 27 -2.860157 1 C dyy 6 -2.202392 1 C s 11 1.932641 1 C px 51 1.894342 2 Cl s 98 1.894208 4 Cl s 12 -1.360140 1 C py Vector 65 Occ=0.000000D+00 E= 1.200491D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.132817 2 Cl s 82 -5.133377 4 Cl s 13 4.243121 1 C pz 11 -1.958936 1 C px 26 1.688548 1 C dxz 97 1.634102 4 Cl pz 48 -1.400153 2 Cl px 34 -1.336006 2 Cl s 81 1.336128 4 Cl s 51 -1.067139 2 Cl s Vector 66 Occ=0.000000D+00 E= 1.248407D+00 MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.037205 1 C s 26 -2.523346 1 C dxz 24 -2.079473 1 C dxx 35 -2.078833 2 Cl s 82 -2.078396 4 Cl s 68 2.060946 3 H s 6 -1.847134 1 C s 27 -1.842942 1 C dyy 69 -1.559954 3 H s 28 1.359985 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.334845D+00 MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.006946 1 C dyz 26 -1.798345 1 C dxz 29 -1.789027 1 C dzz 25 -1.746139 1 C dxy 76 -1.282060 3 H pz 24 1.212047 1 C dxx 63 1.133985 2 Cl dxz 113 1.118946 4 Cl dzz 94 -1.028399 4 Cl pz 13 -0.877846 1 C pz Vector 68 Occ=0.000000D+00 E= 1.403767D+00 MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.368721 1 C s 68 4.238697 3 H s 6 -4.196297 1 C s 29 -3.581567 1 C dzz 24 -3.369724 1 C dxx 27 -3.265339 1 C dyy 25 2.107210 1 C dxy 75 -1.936489 3 H py 69 1.845558 3 H s 35 1.653360 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.482962D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.261137 1 C s 68 -2.836795 3 H s 29 -2.790161 1 C dzz 14 -2.645435 1 C s 69 -2.586938 3 H s 24 -2.050725 1 C dxx 27 -1.655189 1 C dyy 11 -1.494725 1 C px 12 1.462188 1 C py 26 1.381256 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.756473D+00 MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.470358 2 Cl s 82 -11.470435 4 Cl s 51 -5.089697 2 Cl s 98 5.089803 4 Cl s 61 -3.591150 2 Cl dxx 64 -3.579806 2 Cl dyy 113 3.580830 4 Cl dzz 108 3.549981 4 Cl dxx 111 3.567661 4 Cl dyy 66 -3.527476 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.776424D+00 MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.168153 2 Cl s 82 11.168253 4 Cl s 14 7.117325 1 C s 10 -5.666532 1 C s 51 -4.417175 2 Cl s 98 -4.417270 4 Cl s 113 -3.662335 4 Cl dzz 61 -3.562050 2 Cl dxx 66 -3.550128 2 Cl dzz 64 -3.440808 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.250104D+00 MO Center= 6.2D-02, -4.2D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.301522 2 Cl py 93 -1.262934 4 Cl py 43 1.228864 2 Cl py 90 1.189488 4 Cl py 49 0.720665 2 Cl py 96 0.712342 4 Cl py 92 -0.630485 4 Cl px 14 -0.603202 1 C s 89 0.598084 4 Cl px 45 -0.555341 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.267813D+00 MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.417538 4 Cl px 89 1.320211 4 Cl px 47 1.013993 2 Cl pz 95 0.911704 4 Cl px 44 -0.900048 2 Cl pz 42 -0.845080 2 Cl px 45 0.846542 2 Cl px 46 0.681833 2 Cl py 48 -0.644040 2 Cl px 43 -0.603814 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.304440D+00 MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.426574 4 Cl py 90 -1.279743 4 Cl py 46 -1.113587 2 Cl py 43 1.037270 2 Cl py 47 0.992939 2 Cl pz 44 -0.835590 2 Cl pz 96 -0.820541 4 Cl py 49 0.673780 2 Cl py 50 -0.541400 2 Cl pz 84 0.499005 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.319448D+00 MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.229726 4 Cl px 89 -1.114404 4 Cl px 47 1.081101 2 Cl pz 44 -1.025894 2 Cl pz 68 0.867467 3 H s 45 0.768707 2 Cl px 95 -0.688330 4 Cl px 50 -0.666889 2 Cl pz 42 -0.640341 2 Cl px 93 -0.625650 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365722D+00 MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.227548 4 Cl pz 45 -1.035269 2 Cl px 91 -1.024549 4 Cl pz 42 0.871860 2 Cl px 97 -0.621146 4 Cl pz 46 0.607930 2 Cl py 57 -0.607115 2 Cl dxz 13 0.579947 1 C pz 43 -0.516047 2 Cl py 48 0.495864 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.377702D+00 MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.773063 1 C s 68 1.303111 3 H s 103 0.906846 4 Cl dxy 45 0.731973 2 Cl px 94 0.678277 4 Cl pz 56 0.661251 2 Cl dxy 42 -0.614005 2 Cl px 69 -0.594191 3 H s 109 -0.587149 4 Cl dxy 91 -0.571912 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.391828D+00 MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.904626 2 Cl dyz 105 -0.615852 4 Cl dyy 65 -0.609196 2 Cl dyz 103 0.594407 4 Cl dxy 102 0.537584 4 Cl dxx 68 0.484033 3 H s 111 0.439716 4 Cl dyy 58 -0.429343 2 Cl dyy 57 0.424418 2 Cl dxz 109 -0.391693 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.396243D+00 MO Center= 7.3D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.155112 2 Cl dyz 103 -0.954921 4 Cl dxy 65 -0.733826 2 Cl dyz 109 0.621308 4 Cl dxy 105 0.428349 4 Cl dyy 46 0.404057 2 Cl py 93 -0.396943 4 Cl py 102 -0.398894 4 Cl dxx 56 0.392871 2 Cl dxy 57 0.383317 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.408709D+00 MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.843737 4 Cl pz 51 0.832632 2 Cl s 98 -0.832608 4 Cl s 17 0.724330 1 C pz 103 -0.694967 4 Cl dxy 47 -0.672133 2 Cl pz 57 -0.601504 2 Cl dxz 91 0.598825 4 Cl pz 45 0.551605 2 Cl px 56 0.550072 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.457189D+00 MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.377202 1 C s 68 -0.987476 3 H s 35 -0.917098 2 Cl s 82 -0.917048 4 Cl s 57 -0.882236 2 Cl dxz 94 -0.876564 4 Cl pz 70 0.729063 3 H s 45 -0.681527 2 Cl px 103 0.679567 4 Cl dxy 91 0.661868 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.490293D+00 MO Center= 1.1D-01, -6.7D-02, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.149552 4 Cl dyz 112 -1.037792 4 Cl dyz 56 -0.880415 2 Cl dxy 62 0.768091 2 Cl dxy 28 -0.720323 1 C dyz 104 0.614606 4 Cl dxz 110 -0.504453 4 Cl dxz 59 0.476273 2 Cl dyz 55 -0.468491 2 Cl dxx 61 0.458456 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.528026D+00 MO Center= 9.7D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.985857 4 Cl dyz 104 0.918445 4 Cl dxz 110 -0.863306 4 Cl dxz 112 -0.847764 4 Cl dyz 59 -0.795258 2 Cl dyz 65 0.681587 2 Cl dyz 12 -0.576887 1 C py 55 0.558830 2 Cl dxx 10 -0.553313 1 C s 61 -0.526992 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544989D+00 MO Center= 6.3D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.770840 3 H s 10 1.681604 1 C s 35 -1.669644 2 Cl s 82 -1.669834 4 Cl s 66 0.907040 2 Cl dzz 56 -0.793920 2 Cl dxy 6 -0.730019 1 C s 108 0.710590 4 Cl dxx 62 0.685605 2 Cl dxy 69 -0.686515 3 H s Vector 85 Occ=0.000000D+00 E= 2.571388D+00 MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.032247 4 Cl dxz 110 -0.864217 4 Cl dxz 35 -0.706906 2 Cl s 82 0.706827 4 Cl s 63 0.697045 2 Cl dxz 60 0.681178 2 Cl dzz 57 -0.677021 2 Cl dxz 106 -0.659194 4 Cl dyz 112 0.622502 4 Cl dyz 64 0.556061 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.718386D+00 MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.685468 1 C s 68 -1.273639 3 H s 14 -1.169761 1 C s 12 1.027744 1 C py 8 -0.972659 1 C py 7 -0.926049 1 C px 4 0.861074 1 C py 35 -0.725310 2 Cl s 82 -0.723735 4 Cl s 16 -0.718788 1 C py Vector 87 Occ=0.000000D+00 E= 2.734531D+00 MO Center= -4.7D-02, -2.1D-02, -1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.768452 2 Cl s 82 -4.768995 4 Cl s 13 2.375402 1 C pz 111 1.280331 4 Cl dyy 34 -1.219956 2 Cl s 81 1.220121 4 Cl s 108 1.210789 4 Cl dxx 94 1.160885 4 Cl pz 11 -1.096561 1 C px 64 -1.078791 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.759039D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.103392 3 H s 35 -2.763107 2 Cl s 82 -2.762543 4 Cl s 10 2.232736 1 C s 11 1.698463 1 C px 12 -1.232297 1 C py 6 -1.141905 1 C s 13 1.076676 1 C pz 67 -1.028619 3 H s 63 0.939660 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.993690D+00 MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.611864 2 Cl s 82 -2.611989 4 Cl s 10 2.561941 1 C s 68 -2.498817 3 H s 94 1.998318 4 Cl pz 29 1.856682 1 C dzz 45 1.561315 2 Cl px 6 1.412914 1 C s 14 -1.302006 1 C s 91 -1.028321 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.187198D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.833543 1 C s 68 -2.664525 3 H s 35 -1.661713 2 Cl s 82 -1.661726 4 Cl s 14 -1.647732 1 C s 25 -1.564777 1 C dxy 19 1.280654 1 C dxy 26 0.908616 1 C dxz 28 -0.863904 1 C dyz 7 -0.746025 1 C px Vector 91 Occ=0.000000D+00 E= 3.254709D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.460365 3 H s 6 -1.205777 1 C s 27 -1.179306 1 C dyy 11 1.087861 1 C px 29 -0.880638 1 C dzz 25 0.810430 1 C dxy 20 -0.796527 1 C dxz 35 -0.754568 2 Cl s 82 -0.754655 4 Cl s 18 -0.750184 1 C dxx Vector 92 Occ=0.000000D+00 E= 3.257299D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.608842 1 C pz 94 1.336465 4 Cl pz 28 -1.153577 1 C dyz 45 -1.060647 2 Cl px 22 1.025286 1 C dyz 25 0.934832 1 C dxy 113 -0.928432 4 Cl dzz 5 -0.917887 1 C pz 29 0.913949 1 C dzz 26 0.851803 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.287837D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.337242 1 C dxz 9 1.159365 1 C pz 35 1.155186 2 Cl s 82 -1.155179 4 Cl s 22 -1.106907 1 C dyz 13 1.079892 1 C pz 94 1.007849 4 Cl pz 20 -0.931416 1 C dxz 45 -0.781989 2 Cl px 24 -0.750639 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.441993D+00 MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.766015 3 H s 10 2.684216 1 C s 6 -2.599151 1 C s 27 -1.917454 1 C dyy 24 -1.628236 1 C dxx 26 -1.613652 1 C dxz 8 -1.584766 1 C py 28 1.326795 1 C dyz 35 -1.277857 2 Cl s 82 -1.278166 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.461937D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.520819 2 Cl s 82 -1.520842 4 Cl s 113 0.933837 4 Cl dzz 9 -0.920484 1 C pz 20 -0.915401 1 C dxz 34 0.906030 2 Cl s 81 -0.906346 4 Cl s 61 -0.769717 2 Cl dxx 23 -0.765148 1 C dzz 51 -0.760957 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.467026D+00 MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.723509 1 C px 68 1.562731 3 H s 8 -1.414368 1 C py 94 1.186838 4 Cl pz 9 1.131466 1 C pz 113 -1.118398 4 Cl dzz 69 1.085991 3 H s 45 0.862593 2 Cl px 75 -0.856697 3 H py 3 -0.794914 1 C px Vector 97 Occ=0.000000D+00 E= 3.918171D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.850859 3 H px 72 0.814606 3 H py 74 -0.697980 3 H px 75 -0.673891 3 H py 14 0.622831 1 C s 10 0.538607 1 C s 24 -0.400258 1 C dxx 51 -0.359503 2 Cl s 98 -0.359537 4 Cl s 11 0.356637 1 C px Vector 98 Occ=0.000000D+00 E= 3.985131D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.151785 1 C pz 34 -1.105517 2 Cl s 81 1.105637 4 Cl s 73 1.075385 3 H pz 76 -1.053689 3 H pz 28 0.642618 1 C dyz 11 -0.531776 1 C px 22 -0.513300 1 C dyz 71 -0.496537 3 H px 74 0.486517 3 H px Vector 99 Occ=0.000000D+00 E= 4.484575D+00 MO Center= 1.5D-02, 2.4D-02, 1.3D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.363693 2 Cl s 82 7.363529 4 Cl s 34 4.706844 2 Cl s 81 4.706699 4 Cl s 14 3.665864 1 C s 113 -3.079196 4 Cl dzz 61 -2.988418 2 Cl dxx 66 -2.984048 2 Cl dzz 108 -2.896510 4 Cl dxx 64 -2.877504 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.570312D+00 MO Center= 1.0D-01, -4.0D-02, 5.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.221567 2 Cl s 82 -8.221762 4 Cl s 34 4.715468 2 Cl s 81 -4.715529 4 Cl s 108 3.105381 4 Cl dxx 111 3.112882 4 Cl dyy 64 -3.086176 2 Cl dyy 66 -3.038757 2 Cl dzz 61 -2.973283 2 Cl dxx 51 -2.870265 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.697136D+00 MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.576455 2 Cl s 82 2.576617 4 Cl s 10 -1.908666 1 C s 34 1.659106 2 Cl s 81 1.659172 4 Cl s 69 1.180026 3 H s 111 -0.995199 4 Cl dyy 64 -0.968537 2 Cl dyy 108 -0.968847 4 Cl dxx 19 -0.930914 1 C dxy Vector 102 Occ=0.000000D+00 E= 8.577019D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677357 1 C s 10 6.600254 1 C s 18 -3.213595 1 C dxx 21 -3.208046 1 C dyy 23 -3.218359 1 C dzz 24 -2.501575 1 C dxx 27 -2.503550 1 C dyy 29 -2.509219 1 C dzz 2 -1.857631 1 C s 14 -1.633044 1 C s Vector 103 Occ=0.000000D+00 E= 1.433675D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.406295 2 Cl s 81 3.406378 4 Cl s 35 3.348658 2 Cl s 82 3.348771 4 Cl s 32 -2.229367 2 Cl s 79 -2.229425 4 Cl s 55 -1.805219 2 Cl dxx 58 -1.804574 2 Cl dyy 60 -1.803783 2 Cl dzz 102 -1.803225 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437018D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.532896 2 Cl s 82 -3.532832 4 Cl s 34 3.394978 2 Cl s 81 -3.394888 4 Cl s 32 -2.231018 2 Cl s 79 2.230960 4 Cl s 55 -1.823805 2 Cl dxx 58 -1.818783 2 Cl dyy 60 -1.820410 2 Cl dzz 107 1.827376 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588943D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.251154 2 Cl py 37 2.227830 2 Cl py 87 2.222710 4 Cl py 84 2.199675 4 Cl py 43 -1.579336 2 Cl py 90 -1.559285 4 Cl py 86 0.976360 4 Cl px 83 0.966269 4 Cl px 39 0.921130 2 Cl px 36 0.911601 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591569D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.323388 4 Cl px 83 2.299771 4 Cl px 89 -1.632728 4 Cl px 39 -1.533985 2 Cl px 41 -1.530220 2 Cl pz 36 -1.518481 2 Cl px 38 -1.514568 2 Cl pz 40 -1.109078 2 Cl py 37 -1.097876 2 Cl py 42 1.078239 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599367D+01 MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.333410 4 Cl py 84 2.311495 4 Cl py 40 -1.947858 2 Cl py 37 -1.929510 2 Cl py 90 -1.651483 4 Cl py 41 1.467096 2 Cl pz 38 1.453334 2 Cl pz 43 1.376978 2 Cl py 44 -1.040221 2 Cl pz 93 0.889392 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610889D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.240734 4 Cl px 83 2.222097 4 Cl px 41 1.935690 2 Cl pz 38 1.919449 2 Cl pz 89 -1.600573 4 Cl px 39 1.394872 2 Cl px 36 1.383433 2 Cl px 44 -1.379788 2 Cl pz 42 -0.999821 2 Cl px 87 -0.976987 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678393D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477912 4 Cl pz 88 2.481903 4 Cl pz 36 -1.932669 2 Cl px 39 -1.935719 2 Cl px 91 -1.888864 4 Cl pz 42 1.473347 2 Cl px 94 1.322980 4 Cl pz 38 1.227152 2 Cl pz 41 1.229148 2 Cl pz 45 -1.028072 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750478D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536553 4 Cl pz 88 2.525643 4 Cl pz 91 -2.009520 4 Cl pz 36 1.854596 2 Cl px 39 1.846529 2 Cl px 38 -1.555178 2 Cl pz 41 -1.548640 2 Cl pz 94 1.556171 4 Cl pz 42 -1.471054 2 Cl px 44 1.229182 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397797D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.712089 1 C s 6 5.342833 1 C s 2 -4.387428 1 C s 29 -2.779320 1 C dzz 24 -2.709708 1 C dxx 27 -2.665521 1 C dyy 18 -2.635553 1 C dxx 23 -2.642340 1 C dzz 21 -2.628357 1 C dyy 1 2.513857 1 C s Vector 112 Occ=0.000000D+00 E= 2.213417D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398939 2 Cl s 78 1.398983 4 Cl s 32 -1.246629 2 Cl s 79 -1.246669 4 Cl s 30 -1.099760 2 Cl s 77 -1.099795 4 Cl s 34 0.775636 2 Cl s 35 0.772577 2 Cl s 81 0.775660 4 Cl s 82 0.772608 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213693D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399206 2 Cl s 78 -1.399161 4 Cl s 32 -1.247912 2 Cl s 79 1.247872 4 Cl s 30 -1.099842 2 Cl s 77 1.099807 4 Cl s 35 0.806996 2 Cl s 82 -0.806975 4 Cl s 34 0.771430 2 Cl s 81 -0.771405 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027029D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.652879 4 Cl s 77 0.410760 4 Cl s 31 -0.037710 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027029D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.652879 2 Cl s 30 0.410760 2 Cl s 78 0.037711 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.065818D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566509 1 C s 2 0.453002 1 C s 10 0.050864 1 C s 6 0.031147 1 C s Vector 4 Occ=1.000000D+00 E=-9.844879D+00 MO Center= -5.0D-02, 3.7D-02, 4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.499658 4 Cl s 79 0.404261 4 Cl s 33 -0.360029 2 Cl s 32 -0.291279 2 Cl s 78 -0.265701 4 Cl s 31 0.191445 2 Cl s 77 -0.098952 4 Cl s 30 0.071298 2 Cl s Vector 5 Occ=1.000000D+00 E=-9.844871D+00 MO Center= 3.3D-01, -1.6D-01, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.499626 2 Cl s 32 0.404270 2 Cl s 80 0.359985 4 Cl s 79 0.291292 4 Cl s 31 -0.265703 2 Cl s 78 -0.191447 4 Cl s 30 -0.098952 2 Cl s 77 -0.071298 4 Cl s Vector 6 Occ=1.000000D+00 E=-7.570332D+00 MO Center= -4.0D-01, 2.2D-01, 1.2D+00, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.204445 4 Cl pz 88 0.326502 4 Cl pz 36 -0.213163 2 Cl px 38 0.154310 2 Cl pz 37 0.103468 2 Cl py 39 -0.057778 2 Cl px 83 0.048598 4 Cl px 91 0.045006 4 Cl pz 41 0.041823 2 Cl pz 40 0.028045 2 Cl py Vector 7 Occ=1.000000D+00 E=-7.570329D+00 MO Center= 6.8D-01, -3.4D-01, -1.1D+00, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.908547 2 Cl px 38 -0.658143 2 Cl pz 37 -0.440986 2 Cl py 85 0.282586 4 Cl pz 39 0.246294 2 Cl px 41 -0.178414 2 Cl pz 40 -0.119542 2 Cl py 88 0.076615 4 Cl pz 42 0.034012 2 Cl px Vector 8 Occ=1.000000D+00 E=-7.563063D+00 MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.060297 4 Cl px 84 -0.631322 4 Cl py 86 0.287287 4 Cl px 87 -0.171057 4 Cl py 38 -0.086877 2 Cl pz 36 -0.047465 2 Cl px 85 -0.042106 4 Cl pz 89 0.038175 4 Cl px 37 0.031658 2 Cl py Vector 9 Occ=1.000000D+00 E=-7.563061D+00 MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.031591 2 Cl pz 36 0.564570 2 Cl px 37 -0.376369 2 Cl py 41 0.279511 2 Cl pz 39 0.152969 2 Cl px 40 -0.101977 2 Cl py 83 0.089268 4 Cl px 84 -0.053144 4 Cl py 44 0.037122 2 Cl pz Vector 10 Occ=1.000000D+00 E=-7.561834D+00 MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.041909 4 Cl py 83 0.619291 4 Cl px 87 0.282280 4 Cl py 37 -0.224095 2 Cl py 86 0.167781 4 Cl px 36 -0.120257 2 Cl px 40 -0.060715 2 Cl py 90 0.037872 4 Cl py 39 -0.032581 2 Cl px 85 -0.026265 4 Cl pz Vector 11 Occ=1.000000D+00 E=-7.561831D+00 MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.066145 2 Cl py 36 0.572161 2 Cl px 40 0.288845 2 Cl py 84 0.218988 4 Cl py 39 0.155013 2 Cl px 83 0.130163 4 Cl px 38 0.075804 2 Cl pz 87 0.059327 4 Cl py 43 0.038706 2 Cl py 86 0.035265 4 Cl px Vector 12 Occ=1.000000D+00 E=-1.016212D+00 MO Center= -6.4D-02, 3.1D-02, -3.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.405396 2 Cl s 81 0.405428 4 Cl s 6 0.247560 1 C s 33 -0.236666 2 Cl s 80 -0.236684 4 Cl s 35 0.138150 2 Cl s 82 0.138163 4 Cl s 32 -0.122066 2 Cl s 79 -0.122075 4 Cl s 2 -0.093095 1 C s Vector 13 Occ=1.000000D+00 E=-9.446937D-01 MO Center= 3.5D-02, -2.0D-02, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.482431 2 Cl s 81 -0.482404 4 Cl s 33 -0.280524 2 Cl s 80 0.280507 4 Cl s 35 0.180745 2 Cl s 82 -0.180735 4 Cl s 32 -0.144664 2 Cl s 79 0.144656 4 Cl s 9 -0.087394 1 C pz 51 0.080388 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.060686D-01 MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406076 1 C s 34 -0.255590 2 Cl s 81 -0.255591 4 Cl s 68 0.155443 3 H s 35 -0.151901 2 Cl s 82 -0.151901 4 Cl s 33 0.148777 2 Cl s 80 0.148777 4 Cl s 94 -0.136079 4 Cl pz 2 -0.129564 1 C s Vector 15 Occ=1.000000D+00 E=-5.547994D-01 MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.235725 2 Cl pz 94 -0.212355 4 Cl pz 68 -0.197211 3 H s 7 0.172677 1 C px 38 -0.151498 2 Cl pz 85 0.136288 4 Cl pz 8 -0.134002 1 C py 67 -0.125107 3 H s 3 0.115748 1 C px 9 0.111562 1 C pz Vector 16 Occ=1.000000D+00 E=-5.232124D-01 MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.318641 4 Cl pz 45 0.293947 2 Cl px 9 0.211531 1 C pz 85 0.204595 4 Cl pz 36 -0.187003 2 Cl px 91 -0.151554 4 Cl pz 35 0.139017 2 Cl s 82 -0.139007 4 Cl s 42 0.138053 2 Cl px 97 -0.132240 4 Cl pz Vector 17 Occ=1.000000D+00 E=-4.546392D-01 MO Center= -6.8D-03, -2.2D-02, 2.