nwout file for Id=80978 bylaska@archive.emsl.pnl.gov:chemdb2/48/8/nwchemarrows-2025-4-21-19-27-189260.out-100581-2025-4-26-10:38:46 argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189260/nwchemarrows-2025-4-21-19-27-189260.nw NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189260 scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189260 ######################### START NWCHEM INPUT DECK - NWJOB 189260 ######################## # # NWChemJobId: 67ff4d817c6e3653abb215ff # # NWChem Input Generation (tnt_submit5) - The current time is Tue Apr 15 23:25:51 2025 # - adding tag osmiles:CC(Cl)(C)C:osmiles to input deck. # # - pubchem_synonyms = ['2-Chloro-2-methylpropane', '507-20-0', 'tert-Butyl chloride', 'Propane, 2-chloro-2-methyl-', 'T-BUTYL CHLORIDE', 'Trimethylchloromethane', 'tert-Butylchloride', 'Chlorotrimethylmethane', '2-Chloroisobutane', 't-Butylchloride', '2 # # - queue_number = 189260 # - mformula = C4Cl1H9 # - name = CC(C)(C)Cl # - smiles = CC(Cl)(C)C # - csmiles = CC(Cl)(C)C # - InChI = InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3 # - InChIKey = NBRKLOOSMBRFMH-UHFFFAOYSA-N # - pubchem_cid = 10486 # - pubchem_smiles = CC(C)(C)Cl # - pubchem_iupac = 2-chloro-2-methylpropane # - pubchem_synonym0 = 2-Chloro-2-methylpropane # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # Cl H # H # # # # \ | | # \ | | H # \ | | # \ | | __ # | / | _/ # \ | | __/ # \ | | _/ # \ | | _/ # \______________________________________\/ # __/| | \ # __/ | | \ # __/ | | \ # __/ | | | # | | \ # H | | \ # | | \ # | | \ # | | # | # | H # | # H _______________ H # _/ \ # _/ \ # _/ \ # _/ | # __/ \ # \ # H \ # \ # # # # H # # # # # title "swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1" #machinejob:Shirky #vtag= osmiles:CC(Cl)(C)C:osmiles echo start dft-b3lyp-189260 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym C -1.646159 -0.219390 0.178900 C -0.124550 -0.272928 0.222685 Cl 0.498429 1.092421 -0.890949 C 0.415329 0.013831 1.617853 C 0.415238 -1.582031 -0.338602 H -2.016201 0.739783 0.536686 H -2.052980 -1.005169 0.819855 H -2.015945 -0.377291 -0.832657 H 0.061008 0.974789 1.986533 H 1.503829 0.020997 1.624314 H 0.072896 -0.764652 2.303770 H 0.060742 -1.750121 -1.353988 H 0.072788 -2.410317 0.286244 H 1.503734 -1.587037 -0.346939 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 1 xc b3lyp 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 2.096000 1.750000 2.096000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-189260.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 25 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-189260.