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294088 2 Cl py 93 0.268459 4 Cl py 92 0.232688 4 Cl px 45 0.182812 2 Cl px 37 -0.177665 2 Cl py 49 0.161948 2 Cl py 84 -0.162580 4 Cl py 96 0.148588 4 Cl py 83 -0.142990 4 Cl px 43 0.131408 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.029102D-01 MO Center= 1.6D-02, 3.8D-03, 6.8D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.279844 4 Cl px 45 0.229380 2 Cl px 93 -0.230370 4 Cl py 47 0.223786 2 Cl pz 46 -0.204352 2 Cl py 95 0.182542 4 Cl px 83 -0.172689 4 Cl px 50 0.155952 2 Cl pz 96 -0.149330 4 Cl py 36 -0.143086 2 Cl px Vector 19 Occ=1.000000D+00 E=-3.977796D-01 MO Center= 1.2D-01, -3.3D-02, 6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.408352 4 Cl py 46 -0.368578 2 Cl py 96 0.261570 4 Cl py 84 -0.248439 4 Cl py 49 -0.236572 2 Cl py 37 0.223514 2 Cl py 90 0.187844 4 Cl py 43 -0.168870 2 Cl py 47 0.146467 2 Cl pz 45 -0.102932 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.907555D-01 MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.401899 4 Cl px 47 0.371960 2 Cl pz 95 -0.265946 4 Cl px 50 0.242291 2 Cl pz 83 0.241305 4 Cl px 38 -0.227277 2 Cl pz 89 -0.182699 4 Cl px 44 0.173030 2 Cl pz 45 0.173582 2 Cl px 94 0.122599 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.306489D-02 MO Center= -5.3D-01, -3.0D-03, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389353 1 C py 16 0.374294 1 C py 11 0.270718 1 C px 8 0.264901 1 C py 10 -0.243252 1 C s 15 0.238440 1 C px 96 -0.188947 4 Cl py 49 -0.187734 2 Cl py 4 0.177043 1 C py 7 0.175267 1 C px Vector 22 Occ=0.000000D+00 E= 5.975677D-03 MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.381220 3 H s 14 -1.484349 1 C s 15 0.867802 1 C px 16 -0.840404 1 C py 17 0.600301 1 C pz 51 -0.536144 2 Cl s 98 -0.536251 4 Cl s 10 -0.351722 1 C s 54 -0.234255 2 Cl pz 97 -0.196680 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.527222D-02 MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.331412 1 C s 51 -3.513705 2 Cl s 98 -3.513863 4 Cl s 101 1.753606 4 Cl pz 15 1.741405 1 C px 52 1.239727 2 Cl px 54 -1.142254 2 Cl pz 17 0.954122 1 C pz 16 -0.631883 1 C py 53 -0.520297 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.745225D-02 MO Center= 8.5D-02, 2.7D-02, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.104505 2 Cl s 98 -4.104519 4 Cl s 17 3.004157 1 C pz 101 2.008095 4 Cl pz 52 -1.643007 2 Cl px 15 -1.387088 1 C px 54 0.994044 2 Cl pz 16 0.713372 1 C py 53 0.644617 2 Cl py 35 -0.346292 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.884643D-02 MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.161000 1 C s 10 -2.142576 1 C s 70 -2.147835 3 H s 51 -0.941425 2 Cl s 98 -0.941265 4 Cl s 52 0.583800 2 Cl px 53 -0.548560 2 Cl py 101 0.549927 4 Cl pz 97 -0.458377 4 Cl pz 100 -0.450926 4 Cl py Vector 26 Occ=0.000000D+00 E= 6.504821D-02 MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.934326 1 C s 51 -1.127809 2 Cl s 98 -1.127828 4 Cl s 15 0.886063 1 C px 100 0.531765 4 Cl py 52 0.523474 2 Cl px 53 0.474178 2 Cl py 10 -0.460947 1 C s 17 0.425644 1 C pz 99 0.411550 4 Cl px Vector 27 Occ=0.000000D+00 E= 8.458770D-02 MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.206886 1 C pz 51 1.060825 2 Cl s 98 -1.061133 4 Cl s 52 0.697517 2 Cl px 99 -0.627897 4 Cl px 15 -0.557118 1 C px 101 -0.476027 4 Cl pz 53 -0.416423 2 Cl py 100 0.380636 4 Cl py 95 0.353403 4 Cl px Vector 28 Occ=0.000000D+00 E= 9.254122D-02 MO Center= -1.9D-02, -6.8D-02, 7.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.374033 1 C s 51 -4.608615 2 Cl s 98 -4.608584 4 Cl s 15 3.011989 1 C px 17 1.680510 1 C pz 54 -1.468810 2 Cl pz 16 -1.220889 1 C py 10 -1.168991 1 C s 99 -1.127426 4 Cl px 101 0.691785 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.850195D-02 MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.331598 2 Cl py 100 -1.264936 4 Cl py 99 -0.686266 4 Cl px 52 0.556622 2 Cl px 49 -0.551470 2 Cl py 96 0.522967 4 Cl py 95 0.261866 4 Cl px 48 -0.206445 2 Cl px 51 0.170895 2 Cl s 98 -0.170887 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.070506D-01 MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.504741 2 Cl s 98 3.504862 4 Cl s 14 -2.969058 1 C s 15 -2.668991 1 C px 70 -2.651416 3 H s 10 -1.517858 1 C s 17 -1.200266 1 C pz 53 1.039721 2 Cl py 100 1.014988 4 Cl py 97 -0.685281 4 Cl pz Vector 31 Occ=0.000000D+00 E= 1.151004D-01 MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.196068 1 C s 10 1.384777 1 C s 15 -1.314384 1 C px 53 0.965716 2 Cl py 99 0.968530 4 Cl px 69 -0.955738 3 H s 16 -0.935364 1 C py 97 0.757198 4 Cl pz 54 0.742430 2 Cl pz 70 -0.686498 3 H s Vector 32 Occ=0.000000D+00 E= 1.174956D-01 MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.989789 1 C pz 51 3.511318 2 Cl s 98 -3.511686 4 Cl s 15 -1.842102 1 C px 99 1.658047 4 Cl px 54 -1.574703 2 Cl pz 16 0.947329 1 C py 52 -0.858161 2 Cl px 100 -0.743302 4 Cl py 97 0.674261 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.442891D-01 MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.725461 1 C s 70 -7.862003 3 H s 16 4.200120 1 C py 51 -2.787045 2 Cl s 98 -2.786902 4 Cl s 17 -1.781418 1 C pz 15 -1.697795 1 C px 53 -1.502178 2 Cl py 69 -1.426703 3 H s 101 1.399777 4 Cl pz Vector 34 Occ=0.000000D+00 E= 1.471864D-01 MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.503395 1 C pz 99 1.236843 4 Cl px 13 -1.116644 1 C pz 54 -0.983317 2 Cl pz 48 0.972934 2 Cl px 97 -0.944903 4 Cl pz 52 -0.855888 2 Cl px 15 -0.694484 1 C px 11 0.515602 1 C px 100 -0.467310 4 Cl py Vector 35 Occ=0.000000D+00 E= 1.601903D-01 MO Center= -5.6D-02, -5.8D-02, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.621617 1 C s 51 -11.351374 2 Cl s 98 -11.351290 4 Cl s 15 4.002381 1 C px 101 3.844277 4 Cl pz 52 2.904168 2 Cl px 35 2.734037 2 Cl s 82 2.734053 4 Cl s 54 -2.413130 2 Cl pz 17 2.379819 1 C pz Vector 36 Occ=0.000000D+00 E= 1.922768D-01 MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.756842 2 Cl s 98 -13.757433 4 Cl s 17 8.009933 1 C pz 101 4.293459 4 Cl pz 52 -3.923230 2 Cl px 15 -3.698101 1 C px 35 -3.491722 2 Cl s 82 3.491828 4 Cl s 16 1.901813 1 C py 53 1.546024 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.047053D-01 MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.759994 3 H s 16 -3.400053 1 C py 10 -3.120097 1 C s 70 2.388780 3 H s 15 2.169943 1 C px 51 -2.171721 2 Cl s 98 -2.171185 4 Cl s 17 1.809135 1 C pz 11 1.048944 1 C px 12 -0.985275 1 C py Vector 38 Occ=0.000000D+00 E= 3.812418D-01 MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.421899 1 C s 10 3.286308 1 C s 69 -2.292663 3 H s 51 -1.901948 2 Cl s 98 -1.901992 4 Cl s 35 1.868711 2 Cl s 82 1.868829 4 Cl s 6 -1.395628 1 C s 16 1.272513 1 C py 101 1.278272 4 Cl pz Vector 39 Occ=0.000000D+00 E= 4.010710D-01 MO Center= -7.8D-02, 1.1D-01, -6.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980416 2 Cl s 82 -1.980295 4 Cl s 97 1.389736 4 Cl pz 101 -1.352381 4 Cl pz 54 -1.225849 2 Cl pz 48 -0.973999 2 Cl px 50 0.947835 2 Cl pz 51 -0.900490 2 Cl s 98 0.900367 4 Cl s 17 0.735526 1 C pz Vector 40 Occ=0.000000D+00 E= 4.171690D-01 MO Center= -8.7D-02, -1.8D-01, 3.8D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.506044 1 C s 14 -6.648740 1 C s 6 -3.948790 1 C s 24 -2.207421 1 C dxx 27 -2.112535 1 C dyy 70 2.043319 3 H s 29 -2.016818 1 C dzz 97 1.690608 4 Cl pz 11 1.360696 1 C px 51 1.266929 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.237581D-01 MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.638685 2 Cl py 112 -0.593804 4 Cl dyz 62 0.520926 2 Cl dxy 96 -0.500063 4 Cl py 28 0.470730 1 C dyz 53 -0.471210 2 Cl py 99 0.382369 4 Cl px 95 -0.376259 4 Cl px 100 0.334589 4 Cl py 110 -0.321198 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.507554D-01 MO Center= 7.6D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.399293 2 Cl s 82 2.399202 4 Cl s 51 -2.333902 2 Cl s 98 -2.333920 4 Cl s 15 1.725658 1 C px 16 -1.734233 1 C py 70 1.577515 3 H s 69 1.554402 3 H s 14 1.384848 1 C s 54 -1.301087 2 Cl pz Vector 43 Occ=0.000000D+00 E= 4.578200D-01 MO Center= 5.3D-01, 4.3D-02, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.819433 1 C s 51 -1.939245 2 Cl s 98 -1.939245 4 Cl s 10 1.422794 1 C s 48 1.336127 2 Cl px 95 1.296463 4 Cl px 15 1.017754 1 C px 35 0.844907 2 Cl s 82 0.844848 4 Cl s 99 -0.829887 4 Cl px Vector 44 Occ=0.000000D+00 E= 4.590348D-01 MO Center= 6.4D-03, 8.7D-02, -1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.814090 1 C s 35 -1.697878 2 Cl s 82 -1.697872 4 Cl s 97 1.384256 4 Cl pz 49 -1.055357 2 Cl py 50 -0.850901 2 Cl pz 48 0.687459 2 Cl px 101 -0.686067 4 Cl pz 34 0.575558 2 Cl s 81 0.575565 4 Cl s Vector 45 Occ=0.000000D+00 E= 4.623821D-01 MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.473190 2 Cl s 98 -2.473634 4 Cl s 50 1.463552 2 Cl pz 13 1.329810 1 C pz 97 1.120441 4 Cl pz 17 1.114619 1 C pz 95 -0.819643 4 Cl px 99 0.742336 4 Cl px 52 -0.721778 2 Cl px 11 -0.614000 1 C px Vector 46 Occ=0.000000D+00 E= 4.704197D-01 MO Center= -2.5D-01, 5.6D-02, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.389426 1 C s 70 -3.341647 3 H s 69 -2.536158 3 H s 16 1.827614 1 C py 51 -1.359963 2 Cl s 98 -1.359563 4 Cl s 15 -1.063615 1 C px 17 -0.925343 1 C pz 10 -0.829027 1 C s 6 0.636978 1 C s Vector 47 Occ=0.000000D+00 E= 4.766259D-01 MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.783604 1 C pz 48 -1.581584 2 Cl px 97 1.488546 4 Cl pz 49 1.137194 2 Cl py 95 0.964077 4 Cl px 11 -0.823485 1 C px 96 -0.819592 4 Cl py 99 -0.785902 4 Cl px 100 0.664297 4 Cl py 52 0.638399 2 Cl px Vector 48 Occ=0.000000D+00 E= 4.887514D-01 MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.109898 2 Cl px 95 -0.958701 4 Cl px 96 -0.878802 4 Cl py 49 0.801056 2 Cl py 99 0.706626 4 Cl px 52 -0.652156 2 Cl px 53 -0.618753 2 Cl py 65 -0.596404 2 Cl dyz 100 0.590694 4 Cl py 109 0.480697 4 Cl dxy Vector 49 Occ=0.000000D+00 E= 5.122143D-01 MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.225275 1 C s 51 -3.825597 2 Cl s 98 -3.825437 4 Cl s 14 3.090535 1 C s 70 2.345549 3 H s 15 2.063789 1 C px 35 1.992612 2 Cl s 82 1.992399 4 Cl s 6 -1.490393 1 C s 16 -1.259215 1 C py Vector 50 Occ=0.000000D+00 E= 5.335048D-01 MO Center= 6.5D-02, -8.3D-04, 3.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.555366 2 Cl s 98 -5.555712 4 Cl s 35 -3.098118 2 Cl s 82 3.098213 4 Cl s 17 2.434751 1 C pz 101 1.502490 4 Cl pz 13 1.328627 1 C pz 34 1.268427 2 Cl s 81 -1.268469 4 Cl s 52 -1.251614 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.435218D-01 MO Center= -2.3D-01, -7.8D-03, -1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.716402 1 C s 12 -0.987230 1 C py 16 0.894151 1 C py 70 -0.880253 3 H s 68 0.777828 3 H s 35 0.579973 2 Cl s 82 0.579590 4 Cl s 10 -0.574496 1 C s 64 -0.451638 2 Cl dyy 112 0.401679 4 Cl dyz Vector 52 Occ=0.000000D+00 E= 5.441541D-01 MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.940264 2 Cl py 96 -0.899595 4 Cl py 51 0.875328 2 Cl s 98 -0.875626 4 Cl s 65 0.800933 2 Cl dyz 100 0.519819 4 Cl py 35 -0.487874 2 Cl s 82 0.488337 4 Cl s 52 -0.448395 2 Cl px 46 -0.438550 2 Cl py Vector 53 Occ=0.000000D+00 E= 5.608119D-01 MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.481632 1 C s 14 -7.717715 1 C s 35 -4.278395 2 Cl s 82 -4.278265 4 Cl s 51 4.159218 2 Cl s 98 4.159300 4 Cl s 69 -4.054307 3 H s 6 -2.590929 1 C s 11 -1.813257 1 C px 29 -1.638282 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.923945D-01 MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.676614 1 C s 69 -2.186849 3 H s 12 1.922104 1 C py 35 1.913262 2 Cl s 82 1.913269 4 Cl s 10 1.731624 1 C s 51 -1.522851 2 Cl s 98 -1.522776 4 Cl s 52 0.713350 2 Cl px 34 -0.698037 2 Cl s Vector 55 Occ=0.000000D+00 E= 6.403238D-01 MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.871227 1 C s 35 8.605261 2 Cl s 82 8.604741 4 Cl s 10 -6.700509 1 C s 51 -5.618481 2 Cl s 98 -5.618080 4 Cl s 34 -2.880656 2 Cl s 81 -2.880471 4 Cl s 6 2.255098 1 C s 11 -2.245249 1 C px Vector 56 Occ=0.000000D+00 E= 6.464632D-01 MO Center= -3.1D-02, 1.4D-03, -1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.185404 2 Cl s 82 -9.186253 4 Cl s 51 -6.638678 2 Cl s 98 6.639264 4 Cl s 17 -3.466039 1 C pz 34 -3.226216 2 Cl s 81 3.226495 4 Cl s 13 2.300948 1 C pz 101 -2.220485 4 Cl pz 61 -1.883411 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.190588D-01 MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.545784 2 Cl s 82 -3.545752 4 Cl s 51 -3.005926 2 Cl s 98 3.005936 4 Cl s 17 -2.199080 1 C pz 13 2.017187 1 C pz 52 1.132423 2 Cl px 95 1.129349 4 Cl px 34 -1.032371 2 Cl s 48 -1.027624 2 Cl px Vector 58 Occ=0.000000D+00 E= 7.924814D-01 MO Center= -3.6D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.281567 1 C py 68 -2.115507 3 H s 70 1.573370 3 H s 16 -1.512180 1 C py 14 -1.238853 1 C s 10 1.206814 1 C s 112 0.990880 4 Cl dyz 13 -0.928826 1 C pz 35 0.884055 2 Cl s 82 0.884284 4 Cl s Vector 59 Occ=0.000000D+00 E= 8.315577D-01 MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.997355 2 Cl s 82 1.996857 4 Cl s 14 1.837097 1 C s 6 -1.751763 1 C s 10 1.476658 1 C s 68 1.422180 3 H s 11 1.137993 1 C px 27 -1.118519 1 C dyy 24 -0.952003 1 C dxx 34 -0.903444 2 Cl s Vector 60 Occ=0.000000D+00 E= 8.908763D-01 MO Center= -1.4D-01, 4.3D-02, -7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.293544 2 Cl s 82 -4.293297 4 Cl s 34 -1.791043 2 Cl s 81 1.790972 4 Cl s 51 -1.534937 2 Cl s 98 1.534890 4 Cl s 111 1.394233 4 Cl dyy 64 -1.283709 2 Cl dyy 108 1.278768 4 Cl dxx 97 1.248905 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.279049D-01 MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.081644 1 C s 35 -4.864510 2 Cl s 82 -4.864448 4 Cl s 11 2.573284 1 C px 14 -2.163117 1 C s 34 1.501964 2 Cl s 81 1.501953 4 Cl s 51 1.401135 2 Cl s 98 1.401097 4 Cl s 97 1.282345 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.608758D-01 MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.109881 2 Cl s 82 -4.110507 4 Cl s 13 2.082418 1 C pz 34 -1.348980 2 Cl s 81 1.349176 4 Cl s 51 -1.204338 2 Cl s 98 1.204498 4 Cl s 48 -1.095516 2 Cl px 64 -1.057454 2 Cl dyy 97 1.009650 4 Cl pz Vector 63 Occ=0.000000D+00 E= 1.071767D+00 MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.255055 1 C s 35 -3.823098 2 Cl s 82 -3.823330 4 Cl s 14 -3.455782 1 C s 25 -2.094441 1 C dxy 68 -1.834111 3 H s 6 -1.406756 1 C s 34 1.232088 2 Cl s 81 1.232158 4 Cl s 24 -1.174373 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.167544D+00 MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.659418 1 C s 35 -4.654251 2 Cl s 82 -4.653667 4 Cl s 14 -3.881738 1 C s 27 -2.779657 1 C dyy 6 -2.069858 1 C s 11 1.911848 1 C px 51 1.867216 2 Cl s 98 1.867071 4 Cl s 12 -1.299610 1 C py Vector 65 Occ=0.000000D+00 E= 1.203317D+00 MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.971458 2 Cl s 82 -4.972066 4 Cl s 13 4.130301 1 C pz 11 -1.906833 1 C px 26 1.713296 1 C dxz 97 1.594166 4 Cl pz 48 -1.353588 2 Cl px 34 -1.284029 2 Cl s 81 1.284163 4 Cl s 28 1.060377 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.255348D+00 MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.885337 1 C s 26 -2.541004 1 C dxz 68 2.096645 3 H s 35 -2.054441 2 Cl s 82 -2.054051 4 Cl s 24 -2.035012 1 C dxx 27 -1.840885 1 C dyy 6 -1.810079 1 C s 69 -1.528107 3 H s 28 1.385680 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.342749D+00 MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.022977 1 C dyz 26 -1.805116 1 C dxz 29 -1.798521 1 C dzz 25 -1.757231 1 C dxy 76 -1.269591 3 H pz 24 1.217198 1 C dxx 63 1.136568 2 Cl dxz 113 1.136162 4 Cl dzz 94 -1.037766 4 Cl pz 13 -0.904825 1 C pz Vector 68 Occ=0.000000D+00 E= 1.412316D+00 MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.366114 1 C s 68 4.222400 3 H s 6 -4.155621 1 C s 29 -3.599006 1 C dzz 24 -3.362295 1 C dxx 27 -3.277075 1 C dyy 25 2.112493 1 C dxy 75 -1.902224 3 H py 69 1.810517 3 H s 35 1.705537 2 Cl s Vector 69 Occ=0.000000D+00 E= 1.504166D+00 MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.077615 1 C s 68 -2.894531 3 H s 14 -2.767483 1 C s 29 -2.712880 1 C dzz 69 -2.538657 3 H s 24 -1.993013 1 C dxx 27 -1.597889 1 C dyy 11 -1.464833 1 C px 12 1.470499 1 C py 26 1.361606 1 C dxz Vector 70 Occ=0.000000D+00 E= 1.754884D+00 MO Center= 1.6D-01, -7.5D-02, 9.