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 26 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 189260 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 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 = bsc120c-pg0-2 program = /opt/nwchem/bin/nwchem date = Sat Apr 26 16:13:09 2025 compiled = Sun_Oct_20_01:57:29_2024 source = /nwchem nwchem branch = 7.2.3 nwchem revision = v7.2.0-beta1-1251-g8b10b93970 ga revision = v5.8.2-185-g339b4f1e use scalapack = T input = /anfhome/eric.bylaska/Work/SNWC/arrows-189260/nwchemarrows-2025-4-21-19-27-189260.nw prefix = dft-b3lyp-189260. data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.db status = startup nproc = 119 time left = -1s Memory information ------------------ heap = 96847644 doubles = 738.9 Mbytes stack = 96847645 doubles = 738.9 Mbytes global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) total = 249036800 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189260 0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189260 NWChem Input Module ------------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 -------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ 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 -1.64660524 -0.22037062 0.17964598 2 C 6.0000 -0.12499624 -0.27390862 0.22343098 3 Cl 17.0000 0.49798276 1.09144038 -0.89020302 4 C 6.0000 0.41488276 0.01285038 1.61859898 5 C 6.0000 0.41479176 -1.58301162 -0.33785602 6 H 1.0000 -2.01664724 0.73880238 0.53743198 7 H 1.0000 -2.05342624 -1.00614962 0.82060098 8 H 1.0000 -2.01639124 -0.37827162 -0.83191102 9 H 1.0000 0.06056176 0.97380838 1.98727898 10 H 1.0000 1.50338276 0.02001638 1.62505998 11 H 1.0000 0.07244976 -0.76563262 2.30451598 12 H 1.0000 0.06029576 -1.75110162 -1.35324202 13 H 1.0000 0.07234176 -2.41129762 0.28698998 14 H 1.0000 1.50328776 -1.58801762 -0.34619302 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 239.7543506890 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 1.52318 2 Stretch 1 6 1.08856 3 Stretch 1 7 1.09260 4 Stretch 1 8 1.08854 5 Stretch 2 3 1.86881 6 Stretch 2 4 1.52322 7 Stretch 2 5 1.52321 8 Stretch 4 9 1.08854 9 Stretch 4 10 1.08854 10 Stretch 4 11 1.09260 11 Stretch 5 12 1.08855 12 Stretch 5 13 1.09259 13 Stretch 5 14 1.08854 14 Bend 1 2 3 106.87007 15 Bend 1 2 4 111.94891 16 Bend 1 2 5 111.93940 17 Bend 2 1 6 111.16842 18 Bend 2 1 7 109.25763 19 Bend 2 1 8 111.15988 20 Bend 2 4 9 111.16451 21 Bend 2 4 10 111.16746 22 Bend 2 4 11 109.25604 23 Bend 2 5 12 111.16348 24 Bend 2 5 13 109.25204 25 Bend 2 5 14 111.16998 26 Bend 3 2 4 106.86490 27 Bend 3 2 5 106.86902 28 Bend 4 2 5 111.94440 29 Bend 6 1 7 108.31945 30 Bend 6 1 8 108.52817 31 Bend 7 1 8 108.32063 32 Bend 9 4 10 108.52195 33 Bend 9 4 11 108.32193 34 Bend 10 4 11 108.32234 35 Bend 12 5 13 108.31994 36 Bend 12 5 14 108.52951 37 Bend 13 5 14 108.31914 38 Torsion 1 2 4 9 -56.18071 39 Torsion 1 2 4 10 -177.19215 40 Torsion 1 2 4 11 63.31240 41 Torsion 1 2 5 12 56.16850 42 Torsion 1 2 5 13 -63.31894 43 Torsion 1 2 5 14 177.19058 44 Torsion 3 2 1 6 -60.50455 45 Torsion 3 2 1 7 -179.99804 46 Torsion 3 2 1 8 60.51230 47 Torsion 3 2 4 9 60.50588 48 Torsion 3 2 4 10 -60.50556 49 Torsion 3 2 4 11 179.99899 50 Torsion 3 2 5 12 -60.51542 51 Torsion 3 2 5 13 179.99714 52 Torsion 3 2 5 14 60.50666 53 Torsion 4 2 1 6 56.17892 54 Torsion 4 2 1 7 -63.31457 55 Torsion 4 2 1 8 177.19577 56 Torsion 4 2 5 12 -177.19582 57 Torsion 4 2 5 13 63.31674 