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.441409 2 Cl s 82 -11.441538 4 Cl s 51 -5.088235 2 Cl s 98 5.088362 4 Cl s 61 -3.584654 2 Cl dxx 64 -3.571807 2 Cl dyy 113 3.574242 4 Cl dzz 108 3.543249 4 Cl dxx 111 3.558512 4 Cl dyy 66 -3.519451 2 Cl dzz Vector 71 Occ=0.000000D+00 E= 1.774632D+00 MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.124581 2 Cl s 82 11.124623 4 Cl s 14 7.094796 1 C s 10 -5.479206 1 C s 51 -4.414666 2 Cl s 98 -4.414736 4 Cl s 113 -3.654133 4 Cl dzz 61 -3.550560 2 Cl dxx 66 -3.545603 2 Cl dzz 64 -3.430965 2 Cl dyy Vector 72 Occ=0.000000D+00 E= 2.258309D+00 MO Center= 6.3D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.313455 2 Cl py 93 -1.274181 4 Cl py 43 1.240676 2 Cl py 90 1.202986 4 Cl py 49 0.726089 2 Cl py 96 0.718505 4 Cl py 92 -0.613100 4 Cl px 89 0.584881 4 Cl px 14 -0.546666 1 C s 45 -0.536622 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.270906D+00 MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.438017 4 Cl px 89 1.340839 4 Cl px 47 1.087548 2 Cl pz 44 -0.960563 2 Cl pz 95 0.923492 4 Cl px 42 -0.828483 2 Cl px 45 0.817167 2 Cl px 48 -0.633659 2 Cl px 50 -0.622914 2 Cl pz 46 0.603614 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.308758D+00 MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.454008 4 Cl py 90 -1.306870 4 Cl py 46 -1.162770 2 Cl py 43 1.082324 2 Cl py 47 0.921849 2 Cl pz 96 -0.828515 4 Cl py 44 -0.772611 2 Cl pz 49 0.691740 2 Cl py 84 0.510395 4 Cl py 50 -0.500404 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.321738D+00 MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.248659 4 Cl px 89 -1.131755 4 Cl px 47 1.083797 2 Cl pz 44 -1.027837 2 Cl pz 68 0.885231 3 H s 45 0.792042 2 Cl px 95 -0.696859 4 Cl px 50 -0.669259 2 Cl pz 42 -0.662037 2 Cl px 93 -0.614827 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.365828D+00 MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.258550 4 Cl pz 45 -1.053212 2 Cl px 91 -1.048316 4 Cl pz 42 0.885757 2 Cl px 97 -0.651833 4 Cl pz 46 0.612321 2 Cl py 57 -0.583311 2 Cl dxz 13 0.570259 1 C pz 43 -0.518657 2 Cl py 48 0.514132 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.383104D+00 MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.855727 1 C s 68 1.214526 3 H s 103 0.869606 4 Cl dxy 45 0.754395 2 Cl px 94 0.705288 4 Cl pz 56 0.639311 2 Cl dxy 42 -0.628466 2 Cl px 69 -0.595095 3 H s 91 -0.589836 4 Cl pz 109 -0.560092 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.398987D+00 MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.923584 2 Cl dyz 103 0.657327 4 Cl dxy 65 -0.625055 2 Cl dyz 105 -0.594124 4 Cl dyy 68 0.536035 3 H s 102 0.528057 4 Cl dxx 109 -0.433208 4 Cl dxy 111 0.424680 4 Cl dyy 57 0.415557 2 Cl dxz 58 -0.399872 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.402550D+00 MO Center= 7.1D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.152732 2 Cl dyz 103 -0.953145 4 Cl dxy 65 -0.732191 2 Cl dyz 109 0.620495 4 Cl dxy 105 0.428919 4 Cl dyy 56 0.401154 2 Cl dxy 93 -0.400943 4 Cl py 102 -0.401471 4 Cl dxx 46 0.395624 2 Cl py 57 0.385264 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.412994D+00 MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.810443 2 Cl s 98 -0.810414 4 Cl s 94 -0.802290 4 Cl pz 17 0.702347 1 C pz 103 -0.699981 4 Cl dxy 47 -0.643899 2 Cl pz 57 -0.638786 2 Cl dxz 63 0.561272 2 Cl dxz 91 0.560157 4 Cl pz 56 0.539648 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.461425D+00 MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.447946 1 C s 35 -0.998090 2 Cl s 82 -0.998043 4 Cl s 57 -0.907875 2 Cl dxz 94 -0.873300 4 Cl pz 68 -0.852578 3 H s 70 0.702810 3 H s 103 0.688883 4 Cl dxy 45 -0.677352 2 Cl px 91 0.655497 4 Cl pz Vector 82 Occ=0.000000D+00 E= 2.494294D+00 MO Center= 1.2D-01, -6.4D-02, 7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.156397 4 Cl dyz 112 -1.042971 4 Cl dyz 56 -0.884089 2 Cl dxy 62 0.768868 2 Cl dxy 28 -0.721697 1 C dyz 104 0.610243 4 Cl dxz 110 -0.500143 4 Cl dxz 59 0.470905 2 Cl dyz 55 -0.467419 2 Cl dxx 61 0.459182 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.532155D+00 MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.039548 4 Cl dyz 112 -0.892180 4 Cl dyz 104 0.871945 4 Cl dxz 110 -0.821086 4 Cl dxz 59 -0.807433 2 Cl dyz 65 0.695378 2 Cl dyz 10 -0.634252 1 C s 12 -0.544304 1 C py 61 -0.536792 2 Cl dxx 55 0.532784 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.547216D+00 MO Center= 8.8D-02, -3.1D-02, 4.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.733207 3 H s 10 1.693238 1 C s 35 -1.646277 2 Cl s 82 -1.646461 4 Cl s 66 0.928684 2 Cl dzz 56 -0.779106 2 Cl dxy 6 -0.714096 1 C s 104 0.713283 4 Cl dxz 108 0.700617 4 Cl dxx 110 -0.693684 4 Cl dxz Vector 85 Occ=0.000000D+00 E= 2.571229D+00 MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.038371 4 Cl dxz 110 -0.868922 4 Cl dxz 60 0.689845 2 Cl dzz 35 -0.678375 2 Cl s 63 0.679726 2 Cl dxz 82 0.678298 4 Cl s 57 -0.661226 2 Cl dxz 106 -0.654482 4 Cl dyz 112 0.618675 4 Cl dyz 64 0.552436 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.737613D+00 MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.725195 2 Cl s 82 -4.725352 4 Cl s 13 2.345927 1 C pz 111 1.278340 4 Cl dyy 34 -1.214028 2 Cl s 81 1.214091 4 Cl s 108 1.202477 4 Cl dxx 94 1.160380 4 Cl pz 11 -1.083010 1 C px 64 -1.077235 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.765241D+00 MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.228007 3 H s 12 -1.592994 1 C py 35 -1.218357 2 Cl s 82 -1.217324 4 Cl s 67 -1.141895 3 H s 70 -1.065838 3 H s 16 0.982026 1 C py 6 -0.905057 1 C s 7 0.904241 1 C px 11 0.905324 1 C px Vector 88 Occ=0.000000D+00 E= 2.782548D+00 MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.797847 1 C s 35 -2.662177 2 Cl s 82 -2.662368 4 Cl s 11 1.496127 1 C px 68 1.254245 3 H s 8 -1.114575 1 C py 14 -1.036788 1 C s 63 0.852086 2 Cl dxz 51 0.789258 2 Cl s 98 0.789298 4 Cl s Vector 89 Occ=0.000000D+00 E= 3.020979D+00 MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.654669 3 H s 35 2.271287 2 Cl s 82 2.271384 4 Cl s 10 -2.152498 1 C s 94 -1.987752 4 Cl pz 29 -1.930113 1 C dzz 6 -1.563517 1 C s 45 -1.557679 2 Cl px 14 1.150127 1 C s 91 1.019098 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.259441D+00 MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.277483 3 H s 10 -2.355735 1 C s 25 1.714048 1 C dxy 14 1.619063 1 C s 35 1.427429 2 Cl s 82 1.427629 4 Cl s 19 -1.160249 1 C dxy 26 -1.036125 1 C dxz 28 1.034164 1 C dyz 7 0.847190 1 C px Vector 91 Occ=0.000000D+00 E= 3.277803D+00 MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.003926 1 C pz 94 1.670198 4 Cl pz 26 1.386980 1 C dxz 45 -1.318812 2 Cl px 13 1.234936 1 C pz 5 -1.147644 1 C pz 29 1.077166 1 C dzz 113 -1.062786 4 Cl dzz 7 -0.925146 1 C px 63 -0.908132 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.330817D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.164697 3 H s 27 -1.215326 1 C dyy 6 -1.156058 1 C s 11 1.123144 1 C px 10 1.057892 1 C s 35 -0.975273 2 Cl s 82 -0.975262 4 Cl s 20 -0.799003 1 C dxz 18 -0.768148 1 C dxx 29 -0.758081 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.357772D+00 MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.487725 1 C dyz 28 -1.165813 1 C dyz 20 0.908916 1 C dxz 35 -0.852657 2 Cl s 82 0.852754 4 Cl s 26 -0.691855 1 C dxz 13 -0.485970 1 C pz 19 -0.451115 1 C dxy 18 -0.438939 1 C dxx 25 0.361052 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.475510D+00 MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.386239 3 H s 8 -2.030078 1 C py 6 -1.963961 1 C s 7 1.955440 1 C px 10 1.921124 1 C s 27 -1.545719 1 C dyy 26 -1.474721 1 C dxz 9 1.384994 1 C pz 28 1.330938 1 C dyz 75 -1.292296 3 H py Vector 95 Occ=0.000000D+00 E= 3.496252D+00 MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.648131 2 Cl s 82 -1.648599 4 Cl s 20 -0.957149 1 C dxz 113 0.910964 4 Cl dzz 34 0.898837 2 Cl s 81 -0.899050 4 Cl s 9 -0.845245 1 C pz 23 -0.776200 1 C dzz 51 -0.777156 2 Cl s 98 0.777341 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.513840D+00 MO Center= -5.2D-01, 1.9D-01, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.521220 1 C s 6 -1.536675 1 C s 35 -1.543099 2 Cl s 82 -1.542701 4 Cl s 113 1.257298 4 Cl dzz 24 -1.239454 1 C dxx 27 -1.137869 1 C dyy 68 1.115412 3 H s 94 -1.021314 4 Cl pz 20 0.911401 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.964860D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.835055 3 H px 72 0.808258 3 H py 74 -0.700546 3 H px 14 0.663768 1 C s 75 -0.658583 3 H py 10 0.439317 1 C s 24 -0.394452 1 C dxx 21 -0.384588 1 C dyy 51 -0.384612 2 Cl s 98 -0.384648 4 Cl s Vector 98 Occ=0.000000D+00 E= 4.022758D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.145849 2 Cl s 81 1.145975 4 Cl s 13 1.132131 1 C pz 73 1.068827 3 H pz 76 -1.050173 3 H pz 28 0.664934 1 C dyz 22 -0.542807 1 C dyz 11 -0.522703 1 C px 71 -0.493509 3 H px 74 0.484894 3 H px Vector 99 Occ=0.000000D+00 E= 4.494053D+00 MO Center= 6.3D-02, -9.5D-03, 3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.491371 2 Cl s 82 7.491141 4 Cl s 34 4.822303 2 Cl s 81 4.822115 4 Cl s 14 3.701245 1 C s 113 -3.106496 4 Cl dzz 61 -3.026794 2 Cl dxx 66 -3.028723 2 Cl dzz 108 -2.949053 4 Cl dxx 64 -2.928689 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.575160D+00 MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.195177 2 Cl s 82 -8.195453 4 Cl s 34 4.704461 2 Cl s 81 -4.704576 4 Cl s 108 3.094482 4 Cl dxx 111 3.102236 4 Cl dyy 64 -3.074993 2 Cl dyy 66 -3.028602 2 Cl dzz 61 -2.961222 2 Cl dxx 51 -2.860208 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.759061D+00 MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.005432 2 Cl s 82 2.005550 4 Cl s 10 -1.759318 1 C s 34 1.285854 2 Cl s 81 1.285899 4 Cl s 69 1.207022 3 H s 19 -0.984338 1 C dxy 72 0.836667 3 H py 111 -0.769138 4 Cl dyy 22 -0.744970 1 C dyz Vector 102 Occ=0.000000D+00 E= 8.640704D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.674985 1 C s 10 6.561251 1 C s 18 -3.208154 1 C dxx 21 -3.204100 1 C dyy 23 -3.210514 1 C dzz 24 -2.486982 1 C dxx 27 -2.488379 1 C dyy 29 -2.495064 1 C dzz 2 -1.847734 1 C s 14 -1.638847 1 C s Vector 103 Occ=0.000000D+00 E= 1.433756D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.407135 2 Cl s 81 3.407216 4 Cl s 35 3.348444 2 Cl s 82 3.348556 4 Cl s 32 -2.229313 2 Cl s 79 -2.229370 4 Cl s 55 -1.805437 2 Cl dxx 58 -1.804936 2 Cl dyy 60 -1.803983 2 Cl dzz 102 -1.803528 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.437116D+01 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.533802 2 Cl s 82 -3.533739 4 Cl s 34 3.395830 2 Cl s 81 -3.395742 4 Cl s 32 -2.230952 2 Cl s 79 2.230895 4 Cl s 55 -1.824129 2 Cl dxx 58 -1.819253 2 Cl dyy 60 -1.820694 2 Cl dzz 107 1.827547 4 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589918D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.256220 2 Cl py 37 2.232823 2 Cl py 87 2.229975 4 Cl py 84 2.206832 4 Cl py 43 -1.582829 2 Cl py 90 -1.564232 4 Cl py 86 0.958932 4 Cl px 83 0.948961 4 Cl px 39 0.908020 2 Cl px 36 0.898541 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.592130D+01 MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.361603 4 Cl px 83 2.337585 4 Cl px 89 -1.659548 4 Cl px 41 -1.619788 2 Cl pz 38 -1.603296 2 Cl pz 39 -1.525053 2 Cl px 36 -1.509571 2 Cl px 44 1.138484 2 Cl pz 42 1.071382 2 Cl px 40 -0.987435 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599854D+01 MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.372589 4 Cl py 84 2.350239 4 Cl py 40 -2.013865 2 Cl py 37 -1.994820 2 Cl py 90 -1.678861 4 Cl py 43 1.423282 2 Cl py 41 1.368121 2 Cl pz 38 1.355345 2 Cl pz 44 -0.970552 2 Cl pz 93 0.903595 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610963D+01 MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.248241 4 Cl px 83 2.229503 4 Cl px 41 1.935227 2 Cl pz 38 1.918973 2 Cl pz 89 -1.605754 4 Cl px 39 1.402143 2 Cl px 36 1.390613 2 Cl px 44 -1.379399 2 Cl pz 42 -1.004867 2 Cl px 87 -0.959661 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678081D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477779 4 Cl pz 88 2.481797 4 Cl pz 36 -1.934727 2 Cl px 39 -1.937823 2 Cl px 91 -1.888731 4 Cl pz 42 1.474765 2 Cl px 94 1.322894 4 Cl pz 38 1.226503 2 Cl pz 41 1.228505 2 Cl pz 45 -1.028796 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750188D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536395 4 Cl pz 88 2.525508 4 Cl pz 91 -2.009368 4 Cl pz 36 1.855582 2 Cl px 39 1.847548 2 Cl px 38 -1.555425 2 Cl pz 41 -1.548903 2 Cl pz 94 1.556126 4 Cl pz 42 -1.471704 2 Cl px 44 1.229341 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404300D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.729831 1 C s 6 5.358616 1 C s 2 -4.391910 1 C s 29 -2.785103 1 C dzz 24 -2.715577 1 C dxx 27 -2.671642 1 C dyy 18 -2.642589 1 C dxx 23 -2.649535 1 C dzz 21 -2.635155 1 C dyy 1 2.513413 1 C s Vector 112 Occ=0.000000D+00 E= 2.213433D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.398941 2 Cl s 78 1.398982 4 Cl s 32 -1.246624 2 Cl s 79 -1.246660 4 Cl s 30 -1.099761 2 Cl s 77 -1.099793 4 Cl s 34 0.775629 2 Cl s 35 0.772562 2 Cl s 81 0.775650 4 Cl s 82 0.772591 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213710D+02 MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399204 2 Cl s 78 -1.399164 4 Cl s 32 -1.247903 2 Cl s 79 1.247867 4 Cl s 30 -1.099839 2 Cl s 77 1.099807 4 Cl s 35 0.806996 2 Cl s 82 -0.806978 4 Cl s 34 0.771423 2 Cl s 81 -0.771400 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.948 0.948 0.997 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.997 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.947 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.982 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 34 33 35 36 37 38 39 41 overlap 0.959 0.960 0.955 0.844 0.870 0.994 0.995 0.998 0.986 0.984 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 47 48 49 51 overlap 0.994 0.964 0.890 0.876 0.992 0.950 0.992 0.998 0.988 0.936 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 52 53 54 55 56 57 58 59 60 overlap 0.996 0.995 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.996 1.000 0.769 1.000 0.769 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) center of mass -------------- x = 0.03414429 y = -0.02343879 z = 0.02134578 moments of inertia (a.u.) ------------------ 460.645042279439 57.343366503419 181.125852268038 57.343366503419 546.826069133926 -94.141461453442 181.125852268038 -94.141461453442 144.847354389493 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 -0.223569 0.361454 -0.592815 0.007792 1 0 1 0 0.258947 0.119318 0.136200 0.003429 1 0 0 1 -0.164685 0.138239 -0.306322 0.003397 2 2 0 0 -22.804377 -42.504907 -39.455438 59.155968 2 1 1 0 -0.944130 14.400723 14.693389 -30.038242 2 1 0 1 0.393809 43.307681 43.242032 -86.155904 2 0 2 0 -23.249723 -20.307451 -18.795577 15.853305 2 0 1 1 -0.417408 -22.653100 -22.154852 44.390544 2 0 0 2 -22.890747 -118.333611 -115.441135 210.883999 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 110.6 date: Wed Nov 27 18:07:52 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 110.6 Time prior to 1st pass: 110.6 Total DFT energy = -959.030985621852 One electron energy = -1572.618032873406 Coulomb energy = 549.822708284659 Exchange-Corr. energy = -62.198669967604 Nuclear repulsion energy = 125.963008934499 Numeric. integr. density = 40.999999401786 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.108918 0.358165 -0.601638 0.003466 -0.001951 0.000496 2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 127.2 date: Wed Nov 27 18:08:09 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 127.2 Time prior to 1st pass: 127.2 Total DFT energy = -959.030991875987 One electron energy = -1572.321064112689 Coulomb energy = 549.676299518961 Exchange-Corr. energy = -62.197599772981 Nuclear repulsion energy = 125.811372490722 Numeric. integr. density = 40.999999441125 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.128918 0.358165 -0.601638 -0.002838 0.002523 -0.000378 2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 143.7 date: Wed Nov 27 18:08:26 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 143.8 Time prior to 1st pass: 143.8 Total DFT energy = -959.030989600957 One electron energy = -1572.431623942833 Coulomb energy = 549.731339376051 Exchange-Corr. energy = -62.198753421920 Nuclear repulsion energy = 125.868048387745 Numeric. integr. density = 40.999999496071 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.368165 -0.601638 -0.001973 0.002718 -0.000760 2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 160.4 date: Wed Nov 27 18:08:42 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 160.4 Time prior to 1st pass: 160.4 Total DFT energy = -959.030995303522 One electron energy = -1572.506665263313 Coulomb energy = 549.767284148479 Exchange-Corr. energy = -62.197506775710 Nuclear repulsion energy = 125.905892587022 Numeric. integr. density = 40.999999323444 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.348165 -0.601638 0.002548 -0.002145 0.000890 2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 177.1 date: Wed Nov 27 18:08:59 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 177.1 Time prior to 1st pass: 177.1 Total DFT energy = -959.030984791462 One electron energy = -1572.547591147963 Coulomb energy = 549.787873287427 Exchange-Corr. energy = -62.198242441663 Nuclear repulsion energy = 125.926975510736 Numeric. integr. density = 40.999999388680 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.591638 0.000753 -0.000529 0.003869 2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 193.7 date: Wed Nov 27 18:09:16 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 193.7 Time prior to 1st pass: 193.7 Total DFT energy = -959.030986652588 One electron energy = -1572.392550956038 Coulomb energy = 549.711631410114 Exchange-Corr. energy = -62.198038600594 Nuclear repulsion energy = 125.847971493929 Numeric. integr. density = 40.999999440961 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.611638 -0.000131 0.001098 -0.003645 2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 210.3 date: Wed Nov 27 18:09:32 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 210.4 Time prior to 1st pass: 210.4 Total DFT energy = -959.030997182380 One electron energy = -1572.229277974627 Coulomb energy = 549.629532240685 Exchange-Corr. energy = -62.196413647735 Nuclear repulsion energy = 125.765162199296 Numeric. integr. density = 40.999999419208 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 -0.001137 0.000987 0.000656 2 Cl 1.411690 -0.698492 -2.309990 0.001499 -0.000803 -0.000940 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 228.2 date: Wed Nov 27 18:09:50 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 228.3 Time prior to 1st pass: 228.3 Total DFT energy = -959.030995283412 One electron energy = -1572.710295493387 Coulomb energy = 549.869712623014 Exchange-Corr. energy = -62.199862286134 Nuclear repulsion energy = 126.009449873095 Numeric. integr. density = 40.999999411171 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.001775 -0.000443 -0.000513 2 Cl 1.391690 -0.698492 -2.309990 -0.001698 0.000653 0.000936 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 245.9 date: Wed Nov 27 18:10:08 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 246.0 Time prior to 1st pass: 246.0 Total DFT energy = -959.031003244322 One electron energy = -1572.580348752283 Coulomb energy = 549.804733164178 Exchange-Corr. energy = -62.198904656518 Nuclear repulsion energy = 125.943517000301 Numeric. integr. density = 40.999999397762 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.000867 -0.000125 -0.000093 2 Cl 1.401690 -0.688492 -2.309990 -0.000817 0.000324 0.000407 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 263.7 date: Wed Nov 27 18:10:26 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 263.8 Time prior to 1st pass: 263.8 Total DFT energy = -959.031001544893 One electron energy = -1572.358218029167 Coulomb energy = 549.694025248492 Exchange-Corr. energy = -62.197359111816 Nuclear repulsion energy = 125.830550347598 Numeric. integr. density = 40.999999425017 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 -0.000252 0.000686 0.000255 2 Cl 1.401690 -0.708492 -2.309990 0.000641 -0.000494 -0.000432 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 281.4 date: Wed Nov 27 18:10:43 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 281.5 Time prior to 1st pass: 281.5 Total DFT energy = -959.030999477365 One electron energy = -1572.742085794346 Coulomb energy = 549.886171151540 Exchange-Corr. energy = -62.199399729306 Nuclear repulsion energy = 126.024314894747 Numeric. integr. density = 40.999999361414 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.001007 -0.000047 -0.000624 2 Cl 1.401690 -0.698492 -2.299990 -0.001030 0.000338 0.000973 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 299.2 date: Wed Nov 27 18:11:01 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 299.2 Time prior to 1st pass: 299.2 Total DFT energy = -959.030999296006 One electron energy = -1572.197500037243 Coulomb energy = 549.613095248021 Exchange-Corr. energy = -62.196869590143 Nuclear repulsion energy = 125.750275083358 Numeric. integr. density = 40.999999460916 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 -0.000382 0.000601 0.000785 2 Cl 1.401690 -0.698492 -2.319990 0.000842 -0.000498 -0.000994 3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 316.9 date: Wed Nov 27 18:11:19 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 317.0 Time prior to 1st pass: 317.0 Total DFT energy = -959.030998253848 One electron energy = -1572.503594932549 Coulomb energy = 549.766726493219 Exchange-Corr. energy = -62.199377906867 Nuclear repulsion energy = 125.905248092350 Numeric. integr. density = 40.999999471755 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 -0.001085 0.001663 -0.000719 2 Cl 1.401690 -0.698492 -2.309990 -0.000231 0.000063 -0.000013 3 H -2.309439 1.743025 -1.484818 0.001362 -0.001636 0.000759 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 334.7 date: Wed Nov 27 18:11:37 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 334.7 Time prior to 1st pass: 334.7 Total DFT energy = -959.030995520154 One electron energy = -1572.435690831441 Coulomb energy = 549.732400222260 Exchange-Corr. energy = -62.196889273370 Nuclear repulsion energy = 125.869184362396 Numeric. integr. density = 40.999999360819 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.001693 -0.001079 0.000866 2 Cl 1.401690 -0.698492 -2.309990 0.000056 -0.000227 -0.000013 3 H -2.329439 1.743025 -1.484818 -0.001632 0.001389 -0.000823 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 354.8 date: Wed Nov 27 18:11:57 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 354.9 Time prior to 1st pass: 354.9 Total DFT energy = -959.030996503792 One electron energy = -1572.438025905616 Coulomb energy = 549.733277936566 Exchange-Corr. energy = -62.196789249488 Nuclear repulsion energy = 125.870540714746 Numeric. integr. density = 40.999999336239 Total iterative time = 8.5s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.001838 -0.001545 0.001130 2 Cl 1.401690 -0.698492 -2.309990 -0.000077 -0.000093 -0.000007 3 H -2.319439 1.753025 -1.484818 -0.001636 0.001677 -0.001020 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 375.8 date: Wed Nov 27 18:12:18 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 375.9 Time prior to 1st pass: 375.9 Total DFT energy = -959.030994284064 One electron energy = -1572.501244531010 Coulomb energy = 549.765835930251 Exchange-Corr. energy = -62.199479581612 Nuclear repulsion energy = 125.903893898307 Numeric. integr. density = 40.999999491401 Total iterative time = 8.4s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 -0.001261 0.002118 -0.000991 2 Cl 1.401690 -0.698492 -2.309990 -0.000097 -0.000073 -0.000020 3 H -2.319439 1.733025 -1.484818 0.001394 -0.001912 0.000964 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 396.4 date: Wed Nov 27 18:12:38 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 396.5 Time prior to 1st pass: 396.5 Total DFT energy = -959.030998991104 One electron energy = -1572.492791709083 Coulomb energy = 549.761330487521 Exchange-Corr. energy = -62.199024679073 Nuclear repulsion energy = 125.899486909531 Numeric. integr. density = 40.999999458986 Total iterative time = 7.0s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 -0.000533 0.001263 -0.000911 2 Cl 1.401690 -0.698492 -2.309990 0.000075 -0.000210 0.000022 3 H -2.319439 1.743025 -1.474818 0.000658 -0.001107 0.001122 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 417.1 date: Wed Nov 27 18:12:59 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 417.2 Time prior to 1st pass: 417.2 Total DFT energy = -959.030998181300 One electron energy = -1572.446444398366 Coulomb energy = 549.737768973582 Exchange-Corr. energy = -62.197238177438 Nuclear repulsion energy = 125.874915420923 Numeric. integr. density = 40.999999370180 Total iterative time = 8.3s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.001138 -0.000695 0.001081 2 Cl 1.401690 -0.698492 -2.309990 -0.000250 0.000044 -0.000048 3 H -2.319439 1.743025 -1.494818 -0.000925 0.000876 -0.001205 4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 438.2 date: Wed Nov 27 18:13:20 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 438.3 Time prior to 1st pass: 438.3 Total DFT energy = -959.031004023871 One electron energy = -1572.526696392542 Coulomb energy = 549.778429689035 Exchange-Corr. energy = -62.198044607043 Nuclear repulsion energy = 125.915307286680 Numeric. integr. density = 40.999999378272 Total iterative time = 8.5s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 -0.000001 0.000424 -0.000154 2 Cl 1.401690 -0.698492 -2.309990 -0.000077 -0.000063 0.000213 3 H -2.319439 1.743025 -1.484818 -0.000100 -0.000156 -0.000158 4 Cl -0.859882 0.469752 2.609875 0.000177 -0.000204 0.000099 atom: 4 xyz: 1(-) wall time: 459.5 date: Wed Nov 27 18:13:41 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 459.6 Time prior to 1st pass: 459.6 Total DFT energy = -959.031002402378 One electron energy = -1572.411815148320 Coulomb energy = 549.720310455756 Exchange-Corr. energy = -62.198217496425 Nuclear repulsion energy = 125.858719786611 Numeric. integr. density = 40.999999451683 Total iterative time = 8.4s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.000612 0.000134 0.000313 2 Cl 1.401690 -0.698492 -2.309990 -0.000097 -0.000102 -0.000238 3 H -2.319439 1.743025 -1.484818 -0.000177 -0.000064 0.000078 4 Cl -0.879882 0.469752 2.609875 -0.000338 0.000031 -0.000153 atom: 4 xyz: 2(+) wall time: 481.6 date: Wed Nov 27 18:14:03 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 481.6 Time prior to 1st pass: 481.6 Total DFT energy = -959.031004794840 One electron energy = -1572.427386484234 Coulomb energy = 549.728368973215 Exchange-Corr. energy = -62.198081932622 Nuclear repulsion energy = 125.866094648801 Numeric. integr. density = 40.999999421134 Total iterative time = 8.3s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.000432 0.000098 0.000010 2 Cl 1.401690 -0.698492 -2.309990 -0.000084 -0.000077 -0.000107 3 H -2.319439 1.743025 -1.484818 -0.000149 -0.000057 0.000096 4 Cl -0.869882 0.479752 2.609875 -0.000199 0.000035 0.000002 atom: 4 xyz: 2(-) wall time: 502.8 date: Wed Nov 27 18:14:25 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 503.0 Time prior to 1st pass: 503.0 Total DFT energy = -959.031003003049 One electron energy = -1572.510988875005 Coulomb energy = 549.770301584433 Exchange-Corr. energy = -62.198179631142 Nuclear repulsion energy = 125.907863918665 Numeric. integr. density = 40.999999406630 Total iterative time = 8.5s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.000180 0.000460 0.000148 2 Cl 1.401690 -0.698492 -2.309990 -0.000090 -0.000089 0.000081 3 H -2.319439 1.743025 -1.484818 -0.000127 -0.000163 -0.000176 4 Cl -0.869882 0.459752 2.609875 0.000037 -0.000208 -0.000053 atom: 4 xyz: 3(+) wall time: 522.6 date: Wed Nov 27 18:14:44 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 522.7 Time prior to 1st pass: 522.7 Total DFT energy = -959.030991524182 One electron energy = -1572.096882849164 Coulomb energy = 549.562909500588 Exchange-Corr. energy = -62.195852402767 Nuclear repulsion energy = 125.698834227161 Numeric. integr. density = 40.999999451399 Total iterative time = 9.7s -------------------------- Expectation value of S2: -------------------------- = 0.7559 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.000000 0.000443 -0.001946 2 Cl 1.401690 -0.698492 -2.309990 0.000095 -0.000193 -0.000337 3 H -2.319439 1.743025 -1.484818 -0.000141 -0.000185 -0.000247 4 Cl -0.869882 0.469752 2.619875 0.000046 -0.000065 0.002531 atom: 4 xyz: 3(-) wall time: 544.9 date: Wed Nov 27 18:15:07 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Caching 1-el integrals Time after variat. SCF: 545.0 Time prior to 1st pass: 545.0 Total DFT energy = -959.030990655659 One electron energy = -1572.843970921984 Coulomb energy = 549.936964898384 Exchange-Corr. energy = -62.200434176024 Nuclear repulsion energy = 126.076449543966 Numeric. integr. density = 40.999999387220 Total iterative time = 8.5s -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.118918 0.358165 -0.601638 0.000621 0.000118 0.002168 2 Cl 1.401690 -0.698492 -2.309990 -0.000272 0.000028 0.000314 3 H -2.319439 1.743025 -1.484818 -0.000135 -0.000035 0.000170 4 Cl -0.869882 0.469752 2.599875 -0.000214 -0.000111 -0.002652 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 4 5 6 7 8 1 0.3152 -0.2249 0.0440 -0.1456 0.0559 0.0694 -0.1389 0.1549 2 -0.2249 0.2432 -0.0819 0.0715 -0.0406 -0.0324 0.1371 -0.1832 3 0.0440 -0.0819 0.3757 0.0584 -0.0174 -0.0705 -0.0793 0.1061 4 -0.1456 0.0715 0.0584 0.1599 -0.0729 -0.0937 -0.0143 0.0010 5 0.0559 -0.0406 -0.0174 -0.0729 0.0409 0.0419 0.0145 -0.0010 6 0.0694 -0.0324 -0.0705 -0.0937 0.0419 0.0984 0.0000 0.0007 7 -0.1389 0.1371 -0.0793 -0.0143 0.0145 0.0000 0.1497 -0.1514 8 0.1549 -0.1832 0.1061 0.0010 -0.0010 0.0007 -0.1514 0.1794 9 -0.0836 0.0979 -0.0996 0.0162 -0.0127 0.0035 0.0791 -0.0992 10 -0.0306 0.0145 -0.0234 0.0010 0.0019 0.0226 0.0039 -0.0046 11 0.0126 -0.0181 -0.0069 0.0003 0.0006 -0.0094 -0.0011 0.0053 12 -0.0310 0.0163 -0.2057 0.0184 -0.0111 -0.0326 -0.0003 -0.0075 9 10 11 12 1 -0.0836 -0.0306 0.0126 -0.0310 2 0.0979 0.0145 -0.0181 0.0163 3 -0.0996 -0.0234 -0.0069 -0.2057 4 0.0162 0.0010 0.0003 0.0184 5 -0.0127 0.0019 0.0006 -0.0111 6 0.0035 0.0226 -0.0094 -0.0326 7 0.0791 0.0039 -0.0011 -0.0003 8 -0.0992 -0.0046 0.0053 -0.0075 9 0.1163 -0.0118 0.0136 -0.0209 10 -0.0118 0.0257 -0.0118 0.0128 11 0.0136 -0.0118 0.0122 0.0025 12 -0.0209 0.0128 0.0025 0.2591 finite difference derivative dipole; delta = 1.0000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.4029 [ 1.9351] d_dipole_x/ = -0.2449 [ -1.1764] d_dipole_x/ = -0.4479 [ -2.1513] d_dipole_x/ = -0.3859 [ -1.8534] d_dipole_x/ = 0.1491 [ 0.7161] d_dipole_x/ = 0.2396 [ 1.1507] d_dipole_x/ = 0.0865 [ 0.4153] d_dipole_x/ = 0.0797 [ 0.3828] d_dipole_x/ = 0.0617 [ 0.2963] d_dipole_x/ = -0.0688 [ -0.3302] d_dipole_x/ = 0.0433 [ 0.2078] d_dipole_x/ = 0.1358 [ 0.6522] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.2895 [ -1.3907] d_dipole_y/ = 0.0149 [ 0.0716] d_dipole_y/ = 0.2189 [ 1.0515] d_dipole_y/ = 0.1879 [ 0.9027] d_dipole_y/ = -0.0740 [ -0.3556] d_dipole_y/ = -0.1095 [ -0.5260] d_dipole_y/ = 0.0669 [ 0.3215] d_dipole_y/ = 0.1077 [ 0.5172] d_dipole_y/ = -0.0153 [ -0.0737] d_dipole_y/ = 0.0315 [ 0.1511] d_dipole_y/ = -0.0461 [ -0.2217] d_dipole_y/ = -0.0843 [ -0.4047] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.4365 [ -2.0965] d_dipole_z/ = 0.2391 [ 1.1482] d_dipole_z/ = 1.2421 [ 5.9661] d_dipole_z/ = 0.3976 [ 1.9099] d_dipole_z/ = -0.1305 [ -0.6267] d_dipole_z/ = -0.3789 [ -1.8198] d_dipole_z/ = 0.0634 [ 0.3046] d_dipole_z/ = -0.0091 [ -0.0437] d_dipole_z/ = -0.0534 [ -0.2563] d_dipole_z/ = -0.0451 [ -0.2165] d_dipole_z/ = -0.0776 [ -0.3728] d_dipole_z/ = -0.7442 [ -3.5746] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.fd_ddipole Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- C 1 -1.1189176D+00 3.5816485D-01 -6.0163785D-01 1.2000000D+01 Cl 2 1.4016901D+00 -6.9849185D-01 -2.3099900D+00 3.4968850D+01 H 3 -2.3194393D+00 1.7430255D+00 -1.4848178D+00 1.0078250D+00 Cl 4 -8.6988205D-01 4.6975153D-01 2.6098748D+00 3.4968850D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 2.62683D+01 2 -1.87410D+01 2.02630D+01 3 3.66386D+00 -6.82698D+00 3.13094D+01 4 -7.10740D+00 3.49028D+00 2.85130D+00 4.57150D+00 5 2.73088D+00 -1.98006D+00 -8.48446D-01 -2.08376D+00 1.16955D+00 6 3.38931D+00 -1.58074D+00 -3.43962D+00 -2.67924D+00 1.19682D+00 2.81253D+00 7 -3.99531D+01 3.94326D+01 -2.27937D+01 -2.41476D+00 2.44202D+00 2.95600D-03 1.48502D+02 8 4.45508D+01 -5.26668D+01 3.04999D+01 1.74078D-01 -1.68292D-01 1.11144D-01 -1.50216D+02 1.78048D+02 9 -2.40272D+01 2.81450D+01 -2.86317D+01 2.73460D+00 -2.13260D+00 5.88625D-01 7.85098D+01 -9.84134D+01 1.15425D+02 10 -1.49548D+00 7.06508D-01 -1.14059D+00 2.87732D-02 5.50517D-02 6.45045D-01 6.55026D-01 -7.75670D-01 -1.99063D+00 7.36079D-01 11 6.15687D-01 -8.81909D-01 -3.36086D-01 7.62309D-03 1.63180D-02 -2.69542D-01 -1.81133D-01 8.93390D-01 2.28506D+00 -3.37392D-01 12 -1.51373D+00 7.94044D-01 -1.00426D+01 5.25220D-01 -3.16343D-01 -9.31118D-01 -5.49469D-02 -1.26706D+00 -3.51313D+00 3.65953D-01 11 12 ----- ----- ----- ----- ----- 11 3.48637D-01 12 7.23959D-02 7.41048D+00 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -32.69 -8.15 33.41 39.90 43.75 139.03 1 -0.06040 0.05857 -0.04916 -0.02995 -0.05560 0.08322 2 -0.02417 0.07773 0.04866 0.03305 0.03143 0.21530 3 -0.08716 -0.03731 -0.01100 0.02203 0.06979 -0.01392 4 -0.06153 0.05234 -0.02497 0.00049 -0.12225 -0.02491 5 -0.00453 0.09093 0.01953 0.12583 0.02513 -0.04553 6 -0.10204 -0.05420 0.04293 0.00991 -0.02510 -0.00490 7 -0.07309 0.05140 -0.03723 -0.04050 -0.07941 0.24974 8 -0.03000 0.07900 0.02975 0.04698 0.04160 0.38024 9 -0.07959 -0.02534 -0.05629 0.05804 0.11816 0.02104 10 -0.04056 0.07281 -0.09258 -0.06723 0.06572 -0.02309 11 -0.02299 0.06248 0.12343 -0.07914 0.02516 -0.03190 12 -0.08822 -0.03800 -0.01007 0.02872 0.06109 -0.00100 7 8 9 10 11 12 Frequency 314.27 569.94 776.69 899.97 1257.74 3277.95 1 0.09578 -0.12357 -0.15724 0.09930 -0.03754 0.04986 2 -0.03543 -0.08275 0.10917 -0.05078 0.01931 -0.05415 3 0.05234 -0.03809 -0.09670 -0.21730 0.08139 0.03588 4 0.02703 0.02418 0.05194 -0.04305 -0.00391 -0.00050 5 -0.01617 0.00050 -0.02695 0.01919 0.00590 0.00006 6 -0.10537 -0.01682 -0.02264 0.02686 -0.00565 0.00012 7 0.03454 0.53515 -0.37595 0.10929 0.38581 -0.56819 8 -0.09894 0.59613 -0.10459 -0.05884 -0.19859 0.64552 9 0.04056 0.10477 -0.14661 -0.24334 -0.83554 -0.41576 10 -0.05888 0.00356 0.01262 0.00590 0.00571 -0.00024 11 0.02851 0.01053 -0.00663 -0.00024 -0.00682 -0.00002 12 0.08567 0.02657 0.06055 0.05473 0.00198 -0.00042 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -32.688 || 0.022 0.008 0.018 2 -8.146 || 0.016 0.000 0.001 3 33.409 || 0.010 -0.021 -0.033 4 39.904 || -0.001 0.020 0.048 5 43.753 || -0.038 0.014 0.067 6 139.035 || 0.201 0.161 0.054 7 314.275 || 0.001 -0.088 0.025 8 569.939 || 0.376 0.617 0.024 9 776.686 || -0.572 0.008 -0.254 10 899.975 || 0.828 -0.429 -1.805 11 1257.736 || -0.431 0.221 0.920 12 3277.948 || -0.028 0.146 -0.047 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -32.688 || 0.000038 0.001 0.037 0.017 2 -8.146 || 0.000011 0.000 0.011 0.005 3 33.409 || 0.000071 0.002 0.069 0.032 4 39.904 || 0.000119 0.003 0.116 0.053 5 43.753 || 0.000266 0.006 0.259 0.118 6 139.035 || 0.003006 0.069 2.931 1.335 7 314.275 || 0.000363 0.008 0.354 0.161 8 569.939 || 0.022633 0.522 22.064 10.049 9 776.686 || 0.016973 0.392 16.546 7.536 10 899.975 || 0.178868 4.127 174.369 79.419 11 1257.736 || 0.046865 1.081 45.686 20.808 12 3277.948 || 0.001054 0.024 1.027 0.468 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:1.9397D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 2.62777D+01 2 -1.86799D+01 2.01992D+01 3 3.67388D+00 -6.81131D+00 3.12877D+01 4 -7.10033D+00 3.51827D+00 2.86938D+00 4.52361D+00 5 2.74804D+00 -1.95587D+00 -8.58475D-01 -2.10139D+00 1.11913D+00 6 3.43570D+00 -1.59443D+00 -3.41539D+00 -2.68879D+00 1.19425D+00 2.80977D+00 7 -3.98343D+01 3.94228D+01 -2.26641D+01 -2.42009D+00 2.58147D+00 6.75502D-02 1.47587D+02 8 4.47032D+01 -5.29169D+01 3.06190D+01 2.31388D-01 -2.35893D-02 5.78578D-02 -1.51251D+02 1.76982D+02 9 -2.40495D+01 2.82134D+01 -2.86438D+01 2.79975D+00 -2.17857D+00 6.61968D-01 7.80496D+01 -9.84903D+01 1.15683D+02 10 -1.53064D+00 7.31790D-01 -1.17393D+00 4.66144D-02 5.33402D-02 6.64692D-01 6.99646D-01 -7.41300D-01 -1.96177D+00 7.31261D-01 11 6.05567D-01 -8.93309D-01 -3.49538D-01 1.10977D-03 3.06256D-02 -2.70053D-01 1.91196D-03 9.76717D-01 2.37150D+00 -3.56176D-01 12 -1.50507D+00 7.94812D-01 -1.00502D+01 5.32606D-01 -3.21503D-01 -9.21412D-01 -4.11065D-02 -1.27416D+00 -3.52150D+00 3.56042D-01 11 12 ----- ----- ----- ----- ----- 11 3.26862D-01 12 7.22114D-02 7.40668D+00 center of mass -------------- x = 0.03414429 y = -0.02343879 z = 0.02134578 moments of inertia (a.u.) ------------------ 460.645042279439 57.343366503419 181.125852268038 57.343366503419 546.826069133926 -94.141461453442 181.125852268038 -94.141461453442 144.847354389493 Rotational Constants -------------------- A= 1.548974 cm-1 ( 2.228578 K) B= 0.111915 cm-1 ( 0.161016 K) C= 0.104597 cm-1 ( 0.150489 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 10.096 kcal/mol ( 0.016089 au) Thermal correction to Energy = 12.346 kcal/mol ( 0.019675 au) Thermal correction to Enthalpy = 12.939 kcal/mol ( 0.020619 au) Total Entropy = 65.452 cal/mol-K - Translational = 39.143 cal/mol-K (mol. weight = 82.9455) - Rotational = 23.991 cal/mol-K (symmetry # = 1) - Vibrational = 2.318 cal/mol-K Cv (constant volume heat capacity) = 10.134 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 4.175 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00 1 -0.08770 0.00280 -0.05160 -0.02233 -0.08516 -0.01303 2 -0.22709 0.00609 0.02077 0.02636 0.03308 0.02095 3 0.00905 -0.11009 -0.03636 0.01017 0.03358 -0.00675 4 -0.00051 0.00019 -0.00967 0.01819 -0.14924 -0.00582 5 0.00169 -0.00078 -0.00453 0.16458 0.00284 -0.00219 6 -0.00381 -0.10970 0.04117 -0.01553 -0.04226 0.01819 7 -0.29776 0.00870 -0.00363 -0.09324 -0.08306 -0.04852 8 -0.43959 0.01194 0.04178 -0.02126 0.06312 -0.04186 9 -0.03861 -0.10894 -0.06863 0.03187 0.07783 -0.05699 10 -0.00391 0.00068 -0.15597 -0.00933 0.00110 0.01150 11 0.00177 0.00028 0.00043 0.00376 -0.00106 0.16574 12 -0.00539 -0.10972 -0.02756 0.00995 0.02808 -0.01369 7 8 9 10 11 12 P.Frequency 312.56 537.98 774.32 900.47 1262.48 3277.81 1 0.10065 -0.12355 -0.16086 0.09974 0.03664 0.04988 2 -0.02410 -0.10516 0.10743 -0.05084 -0.01881 -0.05427 3 0.05220 -0.03260 -0.09824 -0.21755 -0.08050 0.03588 4 0.02597 0.02366 0.05246 -0.04315 0.00420 -0.00049 5 -0.01705 0.00478 -0.02742 0.01926 -0.00609 0.00007 6 -0.10425 -0.01780 -0.02357 0.02690 0.00559 0.00008 7 0.03621 0.52458 -0.35352 0.10740 -0.38714 -0.56804 8 -0.09142 0.56254 -0.08049 -0.05814 0.19855 0.64563 9 0.03977 0.10820 -0.14468 -0.23915 0.83651 -0.41556 10 -0.06155 0.00362 0.01293 0.00583 -0.00562 -0.00025 11 0.02796 0.01510 -0.00713 -0.00014 0.00682 -0.00005 12 0.08520 0.02587 0.06145 0.05465 -0.00208 -0.00042 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.230 0.203 0.060 2 -0.000 || -0.012 -0.000 0.033 3 -0.000 || -0.044 -0.019 0.029 4 0.000 || -0.057 -0.040 0.027 5 0.000 || -0.015 0.032 0.059 6 0.000 || -0.037 -0.064 -0.045 7 312.558 || 0.004 -0.091 0.026 8 537.985 || 0.378 0.597 0.027 9 774.317 || -0.557 0.032 -0.252 10 900.468 || 0.831 -0.430 -1.809 11 1262.476 || 0.425 -0.219 -0.912 12 3277.811 || -0.028 0.146 -0.047 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.004224 0.097 4.118 1.875 2 -0.000 || 0.000054 0.001 0.053 0.024 3 -0.000 || 0.000135 0.003 0.131 0.060 4 0.000 || 0.000241 0.006 0.235 0.107 5 0.000 || 0.000204 0.005 0.199 0.091 6 0.000 || 0.000325 0.008 0.317 0.144 7 312.558 || 0.000389 0.009 0.379 0.173 8 537.985 || 0.021693 0.500 21.147 9.632 9 774.317 || 0.016222 0.374 15.814 7.203 10 900.468 || 0.179756 4.147 175.235 79.813 11 1262.476 || 0.045969 1.061 44.813 20.411 12 3277.811 || 0.001054 0.024 1.028 0.468 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 460.8s wall: 461.5s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 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 17.000 1.750 3 1.000 1.172 4 17.000 1.750 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.11891760 0.35816485 -0.60163785 2.096 2 1.40169012 -0.69849185 -2.30999000 1.750 3 -2.31943933 1.74302548 -1.48481775 1.172 4 -0.86988205 0.46975153 2.60987482 1.750 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 81, 0 ) 0 2 ( 83, 0 ) 0 3 ( 31, 0 ) 0 4 ( 90, 0 ) 0 number of -cosmo- surface points = 285 molecular surface = 82.572 angstrom**2 molecular volume = 51.309 angstrom**3 G(cav/disp) = 1.273 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 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: 113 number of shells: 47 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 Cl 1.00 88 12.0 590 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 270 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2 Time after variat. SCF: 566.9 Time prior to 1st pass: 566.