58 Torsion 4 2 5 14 -56.17374 59 Torsion 5 2 1 6 -177.18784 60 Torsion 5 2 1 7 63.31867 61 Torsion 5 2 1 8 -56.17099 62 Torsion 5 2 4 9 177.18876 63 Torsion 5 2 4 10 56.17732 64 Torsion 5 2 4 11 -63.31813 XYZ format geometry ------------------- 14 geometry C -1.64660524 -0.22037062 0.17964598 C -0.12499624 -0.27390862 0.22343098 Cl 0.49798276 1.09144038 -0.89020302 C 0.41488276 0.01285038 1.61859898 C 0.41479176 -1.58301162 -0.33785602 H -2.01664724 0.73880238 0.53743198 H -2.05342624 -1.00614962 0.82060098 H -2.01639124 -0.37827162 -0.83191102 H 0.06056176 0.97380838 1.98727898 H 1.50338276 0.02001638 1.62505998 H 0.07244976 -0.76563262 2.30451598 H 0.06029576 -1.75110162 -1.35324202 H 0.07234176 -2.41129762 0.28698998 H 1.50328776 -1.58801762 -0.34619302 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.87839 | 1.52318 3 Cl | 2 C | 3.53154 | 1.86881 4 C | 2 C | 2.87847 | 1.52322 5 C | 2 C | 2.87845 | 1.52321 6 H | 1 C | 2.05707 | 1.08856 7 H | 1 C | 2.06472 | 1.09260 8 H | 1 C | 2.05704 | 1.08854 9 H | 4 C | 2.05703 | 1.08854 10 H | 4 C | 2.05705 | 1.08854 11 H | 4 C | 2.06472 | 1.09260 12 H | 5 C | 2.05705 | 1.08855 13 H | 5 C | 2.06470 | 1.09259 14 H | 5 C | 2.05704 | 1.08854 ------------------------------------------------------------------------------ number of included internuclear distances: 13 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 6 H | 111.17 2 C | 1 C | 7 H | 109.26 2 C | 1 C | 8 H | 111.16 6 H | 1 C | 7 H | 108.32 6 H | 1 C | 8 H | 108.53 7 H | 1 C | 8 H | 108.32 1 C | 2 C | 3 Cl | 106.87 1 C | 2 C | 4 C | 111.95 1 C | 2 C | 5 C | 111.94 3 Cl | 2 C | 4 C | 106.86 3 Cl | 2 C | 5 C | 106.87 4 C | 2 C | 5 C | 111.94 2 C | 4 C | 9 H | 111.16 2 C | 4 C | 10 H | 111.17 2 C | 4 C | 11 H | 109.26 9 H | 4 C | 10 H | 108.52 9 H | 4 C | 11 H | 108.32 10 H | 4 C | 11 H | 108.32 2 C | 5 C | 12 H | 111.16 2 C | 5 C | 13 H | 109.25 2 C | 5 C | 14 H | 111.17 12 H | 5 C | 13 H | 108.32 12 H | 5 C | 14 H | 108.53 13 H | 5 C | 14 H | 108.32 ------------------------------------------------------------------------------ number of included internuclear angles: 24 ============================================================================== library name resolved from: environment library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 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=b3lyp formula=C4Cl1H9 charge=0 mult=1 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 -1.64660524 -0.22037062 0.17964598 2 C 6.0000 -0.12499624 -0.27390862 0.22343098 3 Cl 17.0000 0.49798276 1.09144038 -0.89020302 4 C 6.0000 0.41488276 0.01285038 1.61859898 5 C 6.0000 0.41479176 -1.58301162 -0.33785602 6 H 1.0000 -2.01664724 0.73880238 0.53743198 7 H 1.0000 -2.05342624 -1.00614962 0.82060098 8 H 1.0000 -2.01639124 -0.37827162 -0.83191102 9 H 1.0000 0.06056176 0.97380838 1.98727898 10 H 1.0000 1.50338276 0.02001638 1.62505998 11 H 1.0000 0.07244976 -0.76563262 2.30451598 12 H 1.0000 0.06029576 -1.75110162 -1.35324202 13 H 1.0000 0.07234176 -2.41129762 0.28698998 14 H 1.0000 