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253860 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -959.0310044654 -1.08D+03 9.44D-08 5.90D-12 569.5 3.62D-08 1.17D-11 d= 0,ls=0.0,diis 2 -959.0310044654 -8.19D-12 2.94D-08 1.19D-11 572.9 1.30D-08 5.89D-12 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62252684 Stack Space remaining (MW): 62.26 62258108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -959.0337605946 -2.76D-03 5.14D-04 2.73D-04 575.6 4.63D-04 2.46D-04 d= 0,ls=0.0,diis 2 -959.0340765359 -3.16D-04 1.58D-04 3.03D-05 579.1 1.12D-04 2.77D-05 d= 0,ls=0.0,diis 3 -959.0340990488 -2.25D-05 5.19D-05 8.87D-06 582.4 3.67D-05 7.98D-06 d= 0,ls=0.0,diis 4 -959.0341040535 -5.00D-06 1.62D-05 8.23D-07 585.4 1.02D-05 9.30D-07 d= 0,ls=0.0,diis 5 -959.0341046332 -5.80D-07 6.64D-06 1.99D-07 589.2 3.76D-06 1.37D-07 Total DFT energy = -959.034104633221 One electron energy = -1572.692064820575 Coulomb energy = 549.818486281522 Exchange-Corr. energy = -62.200055558724 Nuclear repulsion energy = 125.887211566945 COSMO energy = 0.152317897611 Numeric. integr. density = 40.999999435528 Total iterative time = 22.3s COSMO solvation results ----------------------- gas phase energy = -959.031004465413 sol phase energy = -959.034104633221 (electrostatic) solvation energy = 0.003100167808 ( 1.95 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.027068D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653967 2 Cl s 30 0.411435 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027067D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653967 4 Cl s 77 0.411435 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.066485D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566536 1 C s 2 0.453585 1 C s 10 0.048200 1 C s 6 0.029123 1 C s Vector 4 Occ=1.000000D+00 E=-9.848125D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.614915 2 Cl s 32 0.497663 2 Cl s 31 -0.327041 2 Cl s 30 -0.121796 2 Cl s 80 -0.032863 4 Cl s 79 -0.026568 4 Cl s Vector 5 Occ=1.000000D+00 E=-9.848069D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 9.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.614911 4 Cl s 79 0.497665 4 Cl s 78 -0.327041 4 Cl s 77 -0.121796 4 Cl s 33 0.032812 2 Cl s 32 0.026584 2 Cl s Vector 6 Occ=1.000000D+00 E=-7.572743D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.016421 2 Cl px 38 -0.652417 2 Cl pz 39 0.275525 2 Cl px 37 -0.272081 2 Cl py 41 -0.176855 2 Cl pz 40 -0.073757 2 Cl py 42 0.037908 2 Cl px Vector 7 Occ=1.000000D+00 E=-7.572686D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.216425 4 Cl pz 88 0.329743 4 Cl pz 84 0.171732 4 Cl py 83 0.153658 4 Cl px 87 0.046550 4 Cl py 91 0.045520 4 Cl pz 86 0.041650 4 Cl px Vector 8 Occ=1.000000D+00 E=-7.568276D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.122347 2 Cl py 36 0.461569 2 Cl px 40 0.304138 2 Cl py 38 0.250422 2 Cl pz 39 0.125075 2 Cl px 41 0.067861 2 Cl pz 43 0.040465 2 Cl py Vector 9 Occ=1.000000D+00 E=-7.568219D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.008660 4 Cl py 83 0.682575 4 Cl px 87 0.273329 4 Cl py 85 -0.228296 4 Cl pz 86 0.184966 4 Cl px 88 -0.061867 4 Cl pz 90 0.036274 4 Cl py Vector 10 Occ=1.000000D+00 E=-7.566271D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.022848 2 Cl pz 36 0.536377 2 Cl px 37 -0.448824 2 Cl py 41 0.277143 2 Cl pz 39 0.145331 2 Cl px 40 -0.121609 2 Cl py 44 0.036802 2 Cl pz Vector 11 Occ=1.000000D+00 E=-7.566214D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.022670 4 Cl px 84 -0.698983 4 Cl py 86 0.277094 4 Cl px 87 -0.189391 4 Cl py 89 0.036810 4 Cl px 85 -0.030522 4 Cl pz 90 -0.025139 4 Cl py Vector 12 Occ=1.000000D+00 E=-1.033683D+00 MO Center= -9.4D-02, 3.1D-02, -5.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.392727 2 Cl s 81 0.392256 4 Cl s 6 0.288008 1 C s 33 -0.229101 2 Cl s 80 -0.228819 4 Cl s 35 0.129189 2 Cl s 82 0.129013 4 Cl s 32 -0.118191 2 Cl s 79 -0.118042 4 Cl s 2 -0.103546 1 C s Vector 13 Occ=1.000000D+00 E=-9.544013D-01 MO Center= 3.2D-02, -2.3D-02, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.480486 2 Cl s 81 -0.480835 4 Cl s 33 -0.279381 2 Cl s 80 0.279593 4 Cl s 35 0.178562 2 Cl s 82 -0.178793 4 Cl s 32 -0.144180 2 Cl s 79 0.144285 4 Cl s 9 -0.095516 1 C pz 51 0.084652 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.337179D-01 MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.419479 1 C s 34 -0.272777 2 Cl s 81 -0.272866 4 Cl s 10 0.183157 1 C s 35 -0.177112 2 Cl s 82 -0.177199 4 Cl s 33 0.161881 2 Cl s 80 0.161939 4 Cl s 2 -0.135651 1 C s 94 -0.128080 4 Cl pz Vector 15 Occ=1.000000D+00 E=-5.675366D-01 MO Center= -3.6D-01, 2.2D-01, -2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.222246 2 Cl pz 94 -0.195935 4 Cl pz 68 -0.187746 3 H s 7 0.172665 1 C px 8 -0.168878 1 C py 38 -0.143588 2 Cl pz 67 -0.125989 3 H s 85 0.126213 4 Cl pz 9 0.119421 1 C pz 93 -0.115908 4 Cl py Vector 16 Occ=1.000000D+00 E=-5.380020D-01 MO Center= 1.4D-02, -1.1D-02, 1.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.308556 4 Cl pz 45 0.290298 2 Cl px 9 0.229396 1 C pz 85 0.199574 4 Cl pz 36 -0.185875 2 Cl px 82 -0.149514 4 Cl s 35 0.148674 2 Cl s 91 -0.147473 4 Cl pz 5 0.138024 1 C pz 42 0.137132 2 Cl px Vector 17 Occ=1.000000D+00 E=-4.976554D-01 MO Center= -1.5D-01, -5.0D-03, -7.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.267400 2 Cl py 93 0.229978 4 Cl py 92 0.200641 4 Cl px 8 0.187633 1 C py 37 -0.163770 2 Cl py 7 0.156925 1 C px 84 -0.140962 4 Cl py 49 0.131613 2 Cl py 45 0.128739 2 Cl px 12 0.127967 1 C py Vector 18 Occ=1.000000D+00 E=-4.195453D-01 MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.385021 2 Cl py 93 -0.382181 4 Cl py 49 0.237551 2 Cl py 96 -0.237805 4 Cl py 37 -0.234348 2 Cl py 84 0.232622 4 Cl py 43 0.178205 2 Cl py 90 -0.176947 4 Cl py 92 -0.154126 4 Cl px 45 0.148487 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.076924D-01 MO Center= 2.7D-02, -2.9D-03, 1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.293583 4 Cl px 45 0.241413 2 Cl px 47 0.229609 2 Cl pz 93 -0.214380 4 Cl py 95 0.192152 4 Cl px 46 -0.186325 2 Cl py 83 -0.180415 4 Cl px 50 0.164269 2 Cl pz 36 -0.149772 2 Cl px 38 -0.139632 2 Cl pz Vector 20 Occ=1.000000D+00 E=-3.972769D-01 MO Center= 8.9D-02, -4.2D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.398145 2 Cl pz 92 -0.373631 4 Cl px 50 0.258084 2 Cl pz 95 -0.249527 4 Cl px 38 -0.243784 2 Cl pz 83 0.224099 4 Cl px 44 0.185563 2 Cl pz 89 -0.170058 4 Cl px 93 0.155378 4 Cl py 45 0.133205 2 Cl px Vector 21 Occ=1.000000D+00 E=-2.806955D-01 MO Center= -3.2D-01, 1.7D-02, -1.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.345511 1 C py 8 0.305745 1 C py 93 -0.240584 4 Cl py 46 -0.227890 2 Cl py 11 0.223279 1 C px 96 -0.210612 4 Cl py 49 -0.205260 2 Cl py 4 0.201210 1 C py 7 0.198082 1 C px 45 -0.176787 2 Cl px Vector 22 Occ=0.000000D+00 E= 6.479063D-03 MO Center= -1.6D+00, 1.4D+00, -1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.684606 3 H s 16 -1.148249 1 C py 15 1.089713 1 C px 51 -0.952658 2 Cl s 98 -0.949870 4 Cl s 14 -0.933388 1 C s 17 0.774477 1 C pz 10 -0.507434 1 C s 54 -0.357039 2 Cl pz 101 0.341379 4 Cl pz Vector 23 Occ=0.000000D+00 E= 2.034144D-02 MO Center= 3.6D-01, -1.7D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.295048 1 C s 51 -3.603913 2 Cl s 98 -3.547066 4 Cl s 15 1.734886 1 C px 101 1.670324 4 Cl pz 52 1.177799 2 Cl px 54 -1.125020 2 Cl pz 17 0.928582 1 C pz 16 -0.637361 1 C py 53 -0.525495 2 Cl py Vector 24 Occ=0.000000D+00 E= 3.578220D-02 MO Center= 9.9D-02, -5.0D-02, 8.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -4.251219 4 Cl s 51 4.193592 2 Cl s 17 3.077061 1 C pz 101 2.060943 4 Cl pz 52 -1.670817 2 Cl px 15 -1.401763 1 C px 54 0.974392 2 Cl pz 16 0.721793 1 C py 53 0.696532 2 Cl py 35 -0.444531 2 Cl s Vector 25 Occ=0.000000D+00 E= 5.282078D-02 MO Center= 7.6D-02, -4.5D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.477367 1 C s 10 -2.444217 1 C s 70 -1.950688 3 H s 51 -1.274622 2 Cl s 98 -1.272238 4 Cl s 101 0.754857 4 Cl pz 52 0.718350 2 Cl px 53 -0.554112 2 Cl py 97 -0.528951 4 Cl pz 48 -0.466154 2 Cl px Vector 26 Occ=0.000000D+00 E= 6.268331D-02 MO Center= -3.7D-02, 3.5D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.539269 1 C s 51 -1.204049 2 Cl s 98 -1.188624 4 Cl s 15 0.772232 1 C px 52 0.631177 2 Cl px 100 0.459560 4 Cl py 99 0.414130 4 Cl px 101 0.373592 4 Cl pz 53 0.350139 2 Cl py 48 -0.323181 2 Cl px Vector 27 Occ=0.000000D+00 E= 8.419973D-02 MO Center= -4.6D-01, 1.6D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.051229 1 C pz 51 1.034245 2 Cl s 98 -1.010539 4 Cl s 99 -0.760252 4 Cl px 52 0.661246 2 Cl px 54 0.515623 2 Cl pz 15 -0.497952 1 C px 95 0.362336 4 Cl px 50 -0.323785 2 Cl pz 100 0.321468 4 Cl py Vector 28 Occ=0.000000D+00 E= 9.175404D-02 MO Center= -1.9D-02, -5.3D-02, 8.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.318432 1 C s 51 -5.056491 2 Cl s 98 -5.068845 4 Cl s 15 3.587774 1 C px 17 1.988472 1 C pz 54 -1.570336 2 Cl pz 10 -1.518835 1 C s 16 -1.376085 1 C py 99 -1.233126 4 Cl px 101 0.793805 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.582695D-02 MO Center= 1.3D-01, -9.3D-02, 7.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.342696 2 Cl py 100 -1.331067 4 Cl py 49 -0.567485 2 Cl py 52 0.564735 2 Cl px 99 -0.566600 4 Cl px 96 0.553560 4 Cl py 95 0.223801 4 Cl px 48 -0.201427 2 Cl px 51 -0.118069 2 Cl s 98 0.099600 4 Cl s Vector 30 Occ=0.000000D+00 E= 1.015858D-01 MO Center= -1.5D-01, 5.1D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.402944 2 Cl s 98 2.383192 4 Cl s 70 -2.366339 3 H s 15 -2.042622 1 C px 10 -1.637653 1 C s 14 -1.292845 1 C s 100 1.158476 4 Cl py 53 1.034491 2 Cl py 17 -0.794641 1 C pz 50 0.688253 2 Cl pz Vector 31 Occ=0.000000D+00 E= 1.101243D-01 MO Center= -6.6D-01, -6.9D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.985127 1 C py 14 1.890461 1 C s 51 -1.392113 2 Cl s 98 -1.319352 4 Cl s 53 1.184699 2 Cl py 100 0.975721 4 Cl py 99 0.834202 4 Cl px 10 0.668705 1 C s 97 0.666129 4 Cl pz 50 -0.586954 2 Cl pz Vector 32 Occ=0.000000D+00 E= 1.138776D-01 MO Center= -5.2D-01, 1.9D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.337842 1 C pz 98 -3.065587 4 Cl s 51 3.015821 2 Cl s 15 -1.535985 1 C px 54 -1.257033 2 Cl pz 99 1.163897 4 Cl px 97 0.891654 4 Cl pz 16 0.769644 1 C py 48 -0.637839 2 Cl px 13 0.616813 1 C pz Vector 33 Occ=0.000000D+00 E= 1.371229D-01 MO Center= 5.4D-01, -1.9D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.028410 1 C pz 51 1.950054 2 Cl s 98 -1.909584 4 Cl s 99 1.756039 4 Cl px 15 -1.411118 1 C px 52 -1.368799 2 Cl px 54 -1.265396 2 Cl pz 13 -0.937690 1 C pz 48 0.837008 2 Cl px 16 0.729495 1 C py Vector 34 Occ=0.000000D+00 E= 1.464986D-01 MO Center= -1.0D+00, 8.0D-01, -6.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 7.173115 3 H s 51 -5.533932 2 Cl s 98 -5.537525 4 Cl s 16 -4.475655 1 C py 15 4.195347 1 C px 17 3.005931 1 C pz 35 1.692640 2 Cl s 82 1.694162 4 Cl s 101 1.613451 4 Cl pz 54 -1.568152 2 Cl pz Vector 35 Occ=0.000000D+00 E= 1.558071D-01 MO Center= -2.0D-01, 1.9D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 24.090729 1 C s 51 -10.379087 2 Cl s 98 -10.368325 4 Cl s 70 -4.053126 3 H s 101 3.758967 4 Cl pz 52 2.856219 2 Cl px 35 2.259688 2 Cl s 82 2.256730 4 Cl s 54 -1.834105 2 Cl pz 15 1.708285 1 C px Vector 36 Occ=0.000000D+00 E= 1.895439D-01 MO Center= -3.4D-01, 1.1D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.661484 2 Cl s 98 -13.667663 4 Cl s 17 7.862724 1 C pz 101 4.254036 4 Cl pz 52 -3.840094 2 Cl px 15 -3.631451 1 C px 35 -3.365992 2 Cl s 82 3.367131 4 Cl s 16 1.868642 1 C py 53 1.546536 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.036983D-01 MO Center= -9.3D-01, 6.3D-01, -5.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.557615 3 H s 10 -2.940681 1 C s 16 -2.953565 1 C py 70 2.029509 3 H s 15 1.983998 1 C px 98 -1.988748 4 Cl s 51 -1.978273 2 Cl s 17 1.621591 1 C pz 12 -1.013728 1 C py 11 0.970072 1 C px Vector 38 Occ=0.000000D+00 E= 3.773941D-01 MO Center= 2.7D-02, -9.0D-03, 1.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.802995 1 C s 14 3.673844 1 C s 69 -2.007901 3 H s 51 -1.871215 2 Cl s 98 -1.869529 4 Cl s 35 1.812095 2 Cl s 82 1.804857 4 Cl s 6 -1.579439 1 C s 101 1.217316 4 Cl pz 52 1.084264 2 Cl px Vector 39 Occ=0.000000D+00 E= 3.990987D-01 MO Center= -6.5D-02, 1.6D-01, -7.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.846616 2 Cl s 82 -1.838087 4 Cl s 101 -1.230278 4 Cl pz 97 1.204579 4 Cl pz 54 -1.130192 2 Cl pz 48 -0.904945 2 Cl px 51 -0.894758 2 Cl s 98 0.894446 4 Cl s 50 0.848451 2 Cl pz 52 0.707013 2 Cl px Vector 40 Occ=0.000000D+00 E= 4.099769D-01 MO Center= -2.4D-02, -1.3D-01, 8.9D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.722422 2 Cl s 82 -0.694958 4 Cl s 49 0.637068 2 Cl py 54 -0.578154 2 Cl pz 97 0.572445 4 Cl pz 101 -0.554588 4 Cl pz 112 -0.515992 4 Cl dyz 53 -0.491646 2 Cl py 62 0.475249 2 Cl dxy 50 0.472171 2 Cl pz Vector 41 Occ=0.000000D+00 E= 4.125633D-01 MO Center= -1.5D-01, -1.8D-01, -2.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.434586 1 C s 14 -6.876835 1 C s 6 -3.638367 1 C s 24 -2.065873 1 C dxx 70 1.919143 3 H s 27 -1.885336 1 C dyy 29 -1.872332 1 C dzz 98 1.541797 4 Cl s 51 1.509650 2 Cl s 97 1.479054 4 Cl pz Vector 42 Occ=0.000000D+00 E= 4.454817D-01 MO Center= 5.5D-02, -2.1D-02, 3.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.017002 2 Cl s 82 2.017289 4 Cl s 51 -1.956151 2 Cl s 98 -1.963023 4 Cl s 16 -1.817444 1 C py 69 1.672037 3 H s 15 1.568590 1 C px 70 1.554196 3 H s 96 -1.272033 4 Cl py 100 1.174849 4 Cl py Vector 43 Occ=0.000000D+00 E= 4.518227D-01 MO Center= 5.4D-01, 9.2D-02, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.062957 2 Cl s 98 -2.064490 4 Cl s 14 1.933618 1 C s 35 1.606297 2 Cl s 82 1.608685 4 Cl s 10 1.398843 1 C s 95 1.373047 4 Cl px 15 1.268105 1 C px 48 1.045378 2 Cl px 54 -0.922245 2 Cl pz Vector 44 Occ=0.000000D+00 E= 4.536171D-01 MO Center= -5.1D-03, -4.3D-02, -1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.159912 1 C s 82 -1.583027 4 Cl s 35 -1.563148 2 Cl s 97 1.514251 4 Cl pz 14 -1.411061 1 C s 70 1.218627 3 H s 48 0.967564 2 Cl px 50 -0.941938 2 Cl pz 15 0.841867 1 C px 49 -0.814583 2 Cl py Vector 45 Occ=0.000000D+00 E= 4.595086D-01 MO Center= -2.0D-01, 1.3D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.253349 2 Cl s 98 -2.163441 4 Cl s 50 1.438544 2 Cl pz 13 1.300725 1 C pz 97 1.148747 4 Cl pz 17 1.030932 1 C pz 95 -0.809673 4 Cl px 99 0.723137 4 Cl px 52 -0.646574 2 Cl px 11 -0.592365 1 C px Vector 46 Occ=0.000000D+00 E= 4.621804D-01 MO Center= -1.0D-01, 1.2D-01, -7.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.977535 1 C s 70 -3.151433 3 H s 69 -2.756633 3 H s 98 -1.930667 4 Cl s 16 1.875989 1 C py 51 -1.850587 2 Cl s 48 0.866505 2 Cl px 97 0.862464 4 Cl pz 17 -0.758506 1 C pz 15 -0.737801 1 C px Vector 47 Occ=0.000000D+00 E= 4.725037D-01 MO Center= 4.7D-01, -2.7D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.707978 1 C pz 48 -1.541213 2 Cl px 97 1.485099 4 Cl pz 49 1.169289 2 Cl py 95 0.944650 4 Cl px 96 -0.867784 4 Cl py 11 -0.784071 1 C px 99 -0.763390 4 Cl px 100 0.689972 4 Cl py 52 0.653576 2 Cl px Vector 48 Occ=0.000000D+00 E= 4.810300D-01 MO Center= 1.5D-01, -1.3D-02, 7.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.209810 2 Cl px 95 -1.028036 4 Cl px 96 -0.864750 4 Cl py 49 0.770805 2 Cl py 99 0.766893 4 Cl px 52 -0.708574 2 Cl px 53 -0.598038 2 Cl py 65 -0.588507 2 Cl dyz 13 -0.568407 1 C pz 100 0.569336 4 Cl py Vector 49 Occ=0.000000D+00 E= 5.068178D-01 MO Center= -3.5D-01, 6.5D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.123497 1 C s 51 -3.699020 2 Cl s 98 -3.697058 4 Cl s 14 3.075261 1 C s 70 2.140922 3 H s 15 2.032954 1 C px 35 1.994546 2 Cl s 82 1.987857 4 Cl s 6 -1.557834 1 C s 17 1.171524 1 C pz Vector 50 Occ=0.000000D+00 E= 5.131370D-01 MO Center= -2.3D-01, -3.8D-02, -9.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.248757 1 C py 51 1.090001 2 Cl s 98 1.081674 4 Cl s 70 -0.832696 3 H s 12 -0.808972 1 C py 11 -0.605576 1 C px 14 -0.592060 1 C s 68 0.539619 3 H s 69 -0.540314 3 H s 61 0.475779 2 Cl dxx Vector 51 Occ=0.000000D+00 E= 5.284031D-01 MO Center= 7.2D-02, 4.0D-02, 2.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.578874 2 Cl s 98 -5.579182 4 Cl s 35 -2.997671 2 Cl s 82 2.990000 4 Cl s 17 2.456879 1 C pz 101 1.480864 4 Cl pz 13 1.384545 1 C pz 34 1.242435 2 Cl s 81 -1.240421 4 Cl s 52 -1.233111 2 Cl px Vector 52 Occ=0.000000D+00 E= 5.335484D-01 MO Center= 1.4D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.437129 2 Cl s 98 -1.434905 4 Cl s 49 0.971365 2 Cl py 96 -0.891802 4 Cl py 65 0.789061 2 Cl dyz 35 -0.777639 2 Cl s 82 0.772161 4 Cl s 17 0.641238 1 C pz 52 -0.551694 2 Cl px 100 0.517098 4 Cl py Vector 53 Occ=0.000000D+00 E= 5.617554D-01 MO Center= -1.1D+00, 4.3D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.924781 1 C s 14 -7.269629 1 C s 35 -3.990706 2 Cl s 82 -3.990692 4 Cl s 69 -3.824163 3 H s 51 3.802804 2 Cl s 98 3.806707 4 Cl s 6 -2.412603 1 C s 11 -1.818024 1 C px 29 -1.507447 1 C dzz Vector 54 Occ=0.000000D+00 E= 5.767579D-01 MO Center= -8.0D-01, 5.0D-01, -4.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.611789 1 C s 69 -2.719175 3 H s 12 1.818128 1 C py 14 1.328154 1 C s 35 0.903581 2 Cl s 82 0.903172 4 Cl s 6 -0.798706 1 C s 51 -0.723944 2 Cl s 98 -0.723917 4 Cl s 15 -0.605523 1 C px Vector 55 Occ=0.000000D+00 E= 6.324705D-01 MO Center= -2.0D-01, 1.9D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.843987 1 C s 35 8.749521 2 Cl s 82 8.767139 4 Cl s 10 -6.591159 1 C s 51 -5.711668 2 Cl s 98 -5.725429 4 Cl s 34 -2.953717 2 Cl s 81 -2.959901 4 Cl s 6 2.230307 1 C s 11 -2.113763 1 C px Vector 56 Occ=0.000000D+00 E= 6.420830D-01 MO Center= -3.2D-03, -6.3D-03, -8.2D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.968456 2 Cl s 82 -8.954903 4 Cl s 51 -6.556709 2 Cl s 98 6.549100 4 Cl s 17 -3.373491 1 C pz 34 -3.155010 2 Cl s 81 3.150407 4 Cl s 101 -2.195767 4 Cl pz 13 2.167007 1 C pz 61 -1.879454 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.198758D-01 MO Center= -2.5D-01, 1.6D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.915220 2 Cl s 82 -3.915903 4 Cl s 51 -3.239771 2 Cl s 98 3.240257 4 Cl s 17 -2.313210 1 C pz 13 2.144487 1 C pz 52 1.194630 2 Cl px 34 -1.162474 2 Cl s 81 1.162852 4 Cl s 95 1.120090 4 Cl px Vector 58 Occ=0.000000D+00 E= 7.924970D-01 MO Center= -3.5D-01, 1.6D-01, -2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.244639 1 C py 68 -1.975474 3 H s 70 1.497508 3 H s 10 1.478181 1 C s 16 -1.434177 1 C py 14 -1.113600 1 C s 35 1.033793 2 Cl s 82 1.032199 4 Cl s 112 0.974966 4 Cl dyz 13 -0.867144 1 C pz Vector 59 Occ=0.000000D+00 E= 8.260217D-01 MO Center= -6.3D-02, -7.5D-03, -3.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.016361 2 Cl s 82 2.002530 4 Cl s 14 1.899988 1 C s 6 -1.675203 1 C s 68 1.497105 3 H s 10 1.271721 1 C s 11 1.128564 1 C px 27 -1.080678 1 C dyy 34 -0.926155 2 Cl s 24 -0.919484 1 C dxx Vector 60 Occ=0.000000D+00 E= 8.839360D-01 MO Center= -1.1D-01, 3.2D-02, -5.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.587959 2 Cl s 82 -4.583476 4 Cl s 34 -1.894402 2 Cl s 81 1.893585 4 Cl s 51 -1.645907 2 Cl s 98 1.645239 4 Cl s 111 1.444919 4 Cl dyy 64 -1.332692 2 Cl dyy 97 1.326608 4 Cl pz 108 1.325448 4 Cl dxx Vector 61 Occ=0.000000D+00 E= 9.355514D-01 MO Center= -4.2D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.997441 1 C s 35 -4.710602 2 Cl s 82 -4.730926 4 Cl s 11 2.696243 1 C px 14 -2.094953 1 C s 81 1.435267 4 Cl s 34 1.428090 2 Cl s 98 1.382028 4 Cl s 51 1.374570 2 Cl s 13 1.299110 1 C pz Vector 62 Occ=0.000000D+00 E= 9.552903D-01 MO Center= -6.2D-01, 1.6D-01, -3.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.741519 2 Cl s 82 -3.729213 4 Cl s 13 1.900645 1 C pz 34 -1.231202 2 Cl s 81 1.227581 4 Cl s 51 -1.136216 2 Cl s 98 1.132501 4 Cl s 28 -1.008708 1 C dyz 48 -1.010605 2 Cl px 64 -0.997437 2 Cl dyy Vector 63 Occ=0.000000D+00 E= 1.065025D+00 MO Center= -4.9D-01, 1.9D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.736953 1 C s 35 -4.166367 2 Cl s 82 -4.167938 4 Cl s 14 -3.646619 1 C s 25 -2.134332 1 C dxy 68 -1.998587 3 H s 6 -1.437546 1 C s 34 1.340848 2 Cl s 81 1.341435 4 Cl s 97 1.169349 4 Cl pz Vector 64 Occ=0.000000D+00 E= 1.163095D+00 MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.994787 1 C s 35 -4.676911 2 Cl s 82 -4.664766 4 Cl s 14 -3.861763 1 C s 27 -2.885242 1 C dyy 6 -2.200055 1 C s 11 1.893671 1 C px 51 1.866562 2 Cl s 98 1.864552 4 Cl s 12 -1.366930 1 C py Vector 65 Occ=0.000000D+00 E= 1.203197D+00 MO Center= -5.0D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.118453 2 Cl s 82 -5.133708 4 Cl s 13 4.263148 1 C pz 11 -1.965118 1 C px 26 1.715050 1 C dxz 97 1.640916 4 Cl pz 48 -1.404527 2 Cl px 34 -1.320281 2 Cl s 81 1.324156 4 Cl s 98 1.059390 4 Cl s Vector 66 Occ=0.000000D+00 E= 1.249203D+00 MO Center= -3.7D-01, 7.9D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.915195 1 C s 26 -2.553147 1 C dxz 68 2.194879 3 H s 24 -2.139416 1 C dxx 35 -1.950605 2 Cl s 82 -1.951893 4 Cl s 6 -1.906322 1 C s 27 -1.852989 1 C dyy 69 -1.490479 3 H s 28 1.381740 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.340874D+00 MO Center= -7.4D-01, 3.4D-01, -4.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.011713 1 C dyz 26 -1.774319 1 C dxz 29 -1.775470 1 C dzz 25 -1.741187 1 C dxy 76 -1.309529 3 H pz 24 1.200199 1 C dxx 63 1.119974 2 Cl dxz 113 1.118852 4 Cl dzz 94 -1.010570 4 Cl pz 13 -0.796578 1 C pz Vector 68 Occ=0.000000D+00 E= 1.407325D+00 MO Center= -6.7D-01, 1.5D-01, -3.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.950523 1 C s 6 -4.213567 1 C s 68 3.906621 3 H s 29 -3.780726 1 C dzz 24 -3.471289 1 C dxx 27 -3.327921 1 C dyy 25 1.966210 1 C dxy 75 -1.818896 3 H py 35 1.697170 2 Cl s 82 1.695535 4 Cl s Vector 69 Occ=0.000000D+00 E= 1.491975D+00 MO Center= -1.1D+00, 7.2D-01, -6.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.821574 1 C s 68 -3.098517 3 H s 69 -2.720966 3 H s 14 -2.540048 1 C s 29 -2.506762 1 C dzz 24 -1.801089 1 C dxx 11 -1.540161 1 C px 12 1.533785 1 C py 75 1.487042 3 H py 27 -1.413557 1 C dyy Vector 70 Occ=0.000000D+00 E= 1.752735D+00 MO Center= 1.7D-01, -7.7D-02, 8.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.499446 2 Cl s 82 -11.429024 4 Cl s 51 -5.108668 2 Cl s 98 5.081148 4 Cl s 61 -3.601509 2 Cl dxx 64 -3.590197 2 Cl dyy 111 3.556339 4 Cl dyy 113 3.568178 4 Cl dzz 66 -3.537527 2 Cl dzz 108 3.538756 4 Cl dxx Vector 71 Occ=0.000000D+00 E= 1.773319D+00 MO Center= 1.2D-01, -6.2D-02, 8.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 11.191375 4 Cl s 35 11.120714 2 Cl s 14 7.113994 1 C s 10 -5.629602 1 C s 98 -4.431313 4 Cl s 51 -4.399756 2 Cl s 113 -3.673032 4 Cl dzz 61 -3.549827 2 Cl dxx 66 -3.537998 2 Cl dzz 108 -3.463155 4 Cl dxx Vector 72 Occ=0.000000D+00 E= 2.246431D+00 MO Center= 6.5D-02, -4.3D-02, 3.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.303474 2 Cl py 93 -1.263099 4 Cl py 43 1.231162 2 Cl py 90 1.190009 4 Cl py 49 0.722359 2 Cl py 96 0.713189 4 Cl py 92 -0.629068 4 Cl px 14 -0.603959 1 C s 89 0.596647 4 Cl px 45 -0.558899 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.263932D+00 MO Center= 1.5D-01, -7.1D-02, 9.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.416008 4 Cl px 89 1.319111 4 Cl px 47 1.009786 2 Cl pz 95 0.910776 4 Cl px 44 -0.896685 2 Cl pz 42 -0.844610 2 Cl px 45 0.846301 2 Cl px 46 0.684778 2 Cl py 48 -0.643572 2 Cl px 43 -0.606680 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.300827D+00 MO Center= 2.3D-01, -4.5D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.423278 4 Cl py 90 -1.276673 4 Cl py 46 -1.108568 2 Cl py 43 1.032815 2 Cl py 47 0.998846 2 Cl pz 44 -0.840586 2 Cl pz 96 -0.818448 4 Cl py 49 0.671246 2 Cl py 50 -0.544199 2 Cl pz 84 0.497854 4 Cl py Vector 75 Occ=0.000000D+00 E= 2.315964D+00 MO Center= 1.3D-01, -4.2D-02, 7.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.230360 4 Cl px 89 -1.114944 4 Cl px 47 1.083066 2 Cl pz 44 -1.027786 2 Cl pz 68 0.845480 3 H s 45 0.764548 2 Cl px 95 -0.687427 4 Cl px 50 -0.666032 2 Cl pz 42 -0.636251 2 Cl px 93 -0.626335 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.364175D+00 MO Center= 1.3D-01, -8.3D-02, 7.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.202733 4 Cl pz 45 -1.026565 2 Cl px 91 -1.006241 4 Cl pz 42 0.866396 2 Cl px 57 -0.621604 2 Cl dxz 97 -0.607847 4 Cl pz 46 0.603770 2 Cl py 13 0.568456 1 C pz 43 -0.513128 2 Cl py 48 0.492722 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.375411D+00 MO Center= 9.5D-02, -2.4D-02, 4.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.755231 1 C s 68 1.252175 3 H s 103 0.918944 4 Cl dxy 45 0.720074 2 Cl px 56 0.674674 2 Cl dxy 94 0.662806 4 Cl pz 42 -0.603810 2 Cl px 109 -0.595844 4 Cl dxy 69 -0.580411 3 H s 91 -0.559016 4 Cl pz Vector 78 Occ=0.000000D+00 E= 2.388061D+00 MO Center= 1.9D-01, -9.8D-02, 1.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.911625 2 Cl dyz 65 -0.613750 2 Cl dyz 105 -0.613481 4 Cl dyy 103 0.595052 4 Cl dxy 102 0.536281 4 Cl dxx 68 0.476888 3 H s 111 0.435600 4 Cl dyy 57 0.427725 2 Cl dxz 58 -0.428057 2 Cl dyy 109 -0.391791 4 Cl dxy Vector 79 Occ=0.000000D+00 E= 2.392489D+00 MO Center= 6.9D-02, -3.1D-02, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.151025 2 Cl dyz 103 -0.958688 4 Cl dxy 65 -0.730371 2 Cl dyz 109 0.623411 4 Cl dxy 105 0.430415 4 Cl dyy 46 0.411943 2 Cl py 93 -0.400828 4 Cl py 102 -0.398934 4 Cl dxx 56 0.389890 2 Cl dxy 57 0.378781 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.405622D+00 MO Center= 1.1D-01, -6.1D-02, 6.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.876934 4 Cl pz 51 0.847053 2 Cl s 98 -0.845553 4 Cl s 17 0.737485 1 C pz 103 -0.690113 4 Cl dxy 47 -0.686493 2 Cl pz 91 0.625152 4 Cl pz 57 -0.585837 2 Cl dxz 45 0.576618 2 Cl px 56 0.555337 2 Cl dxy Vector 81 Occ=0.000000D+00 E= 2.456031D+00 MO Center= -3.3D-02, 1.0D-01, -3.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.397715 1 C s 68 -0.961982 3 H s 35 -0.945404 2 Cl s 82 -0.943819 4 Cl s 94 -0.903954 4 Cl pz 57 -0.891117 2 Cl dxz 70 0.727516 3 H s 45 -0.710105 2 Cl px 91 0.682251 4 Cl pz 69 0.655252 3 H s Vector 82 Occ=0.000000D+00 E= 2.487702D+00 MO Center= 1.2D-01, -6.8D-02, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.147036 4 Cl dyz 112 -1.035948 4 Cl dyz 56 -0.879368 2 Cl dxy 62 0.767224 2 Cl dxy 28 -0.720884 1 C dyz 104 0.616387 4 Cl dxz 110 -0.505728 4 Cl dxz 59 0.479643 2 Cl dyz 55 -0.470072 2 Cl dxx 61 0.458715 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.525621D+00 MO Center= 9.6D-02, -2.8D-02, 5.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.001367 4 Cl dyz 104 0.906735 4 Cl dxz 112 -0.861817 4 Cl dyz 110 -0.853365 4 Cl dxz 59 -0.800516 2 Cl dyz 65 0.686474 2 Cl dyz 10 -0.599815 1 C s 12 -0.569825 1 C py 55 0.550585 2 Cl dxx 61 -0.535074 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.544002D+00 MO Center= 6.8D-02, -3.3D-02, 4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.733406 3 H s 10 1.651440 1 C s 35 -1.629026 2 Cl s 82 -1.626869 4 Cl s 66 0.904544 2 Cl dzz 56 -0.790853 2 Cl dxy 6 -0.704684 1 C s 69 -0.691467 3 H s 108 0.693412 4 Cl dxx 62 0.687900 2 Cl dxy Vector 85 Occ=0.000000D+00 E= 2.568971D+00 MO Center= 1.4D-01, -3.9D-02, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.030418 4 Cl dxz 110 -0.862724 4 Cl dxz 35 -0.705564 2 Cl s 82 0.704477 4 Cl s 63 0.700445 2 Cl dxz 57 -0.680434 2 Cl dxz 60 0.679052 2 Cl dzz 106 -0.659818 4 Cl dyz 112 0.623554 4 Cl dyz 64 0.555770 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.719214D+00 MO Center= -4.9D-01, 2.5D-01, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.740088 1 C s 68 -1.208502 3 H s 14 -1.192184 1 C s 8 -0.993617 1 C py 12 0.996707 1 C py 7 -0.926803 1 C px 4 0.870592 1 C py 35 -0.786103 2 Cl s 82 -0.774466 4 Cl s 3 0.717595 1 C px Vector 87 Occ=0.000000D+00 E= 2.732538D+00 MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.758620 2 Cl s 82 -4.756188 4 Cl s 13 2.376067 1 C pz 111 1.275848 4 Cl dyy 34 -1.219162 2 Cl s 81 1.218427 4 Cl s 108 1.206279 4 Cl dxx 94 1.161346 4 Cl pz 11 -1.098538 1 C px 64 -1.074292 2 Cl dyy Vector 88 Occ=0.000000D+00 E= 2.760718D+00 MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.114256 3 H s 35 -2.777006 2 Cl s 82 -2.784675 4 Cl s 10 2.224488 1 C s 11 1.696228 1 C px 12 -1.254071 1 C py 6 -1.121989 1 C s 13 1.083324 1 C pz 67 -1.042203 3 H s 63 0.948103 2 Cl dxz Vector 89 Occ=0.000000D+00 E= 2.995049D+00 MO Center= -4.3D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.577761 2 Cl s 82 -2.578991 4 Cl s 68 -2.559891 3 H s 10 2.537358 1 C s 94 1.994492 4 Cl pz 29 1.867844 1 C dzz 45 1.561071 2 Cl px 6 1.432951 1 C s 14 -1.311702 1 C s 91 -1.023712 4 Cl pz Vector 90 Occ=0.000000D+00 E= 3.189820D+00 MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.824573 1 C s 68 -2.642976 3 H s 35 -1.651939 2 Cl s 82 -1.651933 4 Cl s 14 -1.635927 1 C s 25 -1.554099 1 C dxy 19 1.281592 1 C dxy 26 0.922130 1 C dxz 28 -0.865314 1 C dyz 7 -0.759328 1 C px Vector 91 Occ=0.000000D+00 E= 3.256245D+00 MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.502793 3 H s 6 -1.208321 1 C s 27 -1.179850 1 C dyy 11 1.087070 1 C px 29 -0.873404 1 C dzz 25 0.832928 1 C dxy 20 -0.792064 1 C dxz 18 -0.749773 1 C dxx 35 -0.737642 2 Cl s 82 -0.739518 4 Cl s Vector 92 Occ=0.000000D+00 E= 3.257768D+00 MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.611405 1 C pz 94 1.336824 4 Cl pz 28 -1.153106 1 C dyz 45 -1.057420 2 Cl px 22 1.026939 1 C dyz 113 -0.933084 4 Cl dzz 25 0.927798 1 C dxy 5 -0.919521 1 C pz 29 0.915640 1 C dzz 26 0.844679 1 C dxz Vector 93 Occ=0.000000D+00 E= 3.288072D+00 MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.336684 1 C dxz 9 1.159949 1 C pz 35 1.155067 2 Cl s 82 -1.155240 4 Cl s 22 -1.107186 1 C dyz 13 1.081309 1 C pz 94 1.008064 4 Cl pz 20 -0.930797 1 C dxz 45 -0.781907 2 Cl px 24 -0.750192 1 C dxx Vector 94 Occ=0.000000D+00 E= 3.442467D+00 MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.703708 3 H s 10 2.695097 1 C s 6 -2.588998 1 C s 27 -1.902647 1 C dyy 24 -1.636233 1 C dxx 26 -1.590528 1 C dxz 8 -1.524988 1 C py 28 1.295943 1 C dyz 35 -1.295447 2 Cl s 82 -1.294355 4 Cl s Vector 95 Occ=0.000000D+00 E= 3.462849D+00 MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.524092 2 Cl s 82 -1.523039 4 Cl s 113 0.928492 4 Cl dzz 20 -0.916572 1 C dxz 9 -0.910622 1 C pz 34 0.909794 2 Cl s 81 -0.907453 4 Cl s 23 -0.766259 1 C dzz 61 -0.769618 2 Cl dxx 51 -0.762030 2 Cl s Vector 96 Occ=0.000000D+00 E= 3.469846D+00 MO Center= -5.9D-01, 2.8D-01, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.767653 1 C px 68 1.712469 3 H s 8 -1.480274 1 C py 9 1.170257 1 C pz 94 1.164174 4 Cl pz 113 -1.089581 4 Cl dzz 69 1.082693 3 H s 75 -0.904967 3 H py 45 0.846812 2 Cl px 3 -0.811521 1 C px Vector 97 Occ=0.000000D+00 E= 3.926708D+00 MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.851194 3 H px 72 0.816470 3 H py 74 -0.699171 3 H px 75 -0.674638 3 H py 14 0.623701 1 C s 10 0.539172 1 C s 24 -0.399127 1 C dxx 51 -0.360846 2 Cl s 98 -0.361182 4 Cl s 11 0.356301 1 C px Vector 98 Occ=0.000000D+00 E= 3.993832D+00 MO Center= -1.1D+00, 8.1D-01, -7.2D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.147604 1 C pz 34 -1.114280 2 Cl s 81 1.113919 4 Cl s 73 1.076342 3 H pz 76 -1.054377 3 H pz 28 0.640146 1 C dyz 11 -0.530035 1 C px 22 -0.508944 1 C dyz 71 -0.497533 3 H px 74 0.487360 3 H px Vector 99 Occ=0.000000D+00 E= 4.482953D+00 MO Center= 3.1D-02, 1.3D-02, 9.7D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.421618 2 Cl s 82 7.414596 4 Cl s 34 4.745139 2 Cl s 81 4.741201 4 Cl s 14 3.681755 1 C s 113 -3.092758 4 Cl dzz 61 -3.007032 2 Cl dxx 66 -3.003494 2 Cl dzz 108 -2.915621 4 Cl dxx 64 -2.899236 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.566959D+00 MO Center= 1.0D-01, -3.9D-02, 5.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.214512 2 Cl s 82 -8.220377 4 Cl s 34 4.711447 2 Cl s 81 -4.715264 4 Cl s 108 3.104466 4 Cl dxx 111 3.112031 4 Cl dyy 64 -3.083017 2 Cl dyy 66 -3.035888 2 Cl dzz 61 -2.970318 2 Cl dxx 51 -2.868123 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.707877D+00 MO Center= -9.0D-01, 6.0D-01, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.403263 2 Cl s 82 2.404491 4 Cl s 10 -1.853404 1 C s 34 1.550557 2 Cl s 81 1.551252 4 Cl s 69 1.191065 3 H s 19 -0.935298 1 C dxy 111 -0.928276 4 Cl dyy 64 -0.901046 2 Cl dyy 108 -0.901404 4 Cl dxx Vector 102 Occ=0.000000D+00 E= 8.577802D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.677801 1 C s 10 6.601319 1 C s 18 -3.213691 1 C dxx 21 -3.208115 1 C dyy 23 -3.218437 1 C dzz 24 -2.501532 1 C dxx 27 -2.503624 1 C dyy 29 -2.509041 1 C dzz 2 -1.857775 1 C s 14 -1.633567 1 C s Vector 103 Occ=0.000000D+00 E= 1.433394D+01 MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.409755 2 Cl s 81 3.402730 4 Cl s 35 3.352038 2 Cl s 82 3.344740 4 Cl s 32 -2.231705 2 Cl s 79 -2.227090 4 Cl s 55 -1.807075 2 Cl dxx 58 -1.806424 2 Cl dyy 60 -1.805632 2 Cl dzz 102 -1.801264 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.436736D+01 MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.528999 2 Cl s 82 -3.535929 4 Cl s 34 3.391328 2 Cl s 81 -3.398374 4 Cl s 32 -2.228686 2 Cl s 79 2.233297 4 Cl s 55 -1.821856 2 Cl dxx 107 1.829213 4 Cl dzz 58 -1.816833 2 Cl dyy 60 -1.818460 2 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.588621D+01 MO Center= 1.5D-01, -6.3D-02, 8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.252522 2 Cl py 37 2.229178 2 Cl py 87 2.221341 4 Cl py 84 2.198313 4 Cl py 43 -1.580271 2 Cl py 90 -1.558293 4 Cl py 86 0.974770 4 Cl px 83 0.964692 4 Cl px 39 0.922845 2 Cl px 36 0.913296 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591246D+01 MO Center= 1.4D-01, -6.2D-02, 8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.323923 4 Cl px 83 2.300294 4 Cl px 89 -1.633077 4 Cl px 39 -1.533288 2 Cl px 41 -1.530403 2 Cl pz 36 -1.517787 2 Cl px 38 -1.514745 2 Cl pz 40 -1.107159 2 Cl py 37 -1.095974 2 Cl py 42 1.077733 2 Cl px Vector 107 Occ=0.000000D+00 E= 2.599049D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.333736 4 Cl py 84 2.311811 4 Cl py 40 -1.947155 2 Cl py 37 -1.928809 2 Cl py 90 -1.651689 4 Cl py 41 1.467722 2 Cl pz 38 1.453953 2 Cl pz 43 1.376466 2 Cl py 44 -1.040661 2 Cl pz 93 0.889487 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610567D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.241012 4 Cl px 83 2.222366 4 Cl px 41 1.935502 2 Cl pz 38 1.919260 2 Cl pz 89 -1.600747 4 Cl px 39 1.394238 2 Cl px 36 1.382799 2 Cl px 44 -1.379652 2 Cl pz 42 -0.999344 2 Cl px 87 -0.977674 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.678169D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477716 4 Cl pz 88 2.481701 4 Cl pz 36 -1.932836 2 Cl px 39 -1.935881 2 Cl px 91 -1.888725 4 Cl pz 42 1.473487 2 Cl px 94 1.322883 4 Cl pz 38 1.227057 2 Cl pz 41 1.229048 2 Cl pz 45 -1.028180 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.750247D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536776 4 Cl pz 88 2.525862 4 Cl pz 91 -2.009700 4 Cl pz 36 1.854647 2 Cl px 39 1.846578 2 Cl px 38 -1.554741 2 Cl pz 94 1.556313 4 Cl pz 41 -1.548200 2 Cl pz 42 -1.471097 2 Cl px 44 1.228860 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.397955D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.711679 1 C s 6 5.342901 1 C s 2 -4.387369 1 C s 29 -2.779082 1 C dzz 24 -2.709457 1 C dxx 27 -2.665256 1 C dyy 18 -2.635442 1 C dxx 23 -2.642229 1 C dzz 21 -2.628243 1 C dyy 1 2.513867 1 C s Vector 112 Occ=0.000000D+00 E= 2.213389D+02 MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.400197 2 Cl s 78 1.397724 4 Cl s 32 -1.247751 2 Cl s 79 -1.245545 4 Cl s 30 -1.100749 2 Cl s 77 -1.098805 4 Cl s 34 0.776329 2 Cl s 35 0.773299 2 Cl s 81 0.774964 4 Cl s 82 0.771878 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213666D+02 MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.397947 2 Cl s 78 -1.400419 4 Cl s 32 -1.246790 2 Cl s 79 1.248993 4 Cl s 30 -1.098852 2 Cl s 77 1.100796 4 Cl s 35 0.806296 2 Cl s 82 -0.807665 4 Cl s 34 0.770731 2 Cl s 81 -0.772102 4 Cl s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.027057D+02 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653963 2 Cl s 30 0.411442 2 Cl s Vector 2 Occ=1.000000D+00 E=-1.027057D+02 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.653963 4 Cl s 77 0.411442 4 Cl s Vector 3 Occ=1.000000D+00 E=-1.065623D+01 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566506 1 C s 2 0.452992 1 C s 10 0.050908 1 C s 6 0.031224 1 C s Vector 4 Occ=1.000000D+00 E=-9.847722D+00 MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.614317 2 Cl s 32 0.497051 2 Cl s 31 -0.326684 2 Cl s 30 -0.121663 2 Cl s 80 -0.043179 4 Cl s 79 -0.034907 4 Cl s Vector 5 Occ=1.000000D+00 E=-9.847665D+00 MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.614313 4 Cl s 79 0.497053 4 Cl s 78 -0.326684 4 Cl s 77 -0.121663 4 Cl s 33 0.043126 2 Cl s 32 0.034923 2 Cl s Vector 6 Occ=1.000000D+00 E=-7.573103D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.932323 2 Cl px 38 -0.677451 2 Cl pz 37 -0.452427 2 Cl py 39 0.252737 2 Cl px 41 -0.183646 2 Cl pz 40 -0.122643 2 Cl py 42 0.034890 2 Cl px 44 -0.025287 2 Cl pz Vector 7 Occ=1.000000D+00 E=-7.573047D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.237137 4 Cl pz 88 0.335367 4 Cl pz 83 0.048440 4 Cl px 91 0.046194 4 Cl pz Vector 8 Occ=1.000000D+00 E=-7.565933D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.034864 2 Cl pz 36 0.572813 2 Cl px 37 -0.369157 2 Cl py 41 0.280397 2 Cl pz 39 0.155203 2 Cl px 40 -0.100023 2 Cl py 44 0.037252 2 Cl pz Vector 9 Occ=1.000000D+00 E=-7.565876D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.069555 4 Cl px 84 -0.624282 4 Cl py 86 0.289796 4 Cl px 87 -0.169150 4 Cl py 85 -0.040724 4 Cl pz 89 0.038520 4 Cl px Vector 10 Occ=1.000000D+00 E=-7.564745D+00 MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.092520 2 Cl py 36 0.579860 2 Cl px 40 0.295991 2 Cl py 39 0.157099 2 Cl px 38 0.068716 2 Cl pz 43 0.039666 2 Cl py Vector 11 Occ=1.000000D+00 E=-7.564686D+00 MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.070077 4 Cl py 83 0.623529 4 Cl px 87 0.289911 4 Cl py 86 0.168929 4 Cl px 90 0.038903 4 Cl py 85 -0.026582 4 Cl pz Vector 12 Occ=1.000000D+00 E=-1.018491D+00 MO Center= -5.9D-02, 2.7D-02, -3.