1.50328776 -1.58801762 -0.34619302 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 239.7543506890 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d 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: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 243 number of shells: 113 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 689 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: -614.65288273 Non-variational initial energy ------------------------------ Total energy = -617.787642 1-e energy = -1317.261930 2-e energy = 459.719937 HOMO = -0.387314 LUMO = 0.021984 Time after variat. SCF: 4.6 Time prior to 1st pass: 4.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.85 96846004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.0710866622 -8.58D+02 5.30D-03 1.46D+00 5.3 d= 0,ls=0.0,diis 2 -618.0902052252 -1.91D-02 4.62D-03 5.00D-01 5.8 d= 0,ls=0.0,diis 3 -618.1071463880 -1.69D-02 2.31D-03 3.22D-01 6.3 d= 0,ls=0.0,diis 4 -618.1470628271 -3.99D-02 4.16D-04 3.53D-03 6.7 d= 0,ls=0.0,diis 5 -618.1474654303 -4.03D-04 1.06D-04 3.57D-04 7.1 Resetting Diis d= 0,ls=0.0,diis 6 -618.1475069932 -4.16D-05 3.00D-05 7.17D-06 7.5 d= 0,ls=0.0,diis 7 -618.1475078419 -8.49D-07 1.05D-05 7.45D-07 8.0 d= 0,ls=0.0,diis 8 -618.1475078163 2.56D-08 4.38D-06 9.89D-07 8.4 Total DFT energy = -618.147507816254 One electron energy = -1322.590028095301 Coulomb energy = 518.046014113643 Exchange-Corr. energy = -53.357844523569 Nuclear repulsion energy = 239.754350688972 Numeric. integr. density = 49.999980742115 Total iterative time = 3.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015265D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.653933 3 Cl s 59 0.411634 3 Cl s Vector 2 Occ=2.000000D+00 E=-1.025214D+01 MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565387 2 C s 31 0.453114 2 C s 39 0.109578 2 C s 43 -0.076944 2 C s 56 -0.027741 2 C dyy 58 -0.027365 2 C dzz 53 -0.026851 2 C dxx Vector 3 Occ=2.000000D+00 E=-1.017637D+01 MO Center= -1.3D+00, -3.2D-01, 2.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.510073 1 C s 2 0.408787 1 C s 96 -0.174277 4 C s 125 -0.169942 5 C s 97 -0.139670 4 C s 126 -0.136195 5 C s 10 0.057062 1 C s 6 0.029029 1 C s Vector 4 Occ=2.000000D+00 E=-1.017637D+01 MO Center= 4.1D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.399985 4 C s 125 -0.399282 5 C s 97 0.320559 4 C s 126 -0.319995 5 C s 105 0.045975 4 C s 134 -0.045976 5 C s Vector 5 Occ=2.000000D+00 E=-1.017636D+01 MO Center= 3.3D-02, -6.9D-01, 5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.362108 5 C s 96 0.359259 4 C s 126 0.290208 5 C s 97 0.287925 4 C s 1 0.243393 1 C s 2 0.195067 1 C s 39 0.034472 2 C s 134 0.032236 5 C s 105 0.031906 4 C s Vector 6 Occ=2.000000D+00 E=-9.441103D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.612212 3 Cl s 61 0.500736 3 Cl s 60 -0.327278 3 Cl s 59 -0.121773 3 Cl s Vector 7 Occ=2.000000D+00 E=-7.204991D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.901202 3 Cl py 67 -0.735041 3 Cl pz 65 0.411214 3 Cl px 69 