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.406352 2 Cl s 81 0.405802 4 Cl s 6 0.245934 1 C s 33 -0.237604 2 Cl s 80 -0.237275 4 Cl s 35 0.140859 2 Cl s 82 0.140652 4 Cl s 32 -0.122548 2 Cl s 79 -0.122375 4 Cl s 2 -0.092281 1 C s Vector 13 Occ=1.000000D+00 E=-9.475893D-01 MO Center= 3.6D-02, -2.2D-02, 2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.481301 2 Cl s 81 -0.481737 4 Cl s 33 -0.280559 2 Cl s 80 0.280824 4 Cl s 35 0.184344 2 Cl s 82 -0.184618 4 Cl s 32 -0.144661 2 Cl s 79 0.144793 4 Cl s 9 -0.087168 1 C pz 51 0.083626 2 Cl s Vector 14 Occ=1.000000D+00 E=-7.044575D-01 MO Center= -3.7D-01, 2.5D-01, -2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.404576 1 C s 34 -0.253840 2 Cl s 81 -0.253923 4 Cl s 35 -0.158632 2 Cl s 82 -0.158703 4 Cl s 33 0.148744 2 Cl s 80 0.148795 4 Cl s 68 0.148024 3 H s 94 -0.141417 4 Cl pz 10 0.133541 1 C s Vector 15 Occ=1.000000D+00 E=-5.538439D-01 MO Center= -3.4D-01, 2.0D-01, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.239126 2 Cl pz 94 -0.207409 4 Cl pz 68 -0.193739 3 H s 7 0.172013 1 C px 38 -0.153526 2 Cl pz 8 -0.134913 1 C py 85 0.132850 4 Cl pz 67 -0.125185 3 H s 3 0.116079 1 C px 44 0.113507 2 Cl pz Vector 16 Occ=1.000000D+00 E=-5.243857D-01 MO Center= 3.2D-02, -2.6D-02, 2.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.319673 4 Cl pz 45 0.295220 2 Cl px 9 0.210101 1 C pz 85 0.204923 4 Cl pz 36 -0.187609 2 Cl px 91 -0.151794 4 Cl pz 82 -0.142024 4 Cl s 35 0.141144 2 Cl s 42 0.138523 2 Cl px 5 0.129440 1 C pz Vector 17 Occ=1.000000D+00 E=-4.583591D-01 MO Center= -1.8D-03, -2.5D-02, 3.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.294473 2 Cl py 93 0.268527 4 Cl py 92 0.232883 4 Cl px 45 0.183624 2 Cl px 37 -0.178065 2 Cl py 49 0.164994 2 Cl py 84 -0.162724 4 Cl py 96 0.150468 4 Cl py 83 -0.143148 4 Cl px 43 0.131672 2 Cl py Vector 18 Occ=1.000000D+00 E=-4.050280D-01 MO Center= 1.2D-02, 4.8D-03, -7.6D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.277353 4 Cl px 45 0.230318 2 Cl px 93 -0.225342 4 Cl py 47 0.220285 2 Cl pz 46 -0.206701 2 Cl py 95 0.183253 4 Cl px 83 -0.170907 4 Cl px 50 0.158585 2 Cl pz 96 -0.148495 4 Cl py 36 -0.143310 2 Cl px Vector 19 Occ=1.000000D+00 E=-4.020748D-01 MO Center= 1.1D-01, -3.5D-02, 7.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.407838 4 Cl py 46 0.370910 2 Cl py 96 -0.263987 4 Cl py 84 0.248164 4 Cl py 49 0.240220 2 Cl py 37 -0.224905 2 Cl py 90 -0.187453 4 Cl py 43 0.169736 2 Cl py 47 -0.125746 2 Cl pz 45 0.112541 2 Cl px Vector 20 Occ=1.000000D+00 E=-3.947511D-01 MO Center= 8.5D-02, -5.3D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -0.399651 4 Cl px 47 0.378735 2 Cl pz 95 -0.267717 4 Cl px 50 0.247729 2 Cl pz 83 0.240026 4 Cl px 38 -0.231440 2 Cl pz 89 -0.181664 4 Cl px 44 0.176082 2 Cl pz 45 0.166430 2 Cl px 94 0.124713 4 Cl pz Vector 21 Occ=0.000000D+00 E=-5.390418D-02 MO Center= -5.4D-01, -1.7D-02, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.398399 1 C py 16 0.396606 1 C py 11 0.267640 1 C px 8 0.264703 1 C py 10 -0.243471 1 C s 14 -0.224861 1 C s 96 -0.191617 4 Cl py 15 0.188481 1 C px 49 -0.188173 2 Cl py 4 0.177416 1 C py Vector 22 Occ=0.000000D+00 E= 1.045003D-02 MO Center= -1.3D+00, 1.3D+00, -9.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.280970 3 H s 15 1.146659 1 C px 51 -1.088065 2 Cl s 98 -1.082824 4 Cl s 16 -0.982000 1 C py 17 0.760331 1 C pz 10 -0.458887 1 C s 101 0.422481 4 Cl pz 54 -0.408624 2 Cl pz 52 0.262057 2 Cl px Vector 23 Occ=0.000000D+00 E= 2.636979D-02 MO Center= 3.6D-01, -1.5D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.439364 1 C s 51 -3.395224 2 Cl s 98 -3.325359 4 Cl s 101 1.682490 4 Cl pz 15 1.590003 1 C px 52 1.231096 2 Cl px 54 -1.081205 2 Cl pz 17 0.823392 1 C pz 53 -0.543650 2 Cl py 16 -0.502195 1 C py Vector 24 Occ=0.000000D+00 E= 3.825260D-02 MO Center= 1.1D-01, -1.4D-02, 9.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -3.907349 4 Cl s 51 3.838349 2 Cl s 17 2.873311 1 C pz 101 1.979799 4 Cl pz 52 -1.583733 2 Cl px 15 -1.304657 1 C px 54 0.965412 2 Cl pz 16 0.672677 1 C py 53 0.642985 2 Cl py 97 -0.357118 4 Cl pz Vector 25 Occ=0.000000D+00 E= 5.573585D-02 MO Center= -6.3D-02, -4.3D-01, 7.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.594328 1 C s 70 -2.213833 3 H s 10 -1.978603 1 C s 51 -0.690242 2 Cl s 98 -0.684948 4 Cl s 53 -0.581852 2 Cl py 100 -0.538181 4 Cl py 52 0.451318 2 Cl px 101 0.407382 4 Cl pz 16 0.396245 1 C py Vector 26 Occ=0.000000D+00 E= 6.202793D-02 MO Center= 1.3D-01, 2.5D-01, 4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.250289 1 C s 51 -0.606787 2 Cl s 98 -0.585526 4 Cl s 10 -0.574907 1 C s 52 0.557540 2 Cl px 99 0.551447 4 Cl px 15 0.503778 1 C px 53 0.463680 2 Cl py 100 0.464468 4 Cl py 48 -0.375899 2 Cl px Vector 27 Occ=0.000000D+00 E= 8.571296D-02 MO Center= -3.3D-01, 1.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.858738 1 C pz 52 0.833256 2 Cl px 99 -0.822063 4 Cl px 51 0.772028 2 Cl s 98 -0.736542 4 Cl s 101 -0.468304 4 Cl pz 54 0.459799 2 Cl pz 15 -0.413665 1 C px 95 0.393590 4 Cl px 53 -0.323194 2 Cl py Vector 28 Occ=0.000000D+00 E= 9.149993D-02 MO Center= -1.0D-01, 5.8D-02, -5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.171348 1 C s 51 -5.024633 2 Cl s 98 -5.037701 4 Cl s 15 3.128045 1 C px 17 1.758844 1 C pz 54 -1.467101 2 Cl pz 16 -1.298226 1 C py 10 -1.149088 1 C s 99 -1.038507 4 Cl px 101 0.770900 4 Cl pz Vector 29 Occ=0.000000D+00 E= 9.591682D-02 MO Center= 1.3D-01, -8.2D-02, 8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.348943 2 Cl py 100 -1.312351 4 Cl py 99 -0.584206 4 Cl px 49 -0.555886 2 Cl py 96 0.538841 4 Cl py 52 0.520703 2 Cl px 95 0.219762 4 Cl px 48 -0.188072 2 Cl px 101 0.133358 4 Cl pz 17 -0.083861 1 C pz Vector 30 Occ=0.000000D+00 E= 1.067741D-01 MO Center= -2.8D-01, 5.2D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.235415 2 Cl s 98 3.211821 4 Cl s 70 -2.964961 3 H s 15 -2.641337 1 C px 14 -2.041934 1 C s 10 -1.636326 1 C s 17 -1.193689 1 C pz 100 0.958918 4 Cl py 53 0.945980 2 Cl py 50 0.695896 2 Cl pz Vector 31 Occ=0.000000D+00 E= 1.136702D-01 MO Center= -8.4D-01, -5.2D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.290799 1 C s 15 -1.418763 1 C px 10 1.398032 1 C s 99 1.003543 4 Cl px 53 0.918189 2 Cl py 69 -0.920766 3 H s 16 -0.870513 1 C py 70 -0.798333 3 H s 54 0.770377 2 Cl pz 97 0.734817 4 Cl pz Vector 32 Occ=0.000000D+00 E= 1.183364D-01 MO Center= -4.7D-01, 1.5D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.019190 1 C pz 98 -3.427406 4 Cl s 51 3.391028 2 Cl s 15 -1.859806 1 C px 99 1.650561 4 Cl px 54 -1.580005 2 Cl pz 16 0.946320 1 C py 52 -0.797346 2 Cl px 100 -0.693208 4 Cl py 97 0.659699 4 Cl pz Vector 33 Occ=0.000000D+00 E= 1.460918D-01 MO Center= 3.9D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.118797 1 C pz 99 -1.119869 4 Cl px 17 -0.997435 1 C pz 54 0.999221 2 Cl pz 48 -0.967036 2 Cl px 97 0.947956 4 Cl pz 98 -0.668368 4 Cl s 51 0.649814 2 Cl s 52 0.632801 2 Cl px 11 -0.517684 1 C px Vector 34 Occ=0.000000D+00 E= 1.472903D-01 MO Center= -8.8D-01, 8.7D-01, -6.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.176496 1 C s 70 -7.727892 3 H s 16 4.306737 1 C py 51 -3.571889 2 Cl s 98 -3.571827 4 Cl s 69 -1.850748 3 H s 17 -1.703127 1 C pz 101 1.695458 4 Cl pz 53 -1.681478 2 Cl py 15 -1.453300 1 C px Vector 35 Occ=0.000000D+00 E= 1.573672D-01 MO Center= -1.2D-01, -1.2D-02, -5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.211282 1 C s 51 -11.082449 2 Cl s 98 -11.063542 4 Cl s 15 4.180052 1 C px 101 3.725133 4 Cl pz 52 2.821127 2 Cl px 35 2.669401 2 Cl s 82 2.666336 4 Cl s 16 -2.615887 1 C py 17 2.548257 1 C pz Vector 36 Occ=0.000000D+00 E= 1.905003D-01 MO Center= -3.8D-01, 1.2D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.818593 2 Cl s 98 -13.827654 4 Cl s 17 8.149392 1 C pz 101 4.310154 4 Cl pz 52 -3.967222 2 Cl px 15 -3.762470 1 C px 35 -3.454006 2 Cl s 82 3.455909 4 Cl s 16 1.935722 1 C py 53 1.577010 2 Cl py Vector 37 Occ=0.000000D+00 E= 2.129041D-01 MO Center= -9.3D-01, 6.6D-01, -5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.612975 3 H s 10 -3.162468 1 C s 16 -2.935871 1 C py 51 -2.094817 2 Cl s 98 -2.100258 4 Cl s 15 1.881365 1 C px 70 1.726743 3 H s 17 1.568194 1 C pz 11 1.072157 1 C px 12 -1.028442 1 C py Vector 38 Occ=0.000000D+00 E= 3.804254D-01 MO Center= 7.0D-03, -2.9D-02, 8.2D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.014885 1 C s 10 3.861425 1 C s 69 -2.218378 3 H s 51 -1.891216 2 Cl s 98 -1.889961 4 Cl s 35 1.865142 2 Cl s 82 1.857072 4 Cl s 6 -1.591637 1 C s 101 1.253370 4 Cl pz 16 1.169763 1 C py Vector 39 Occ=0.000000D+00 E= 4.018743D-01 MO Center= -7.7D-02, 1.1D-01, -7.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.014841 2 Cl s 82 -2.003693 4 Cl s 97 1.347027 4 Cl pz 101 -1.339115 4 Cl pz 54 -1.247199 2 Cl pz 50 0.966013 2 Cl pz 48 -0.944281 2 Cl px 51 -0.916513 2 Cl s 98 0.914894 4 Cl s 17 0.745719 1 C pz Vector 40 Occ=0.000000D+00 E= 4.157168D-01 MO Center= -1.0D-01, -2.1D-01, 9.3D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.121068 1 C s 14 -7.035634 1 C s 6 -3.834736 1 C s 24 -2.157517 1 C dxx 27 -2.045887 1 C dyy 70 2.040259 3 H s 29 -1.961934 1 C dzz 97 1.645787 4 Cl pz 98 1.499617 4 Cl s 51 1.470391 2 Cl s Vector 41 Occ=0.000000D+00 E= 4.208657D-01 MO Center= 3.6D-02, -8.6D-02, 3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.644461 2 Cl py 112 -0.589712 4 Cl dyz 62 0.523857 2 Cl dxy 96 -0.514951 4 Cl py 53 -0.480610 2 Cl py 28 0.473285 1 C dyz 99 0.392628 4 Cl px 95 -0.387491 4 Cl px 100 0.344723 4 Cl py 110 -0.317347 4 Cl dxz Vector 42 Occ=0.000000D+00 E= 4.474664D-01 MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.583211 2 Cl s 98 -2.590079 4 Cl s 14 2.565812 1 C s 35 2.398275 2 Cl s 82 2.399687 4 Cl s 15 1.634863 1 C px 16 -1.497602 1 C py 54 -1.333076 2 Cl pz 50 1.278466 2 Cl pz 69 1.240559 3 H s Vector 43 Occ=0.000000D+00 E= 4.528126D-01 MO Center= 5.3D-01, 8.8D-02, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.229493 1 C s 51 -1.643141 2 Cl s 98 -1.645022 4 Cl s 95 1.320579 4 Cl px 35 1.202430 2 Cl s 82 1.205357 4 Cl s 10 1.163079 1 C s 48 1.107067 2 Cl px 49 0.881403 2 Cl py 15 0.798351 1 C px Vector 44 Occ=0.000000D+00 E= 4.589895D-01 MO Center= 2.9D-02, 2.0D-02, -2.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.498191 1 C s 82 -1.459178 4 Cl s 97 1.428985 4 Cl pz 35 -1.407292 2 Cl s 48 1.037784 2 Cl px 15 0.837461 1 C px 50 -0.814029 2 Cl pz 49 -0.758755 2 Cl py 70 0.712017 3 H s 51 -0.702582 2 Cl s Vector 45 Occ=0.000000D+00 E= 4.607161D-01 MO Center= -2.3D-01, 1.5D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -2.255939 4 Cl s 51 2.243383 2 Cl s 50 1.427455 2 Cl pz 17 1.105049 1 C pz 13 1.094620 1 C pz 97 0.977651 4 Cl pz 95 -0.946646 4 Cl px 99 0.829114 4 Cl px 52 -0.796183 2 Cl px 35 -0.664103 2 Cl s Vector 46 Occ=0.000000D+00 E= 4.697844D-01 MO Center= -3.2D-01, 1.6D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.313991 1 C s 70 -3.411881 3 H s 69 -2.825704 3 H s 16 2.006095 1 C py 51 -1.222838 2 Cl s 98 -1.227787 4 Cl s 15 -1.163469 1 C px 17 -1.003838 1 C pz 97 0.797050 4 Cl pz 48 0.745431 2 Cl px Vector 47 Occ=0.000000D+00 E= 4.745487D-01 MO Center= 4.5D-01, -2.9D-01, 3.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.817670 1 C pz 97 1.579802 4 Cl pz 48 -1.537993 2 Cl px 49 1.171851 2 Cl py 95 0.837130 4 Cl px 11 -0.832025 1 C px 96 -0.818566 4 Cl py 98 -0.685098 4 Cl s 51 0.673378 2 Cl s 99 -0.669821 4 Cl px Vector 48 Occ=0.000000D+00 E= 4.842688D-01 MO Center= 1.5D-01, -8.2D-03, 7.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.195740 2 Cl px 95 -0.974692 4 Cl px 96 -0.857764 4 Cl py 49 0.744084 2 Cl py 99 0.719112 4 Cl px 52 -0.687411 2 Cl px 65 -0.598365 2 Cl dyz 53 -0.590323 2 Cl py 100 0.575015 4 Cl py 97 -0.550795 4 Cl pz Vector 49 Occ=0.000000D+00 E= 5.101416D-01 MO Center= -2.9D-01, 1.1D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.526773 1 C s 51 -3.728303 2 Cl s 98 -3.726381 4 Cl s 14 2.814633 1 C s 70 2.407098 3 H s 15 2.049587 1 C px 35 1.913643 2 Cl s 82 1.906498 4 Cl s 6 -1.589097 1 C s 16 -1.252383 1 C py Vector 50 Occ=0.000000D+00 E= 5.307289D-01 MO Center= 6.3D-02, 2.4D-03, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.763850 2 Cl s 98 -5.759904 4 Cl s 35 -3.196379 2 Cl s 82 3.185864 4 Cl s 17 2.532097 1 C pz 101 1.533131 4 Cl pz 13 1.395759 1 C pz 34 1.312929 2 Cl s 81 -1.310013 4 Cl s 52 -1.285542 2 Cl px Vector 51 Occ=0.000000D+00 E= 5.390450D-01 MO Center= 1.6D-01, -1.2D-01, 1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.932930 2 Cl py 96 -0.895871 4 Cl py 65 0.807046 2 Cl dyz 51 0.796478 2 Cl s 98 -0.790761 4 Cl s 100 0.519694 4 Cl py 109 -0.450541 4 Cl dxy 35 -0.446218 2 Cl s 46 -0.439746 2 Cl py 53 -0.440653 2 Cl py Vector 52 Occ=0.000000D+00 E= 5.414904D-01 MO Center= -2.2D-01, -4.7D-03, -9.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.640049 1 C s 16 0.981672 1 C py 70 -0.961809 3 H s 12 -0.955709 1 C py 68 0.772689 3 H s 10 -0.520404 1 C s 35 0.452113 2 Cl s 82 0.454010 4 Cl s 64 -0.420378 2 Cl dyy 112 0.417159 4 Cl dyz Vector 53 Occ=0.000000D+00 E= 5.641909D-01 MO Center= -1.1D+00, 3.0D-01, -5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.481144 1 C s 14 -8.553311 1 C s 35 -4.957068 2 Cl s 82 -4.958860 4 Cl s 51 4.633048 2 Cl s 98 4.639578 4 Cl s 69 -3.646906 3 H s 6 -2.637691 1 C s 34 1.787960 2 Cl s 81 1.788997 4 Cl s Vector 54 Occ=0.000000D+00 E= 5.949322D-01 MO Center= -8.4D-01, 4.7D-01, -5.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.089783 1 C s 69 -2.772091 3 H s 12 2.128558 1 C py 14 1.693722 1 C s 35 1.403136 2 Cl s 82 1.403956 4 Cl s 51 -1.014005 2 Cl s 98 -1.014757 4 Cl s 25 -0.603929 1 C dxy 13 -0.580298 1 C pz Vector 55 Occ=0.000000D+00 E= 6.391345D-01 MO Center= -2.3D-01, 2.9D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.487825 1 C s 82 8.434234 4 Cl s 35 8.383236 2 Cl s 10 -6.353454 1 C s 98 -5.462084 4 Cl s 51 -5.424585 2 Cl s 81 -2.812024 4 Cl s 34 -2.794138 2 Cl s 11 -2.373225 1 C px 6 2.166036 1 C s Vector 56 Occ=0.000000D+00 E= 6.435133D-01 MO Center= -1.8D-02, -7.2D-03, -9.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 9.130575 2 Cl s 82 -9.086749 4 Cl s 51 -6.552291 2 Cl s 98 6.525079 4 Cl s 17 -3.403191 1 C pz 34 -3.206996 2 Cl s 81 3.192350 4 Cl s 13 2.289901 1 C pz 101 -2.197313 4 Cl pz 61 -1.878953 2 Cl dxx Vector 57 Occ=0.000000D+00 E= 7.192532D-01 MO Center= -2.4D-01, 1.5D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.819270 2 Cl s 82 -3.820036 4 Cl s 51 -3.145769 2 Cl s 98 3.146356 4 Cl s 17 -2.283591 1 C pz 13 2.156788 1 C pz 52 1.172085 2 Cl px 95 1.129558 4 Cl px 34 -1.121175 2 Cl s 81 1.121572 4 Cl s Vector 58 Occ=0.000000D+00 E= 7.929216D-01 MO Center= -3.7D-01, 1.7D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.246644 1 C py 68 -2.108143 3 H s 70 1.584146 3 H s 16 -1.520999 1 C py 14 -1.326097 1 C s 10 1.218654 1 C s 112 0.993383 4 Cl dyz 13 -0.909779 1 C pz 96 -0.855486 4 Cl py 35 0.840573 2 Cl s Vector 59 Occ=0.000000D+00 E= 8.304131D-01 MO Center= -7.6D-02, 1.4D-02, -4.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 2.165027 2 Cl s 82 2.151939 4 Cl s 14 1.947529 1 C s 6 -1.710654 1 C s 68 1.397415 3 H s 10 1.353595 1 C s 27 -1.109313 1 C dyy 11 1.062962 1 C px 34 -0.952219 2 Cl s 81 -0.947010 4 Cl s Vector 60 Occ=0.000000D+00 E= 8.897869D-01 MO Center= -1.3D-01, 4.1D-02, -6.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.436286 2 Cl s 82 -4.429178 4 Cl s 34 -1.829179 2 Cl s 81 1.827445 4 Cl s 51 -1.590720 2 Cl s 98 1.589330 4 Cl s 111 1.423370 4 Cl dyy 64 -1.312553 2 Cl dyy 108 1.304179 4 Cl dxx 97 1.277523 4 Cl pz Vector 61 Occ=0.000000D+00 E= 9.321587D-01 MO Center= -4.4D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.100068 1 C s 35 -4.819246 2 Cl s 82 -4.838796 4 Cl s 11 2.598298 1 C px 14 -2.136444 1 C s 34 1.476890 2 Cl s 81 1.483952 4 Cl s 98 1.396016 4 Cl s 51 1.388772 2 Cl s 97 1.274824 4 Cl pz Vector 62 Occ=0.000000D+00 E= 9.629681D-01 MO Center= -6.4D-01, 1.7D-01, -3.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.883888 2 Cl s 82 -3.875637 4 Cl s 13 2.002257 1 C pz 34 -1.266037 2 Cl s 81 1.263626 4 Cl s 51 -1.113755 2 Cl s 98 1.111281 4 Cl s 48 -1.045633 2 Cl px 64 -1.013202 2 Cl dyy 28 -0.957131 1 C dyz Vector 63 Occ=0.000000D+00 E= 1.074321D+00 MO Center= -5.0D-01, 1.9D-01, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.462125 1 C s 35 -3.925591 2 Cl s 82 -3.926935 4 Cl s 14 -3.537853 1 C s 25 -2.143934 1 C dxy 68 -1.923422 3 H s 6 -1.406686 1 C s 34 1.252287 2 Cl s 81 1.252779 4 Cl s 24 -1.162878 1 C dxx Vector 64 Occ=0.000000D+00 E= 1.170590D+00 MO Center= -4.8D-01, 2.3D-01, -2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.622669 1 C s 35 -4.566570 2 Cl s 82 -4.553741 4 Cl s 14 -3.805468 1 C s 27 -2.799799 1 C dyy 6 -2.062288 1 C s 11 1.875204 1 C px 51 1.842413 2 Cl s 98 1.840348 4 Cl s 12 -1.304743 1 C py Vector 65 Occ=0.000000D+00 E= 1.205857D+00 MO Center= -5.0D-01, 3.5D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.960265 2 Cl s 82 -4.976247 4 Cl s 13 4.153390 1 C pz 11 -1.914210 1 C px 26 1.736937 1 C dxz 97 1.601561 4 Cl pz 48 -1.358657 2 Cl px 34 -1.270063 2 Cl s 81 1.274067 4 Cl s 28 1.014026 1 C dyz Vector 66 Occ=0.000000D+00 E= 1.256083D+00 MO Center= -3.7D-01, 7.2D-02, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.784287 1 C s 26 -2.568831 1 C dxz 68 2.225232 3 H s 24 -2.093338 1 C dxx 35 -1.935249 2 Cl s 82 -1.936455 4 Cl s 6 -1.868866 1 C s 27 -1.855528 1 C dyy 69 -1.466332 3 H s 28 1.408059 1 C dyz Vector 67 Occ=0.000000D+00 E= 1.348646D+00 MO Center= -7.3D-01, 3.3D-01, -4.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.027532 1 C dyz 26 -1.783493 1 C dxz 29 -1.786284 1 C dzz 25 -1.753050 1 C dxy 76 -1.295331 3 H pz 24 1.206759 1 C dxx 113 1.137019 4 Cl dzz 63 1.123776 2 Cl dxz 94 -1.021610 4 Cl pz 13 -0.830786 1 C pz Vector 68 Occ=0.000000D+00 E= 1.415814D+00 MO Center= -6.6D-01, 1.4D-01, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.858929 1 C s 6 -4.161858 1 C s 68 3.925306 3 H s 29 -3.770066 1 C dzz 24 -3.446239 1 C dxx 27 -3.326151 1 C dyy 25 1.985256 1 C dxy 75 -1.798429 3 H py 35 1.744206 2 Cl s 82 1.742507 4 Cl s Vector 69 Occ=0.000000D+00 E= 1.513655D+00 MO Center= -1.1D+00, 7.1D-01, -6.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.701325 1 C s 68 -3.126549 3 H s 14 -2.688576 1 C s 69 -2.648462 3 H s 29 -2.465831 1 C dzz 24 -1.777257 1 C dxx 12 1.530622 1 C py 11 -1.503577 1 C px 75 1.485646 3 H py 27 -1.387605 1 C dyy Vector 70 Occ=0.000000D+00 E= 1.751126D+00 MO Center= 1.7D-01, -7.9D-02, 8.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.470875 2 Cl s 82 -11.400539 4 Cl s 51 -5.106663 2 Cl s 98 5.079085 4 Cl s 61 -3.594787 2 Cl dxx 64 -3.582100 2 Cl dyy 111 3.547096 4 Cl dyy 113 3.561193 4 Cl dzz 66 -3.529332 2 Cl dzz 108 3.531959 4 Cl dxx Vector 71 Occ=0.000000D+00 E= 1.771549D+00 MO Center= 1.2D-01, -6.0D-02, 8.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 11.145775 4 Cl s 35 11.075138 2 Cl s 14 7.084592 1 C s 10 -5.430162 1 C s 98 -4.426619 4 Cl s 51 -4.395010 2 Cl s 113 -3.663607 4 Cl dzz 61 -3.537214 2 Cl dxx 66 -3.532762 2 Cl dzz 108 -3.453667 4 Cl dxx Vector 72 Occ=0.000000D+00 E= 2.254436D+00 MO Center= 6.6D-02, -4.1D-02, 3.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.315277 2 Cl py 93 -1.273641 4 Cl py 43 1.242823 2 Cl py 90 1.202810 4 Cl py 49 0.727631 2 Cl py 96 0.718835 4 Cl py 92 -0.611821 4 Cl px 89 0.583518 4 Cl px 14 -0.546541 1 C s 45 -0.541253 2 Cl px Vector 73 Occ=0.000000D+00 E= 2.266919D+00 MO Center= 1.5D-01, -6.8D-02, 8.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 -1.436721 4 Cl px 89 1.339955 4 Cl px 47 1.082216 2 Cl pz 44 -0.956274 2 Cl pz 95 0.922594 4 Cl px 42 -0.828265 2 Cl px 45 0.817362 2 Cl px 48 -0.633364 2 Cl px 50 -0.620093 2 Cl pz 46 0.607993 2 Cl py Vector 74 Occ=0.000000D+00 E= 2.305049D+00 MO Center= 2.3D-01, -4.1D-02, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.450809 4 Cl py 90 -1.303819 4 Cl py 46 -1.157118 2 Cl py 43 1.077301 2 Cl py 47 0.929947 2 Cl pz 96 -0.826516 4 Cl py 44 -0.779479 2 Cl pz 49 0.688978 2 Cl py 84 0.509238 4 Cl py 50 -0.504390 2 Cl pz Vector 75 Occ=0.000000D+00 E= 2.318193D+00 MO Center= 1.4D-01, -4.5D-02, 7.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.248213 4 Cl px 89 -1.131308 4 Cl px 47 1.086140 2 Cl pz 44 -1.030049 2 Cl pz 68 0.856498 3 H s 45 0.785963 2 Cl px 95 -0.695206 4 Cl px 50 -0.668477 2 Cl pz 42 -0.656247 2 Cl px 93 -0.616522 4 Cl py Vector 76 Occ=0.000000D+00 E= 2.364267D+00 MO Center= 1.4D-01, -8.5D-02, 8.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.239339 4 Cl pz 45 -1.046414 2 Cl px 91 -1.034255 4 Cl pz 42 0.881503 2 Cl px 97 -0.641425 4 Cl pz 46 0.609936 2 Cl py 57 -0.595187 2 Cl dxz 13 0.561323 1 C pz 43 -0.517126 2 Cl py 48 0.511735 2 Cl px Vector 77 Occ=0.000000D+00 E= 2.380886D+00 MO Center= 9.2D-02, -2.2D-02, 4.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.831207 1 C s 68 1.149024 3 H s 103 0.882320 4 Cl dxy 45 0.743400 2 Cl px 94 0.686609 4 Cl pz 56 0.654594 2 Cl dxy 42 -0.619078 2 Cl px 69 -0.575918 3 H s 91 -0.574262 4 Cl pz 109 -0.569252 4 Cl dxy Vector 78 Occ=0.000000D+00 E= 2.395084D+00 MO Center= 1.9D-01, -1.0D-01, 1.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.932496 2 Cl dyz 103 0.659359 4 Cl dxy 65 -0.630744 2 Cl dyz 105 -0.589944 4 Cl dyy 68 0.530616 3 H s 102 0.525526 4 Cl dxx 109 -0.434195 4 Cl dxy 57 0.418847 2 Cl dxz 111 0.419430 4 Cl dyy 58 -0.397462 2 Cl dyy Vector 79 Occ=0.000000D+00 E= 2.398668D+00 MO Center= 6.6D-02, -3.0D-02, 5.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.146631 2 Cl dyz 103 -0.954576 4 Cl dxy 65 -0.727243 2 Cl dyz 109 0.621094 4 Cl dxy 105 0.433754 4 Cl dyy 102 -0.405278 4 Cl dxx 46 0.402819 2 Cl py 93 -0.402884 4 Cl py 56 0.395822 2 Cl dxy 57 0.384359 2 Cl dxz Vector 80 Occ=0.000000D+00 E= 2.409703D+00 MO Center= 1.0D-01, -6.6D-02, 6.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.831471 4 Cl pz 51 0.824448 2 Cl s 98 -0.822892 4 Cl s 17 0.714737 1 C pz 103 -0.700231 4 Cl dxy 47 -0.657547 2 Cl pz 57 -0.624289 2 Cl dxz 91 0.582958 4 Cl pz 63 0.553956 2 Cl dxz 45 0.550073 2 Cl px Vector 81 Occ=0.000000D+00 E= 2.460577D+00 MO Center= -9.0D-03, 8.0D-02, -2.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.479429 1 C s 35 -1.046183 2 Cl s 82 -1.044757 4 Cl s 57 -0.919847 2 Cl dxz 94 -0.907022 4 Cl pz 68 -0.801503 3 H s 45 -0.712432 2 Cl px 70 0.696304 3 H s 91 0.680248 4 Cl pz 103 0.664712 4 Cl dxy Vector 82 Occ=0.000000D+00 E= 2.491643D+00 MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.153375 4 Cl dyz 112 -1.040817 4 Cl dyz 56 -0.882894 2 Cl dxy 62 0.767961 2 Cl dxy 28 -0.722387 1 C dyz 104 0.612828 4 Cl dxz 110 -0.502120 4 Cl dxz 59 0.474333 2 Cl dyz 55 -0.469117 2 Cl dxx 61 0.459859 2 Cl dxx Vector 83 Occ=0.000000D+00 E= 2.529611D+00 MO Center= 1.1D-01, -4.0D-02, 6.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.052688 4 Cl dyz 112 -0.904346 4 Cl dyz 104 0.859456 4 Cl dxz 59 -0.810737 2 Cl dyz 110 -0.809906 4 Cl dxz 65 0.698530 2 Cl dyz 10 -0.675811 1 C s 12 -0.540057 1 C py 61 -0.542214 2 Cl dxx 55 0.524135 2 Cl dxx Vector 84 Occ=0.000000D+00 E= 2.546472D+00 MO Center= 9.2D-02, -3.0D-02, 5.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.675671 3 H s 10 1.650212 1 C s 35 -1.586124 2 Cl s 82 -1.584458 4 Cl s 66 0.921406 2 Cl dzz 56 -0.777809 2 Cl dxy 104 0.745529 4 Cl dxz 110 -0.730975 4 Cl dxz 69 -0.691340 3 H s 62 0.682938 2 Cl dxy Vector 85 Occ=0.000000D+00 E= 2.568707D+00 MO Center= 1.4D-01, -4.0D-02, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.036493 4 Cl dxz 110 -0.867407 4 Cl dxz 60 0.687654 2 Cl dzz 63 0.683588 2 Cl dxz 35 -0.677915 2 Cl s 82 0.676593 4 Cl s 57 -0.665120 2 Cl dxz 106 -0.655954 4 Cl dyz 112 0.620501 4 Cl dyz 64 0.552473 2 Cl dyy Vector 86 Occ=0.000000D+00 E= 2.735523D+00 MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.714350 2 Cl s 82 -4.711372 4 Cl s 13 2.346298 1 C pz 111 1.273563 4 Cl dyy 34 -1.212882 2 Cl s 81 1.211987 4 Cl s 108 1.197830 4 Cl dxx 94 1.160454 4 Cl pz 11 -1.084504 1 C px 64 -1.072464 2 Cl dyy Vector 87 Occ=0.000000D+00 E= 2.769687D+00 MO Center= -6.3D-01, 3.3D-01, -3.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.082245 3 H s 12 -1.554222 1 C py 67 -1.103166 3 H s 70 -1.038691 3 H s 35 -1.006109 2 Cl s 82 -1.006594 4 Cl s 16 0.983236 1 C py 7 0.949760 1 C px 14 0.866855 1 C s 6 -0.823511 1 C s Vector 88 Occ=0.000000D+00 E= 2.783286D+00 MO Center= -3.8D-01, 1.8D-01, -2.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.841595 1 C s 35 -2.784934 2 Cl s 82 -2.790388 4 Cl s 11 1.575808 1 C px 68 1.508129 3 H s 8 -1.085637 1 C py 14 -0.973953 1 C s 63 0.903733 2 Cl dxz 13 0.828820 1 C pz 51 0.828367 2 Cl s Vector 89 Occ=0.000000D+00 E= 3.022853D+00 MO Center= -4.5D-01, 2.2D-01, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.714069 3 H s 35 2.222806 2 Cl s 82 2.223884 4 Cl s 10 -2.105885 1 C s 94 -1.980877 4 Cl pz 29 -1.944476 1 C dzz 6 -1.587548 1 C s 45 -1.556129 2 Cl px 14 1.151938 1 C s 24 -1.024143 1 C dxx Vector 90 Occ=0.000000D+00 E= 3.265586D+00 MO Center= -7.1D-01, 3.6D-01, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.302687 3 H s 10 -2.345830 1 C s 25 1.710745 1 C dxy 14 1.617166 1 C s 35 1.425274 2 Cl s 82 1.425858 4 Cl s 19 -1.153508 1 C dxy 26 -1.060327 1 C dxz 28 1.040342 1 C dyz 7 0.882483 1 C px Vector 91 Occ=0.000000D+00 E= 3.278723D+00 MO Center= -5.3D-01, 1.7D-01, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.011243 1 C pz 94 1.670561 4 Cl pz 26 1.383985 1 C dxz 45 -1.319208 2 Cl px 13 1.227306 1 C pz 5 -1.151147 1 C pz 29 1.072536 1 C dzz 113 -1.068447 4 Cl dzz 7 -0.928324 1 C px 63 -0.909087 2 Cl dxz Vector 92 Occ=0.000000D+00 E= 3.334643D+00 MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.239076 3 H s 27 -1.217868 1 C dyy 6 -1.160699 1 C s 11 1.126599 1 C px 10 1.008026 1 C s 35 -0.947457 2 Cl s 82 -0.947041 4 Cl s 20 -0.797773 1 C dxz 18 -0.769890 1 C dxx 29 -0.752482 1 C dzz Vector 93 Occ=0.000000D+00 E= 3.358797D+00 MO Center= -6.1D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.487363 1 C dyz 28 -1.165857 1 C dyz 20 0.914062 1 C dxz 35 -0.864841 2 Cl s 82 0.865363 4 Cl s 26 -0.691148 1 C dxz 13 -0.490733 1 C pz 19 -0.449044 1 C dxy 18 -0.441841 1 C dxx 25 0.361384 1 C dxy Vector 94 Occ=0.000000D+00 E= 3.479300D+00 MO Center= -6.4D-01, 2.5D-01, -3.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.382543 3 H s 10 2.057187 1 C s 6 -2.026899 1 C s 8 -2.017406 1 C py 7 1.919910 1 C px 27 -1.590349 1 C dyy 26 -1.485683 1 C dxz 9 1.365485 1 C pz 28 1.325530 1 C dyz 75 -1.291766 3 H py Vector 95 Occ=0.000000D+00 E= 3.498270D+00 MO Center= -5.4D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.645773 2 Cl s 82 -1.642905 4 Cl s 20 -0.954301 1 C dxz 34 0.904189 2 Cl s 81 -0.903745 4 Cl s 113 0.902933 4 Cl dzz 9 -0.831927 1 C pz 23 -0.778284 1 C dzz 51 -0.776317 2 Cl s 98 0.775533 4 Cl s Vector 96 Occ=0.000000D+00 E= 3.515247D+00 MO Center= -5.2D-01, 2.0D-01, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.422572 1 C s 35 -1.511185 2 Cl s 82 -1.513051 4 Cl s 6 -1.456550 1 C s 113 1.269457 4 Cl dzz 24 -1.193977 1 C dxx 27 -1.076918 1 C dyy 94 -1.042032 4 Cl pz 68 1.015030 3 H s 20 0.904518 1 C dxz Vector 97 Occ=0.000000D+00 E= 3.978758D+00 MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.837772 3 H px 72 0.810733 3 H py 74 -0.701134 3 H px 14 0.667703 1 C s 75 -0.659949 3 H py 10 0.444894 1 C s 24 -0.391448 1 C dxx 51 -0.387833 2 Cl s 98 -0.388267 4 Cl s 21 -0.377677 1 C dyy Vector 98 Occ=0.000000D+00 E= 4.037225D+00 MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.160086 2 Cl s 81 1.159622 4 Cl s 13 1.129520 1 C pz 73 1.071466 3 H pz 76 -1.049942 3 H pz 28 0.656751 1 C dyz 22 -0.532573 1 C dyz 11 -0.521695 1 C px 71 -0.495353 3 H px 74 0.485374 3 H px Vector 99 Occ=0.000000D+00 E= 4.491960D+00 MO Center= 7.3D-02, -1.5D-02, 3.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.524697 2 Cl s 82 7.517488 4 Cl s 34 4.844571 2 Cl s 81 4.840530 4 Cl s 14 3.705914 1 C s 113 -3.112192 4 Cl dzz 61 -3.036877 2 Cl dxx 66 -3.039241 2 Cl dzz 108 -2.958672 4 Cl dxx 64 -2.940905 2 Cl dyy Vector 100 Occ=0.000000D+00 E= 4.571995D+00 MO Center= 9.7D-02, -3.6D-02, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.188229 2 Cl s 82 -8.194586 4 Cl s 34 4.698406 2 Cl s 81 -4.702569 4 Cl s 108 3.093196 4 Cl dxx 111 3.101020 4 Cl dyy 64 -3.071245 2 Cl dyy 66 -3.025269 2 Cl dzz 61 -2.957616 2 Cl dxx 51 -2.857244 2 Cl s Vector 101 Occ=0.000000D+00 E= 4.772963D+00 MO Center= -9.3D-01, 6.2D-01, -5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -1.873969 2 Cl s 82 -1.874658 4 Cl s 10 1.712736 1 C s 34 -1.203998 2 Cl s 69 -1.209860 3 H s 81 -1.204380 4 Cl s 19 0.986676 1 C dxy 72 -0.842483 3 H py 22 0.745457 1 C dyz 71 0.735659 3 H px Vector 102 Occ=0.000000D+00 E= 8.642315D+00 MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.675889 1 C s 10 6.561823 1 C s 18 -3.208190 1 C dxx 21 -3.204261 1 C dyy 23 -3.210451 1 C dzz 24 -2.486409 1 C dxx 27 -2.487903 1 C dyy 29 -2.494238 1 C dzz 2 -1.847783 1 C s 14 -1.639758 1 C s Vector 103 Occ=0.000000D+00 E= 1.433476D+01 MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.410289 2 Cl s 81 3.403942 4 Cl s 35 3.351486 2 Cl s 82 3.344891 4 Cl s 32 -2.231426 2 Cl s 79 -2.227260 4 Cl s 55 -1.807119 2 Cl dxx 58 -1.806612 2 Cl dyy 60 -1.805660 2 Cl dzz 102 -1.801759 4 Cl dxx Vector 104 Occ=0.000000D+00 E= 1.436835D+01 MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.530250 2 Cl s 82 -3.536503 4 Cl s 34 3.392565 2 Cl s 81 -3.398926 4 Cl s 32 -2.228844 2 Cl s 79 2.233007 4 Cl s 55 -1.822371 2 Cl dxx 107 1.829208 4 Cl dzz 58 -1.817495 2 Cl dyy 60 -1.818936 2 Cl dzz Vector 105 Occ=0.000000D+00 E= 2.589565D+01 MO Center= 1.5D-01, -6.3D-02, 7.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.257487 2 Cl py 37 2.234070 2 Cl py 87 2.228275 4 Cl py 84 2.205141 4 Cl py 43 -1.583690 2 Cl py 90 -1.563005 4 Cl py 86 0.957814 4 Cl px 83 0.947853 4 Cl px 39 0.910372 2 Cl px 36 0.900868 2 Cl px Vector 106 Occ=0.000000D+00 E= 2.591785D+01 MO Center= 1.4D-01, -6.2D-02, 8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.361234 4 Cl px 83 2.337212 4 Cl px 89 -1.659257 4 Cl px 41 -1.617602 2 Cl pz 38 -1.601127 2 Cl pz 39 -1.524554 2 Cl px 36 -1.509074 2 Cl px 44 1.136923 2 Cl pz 42 1.071025 2 Cl px 40 -0.988853 2 Cl py Vector 107 Occ=0.000000D+00 E= 2.599520D+01 MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.372028 4 Cl py 84 2.349678 4 Cl py 40 -2.011353 2 Cl py 37 -1.992328 2 Cl py 90 -1.678444 4 Cl py 43 1.421497 2 Cl py 41 1.371580 2 Cl pz 38 1.358767 2 Cl pz 44 -0.972983 2 Cl pz 93 0.903364 4 Cl py Vector 108 Occ=0.000000D+00 E= 2.610634D+01 MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.248200 4 Cl px 83 2.229457 4 Cl px 41 1.935060 2 Cl pz 38 1.918805 2 Cl pz 89 -1.605705 4 Cl px 39 1.401209 2 Cl px 36 1.389683 2 Cl px 44 -1.379279 2 Cl pz 42 -1.004180 2 Cl px 87 -0.961098 4 Cl py Vector 109 Occ=0.000000D+00 E= 2.677860D+01 MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.477583 4 Cl pz 88 2.481595 4 Cl pz 36 -1.934894 2 Cl px 39 -1.937985 2 Cl px 91 -1.888593 4 Cl pz 42 1.474907 2 Cl px 94 1.322795 4 Cl pz 38 1.226427 2 Cl pz 41 1.228424 2 Cl pz 45 -1.028905 2 Cl px Vector 110 Occ=0.000000D+00 E= 2.749961D+01 MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 2.536625 4 Cl pz 88 2.525733 4 Cl pz 91 -2.009556 4 Cl pz 36 1.855633 2 Cl px 39 1.847595 2 Cl px 38 -1.554983 2 Cl pz 94 1.556276 4 Cl pz 41 -1.548456 2 Cl pz 42 -1.471750 2 Cl px 44 1.229016 2 Cl pz Vector 111 Occ=0.000000D+00 E= 3.404456D+01 MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.729372 1 C s 6 5.358809 1 C s 2 -4.391864 1 C s 29 -2.784820 1 C dzz 24 -2.715289 1 C dxx 27 -2.671340 1 C dyy 18 -2.642504 1 C dxx 23 -2.649444 1 C dzz 21 -2.635074 1 C dyy 1 2.513425 1 C s Vector 112 Occ=0.000000D+00 E= 2.213405D+02 MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.400196 2 Cl s 78 1.397726 4 Cl s 32 -1.247742 2 Cl s 79 -1.245540 4 Cl s 30 -1.100747 2 Cl s 77 -1.098806 4 Cl s 34 0.776321 2 Cl s 35 0.773282 2 Cl s 81 0.774958 4 Cl s 82 0.771863 4 Cl s Vector 113 Occ=0.000000D+00 E= 2.213682D+02 MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.397949 2 Cl s 78 -1.400418 4 Cl s 32 -1.246785 2 Cl s 79 1.248985 4 Cl s 30 -1.098852 2 Cl s 77 1.100793 4 Cl s 35 0.806298 2 Cl s 82 -0.807666 4 Cl s 34 0.770727 2 Cl s 81 -0.772095 4 Cl s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 10 11 8 overlap 1.000 1.000 1.000 1.000 1.000 0.987 0.987 0.984 0.984 0.997 alpha 11 12 13 14 15 16 17 18 19 20 beta 9 12 13 14 15 16 17 19 18 20 overlap 0.997 0.999 1.000 0.996 0.996 0.999 0.973 0.961 0.998 0.961 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.953 0.991 0.986 0.998 0.977 0.983 0.994 0.983 0.999 0.986 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 35 34 36 37 38 39 41 overlap 0.961 0.953 0.946 0.729 0.724 0.993 0.997 0.998 0.976 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 45 46 47 48 49 52 overlap 0.994 0.965 0.969 0.986 0.991 0.970 0.993 0.998 0.977 0.932 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 53 54 55 56 57 58 59 60 overlap 0.994 0.993 0.972 0.982 0.988 0.999 1.000 0.995 0.994 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 87 86 88 89 90 overlap 0.999 1.000 0.997 0.995 1.000 0.808 1.000 0.809 0.993 0.985 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 0.993 0.856 0.855 0.712 0.999 0.718 0.999 1.000 0.997 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 alpha 111 112 113 beta 111 112 113 overlap 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7558 (Exact = 0.7500) center of mass -------------- x = 0.03414429 y = -0.02343879 z = 0.02134578 moments of inertia (a.u.) ------------------ 460.645042279439 57.343366503419 181.125852268038 57.343366503419 546.826069133926 -94.141461453442 181.125852268038 -94.141461453442 144.847354389493 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 -0.282134 0.333568 -0.623494 0.007792 1 0 1 0 0.345022 0.164117 0.177476 0.003429 1 0 0 1 -0.209130 0.116236 -0.328763 0.003397 2 2 0 0 -22.715048 -42.459087 -39.411928 59.155968 2 1 1 0 -1.079378 14.324977 14.633887 -30.038242 2 1 0 1 0.458104 43.335867 43.278142 -86.155904 2 0 2 0 -23.209085 -20.287800 -18.774591 15.853305 2 0 1 1 -0.488800 -22.689091 -22.190253 44.390544 2 0 0 2 -22.823412 -118.287901 -115.419510 210.883999 Task times cpu: 22.8s wall: 22.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-98961.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 0.32719780528830839 Task times cpu: 1.0s wall: 1.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-98961.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 7.0140857316833491E-002 Task times cpu: 1.0s wall: 1.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-98961.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 0.22025502003679126 Task times cpu: 1.1s wall: 1.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-98961.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 0.29649642362127315 Task times cpu: 1.6s wall: 1.6s 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: 5827 5827 7.42e+06 5.46e+04 9.70e+04 0 0 3.88e+04 number of processes/call 1.06e+00 1.63e+00 1.08e+00 0.00e+00 0.00e+00 bytes total: 7.34e+09 1.83e+08 8.75e+08 0.00e+00 0.00e+00 3.10e+05 bytes remote: 3.91e+09 5.43e+07 1.71e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 2534344 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 57 current total bytes 0 0 maximum total bytes 80136 33234408 maximum total K-bytes 81 33235 maximum total M-bytes 1 34 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: 593.0s wall: 594.6s # MYMACHINENAME: Eric Bylaska - we23441.emsl.pnl.gov :MYMACHINENAME