0.243701 3 Cl py 70 -0.198768 3 Cl pz 68 0.111199 3 Cl px 72 0.038649 3 Cl py 73 -0.031523 3 Cl pz Vector 8 Occ=2.000000D+00 E=-7.196010D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.840650 3 Cl py 67 0.744661 3 Cl pz 65 -0.511266 3 Cl px 69 0.227246 3 Cl py 70 0.201298 3 Cl pz 68 -0.138206 3 Cl px 72 0.035535 3 Cl py 73 0.031478 3 Cl pz Vector 9 Occ=2.000000D+00 E=-7.196010D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.044987 3 Cl px 67 0.653777 3 Cl pz 68 0.282483 3 Cl px 70 0.176730 3 Cl pz 66 0.056413 3 Cl py 71 0.044173 3 Cl px 73 0.027636 3 Cl pz Vector 10 Occ=2.000000D+00 E=-8.673465D-01 MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.396485 3 Cl s 35 0.331346 2 C s 62 -0.224016 3 Cl s 43 -0.165610 2 C s 64 0.152345 3 Cl s 6 0.144661 1 C s 101 0.144639 4 C s 130 0.144649 5 C s 61 -0.124652 3 Cl s 80 0.124036 3 Cl s Vector 11 Occ=2.000000D+00 E=-7.670369D-01 MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.562111 3 Cl s 62 -0.313987 3 Cl s 64 0.235500 3 Cl s 43 0.185788 2 C s 61 -0.174131 3 Cl s 6 -0.153888 1 C s 101 -0.153827 4 C s 130 -0.153899 5 C s 35 -0.126602 2 C s 39 -0.102920 2 C s Vector 12 Occ=2.000000D+00 E=-7.078941D-01 MO Center= -2.3D-01, -1.7D-01, 9.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.363269 4 C s 6 -0.256193 1 C s 97 -0.130993 4 C s 105 0.121945 4 C s 130 -0.107018 5 C s 2 0.092381 1 C s 96 -0.087497 4 C s 10 -0.085993 1 C s 195 0.083951 10 H s 38 0.081388 2 C pz Vector 13 Occ=2.000000D+00 E=-7.078846D-01 MO Center= -3.0D-01, -9.8D-01, -4.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.357657 5 C s 6 -0.271529 1 C s 126 -0.128966 5 C s 134 0.120034 5 C s 2 0.097909 1 C s 10 -0.091116 1 C s 101 -0.086137 4 C s 125 -0.086143 5 C s 235 0.083465 14 H s 36 0.078800 2 C px Vector 14 Occ=2.000000D+00 E=-5.579134D-01 MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.434977 2 C s 35 -0.371934 2 C s 63 0.168352 3 Cl s 6 0.131664 1 C s 101 0.131662 4 C s 130 0.131651 5 C s 7 -0.118456 1 C px 31 0.114650 2 C s 64 0.114157 3 Cl s 80 -0.112483 3 Cl s Vector 15 Occ=2.000000D+00 E=-4.754133D-01 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.167290 3 Cl s 75 0.132648 3 Cl py 63 0.129717 3 Cl s 103 -0.117216 4 C py 37 -0.115048 2 C py 133 0.113523 5 C pz 76 -0.108184 3 Cl pz 8 -0.104452 1 C py 38 0.093866 2 C pz 41 -0.091528 2 C py Vector 16 Occ=2.000000D+00 E=-4.609980D-01 MO Center= -3.0D-01, -5.5D-01, 2.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 0.141642 5 C px 104 -0.134870 4 C pz 38 0.134178 2 C pz 9 0.127006 1 C pz 155 0.123215 6 H s 235 0.123754 14 H s 105 -0.117602 4 C s 127 0.101076 5 C px 100 -0.093676 4 C pz 42 0.092570 2 C pz Vector 17 Occ=2.000000D+00 E=-4.609815D-01 MO Center= -1.3D-01, -4.0D-01, 5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.144886 4 C px 36 0.140616 2 C px 132 0.123341 5 C py 195 0.118906 10 H s 185 -0.117901 9 H s 7 -0.116414 1 C px 98 0.103778 4 C px 134 -0.102525 5 C s 10 0.101199 1 C s 40 0.097004 2 C px Vector 18 Occ=2.000000D+00 E=-4.106375D-01 MO Center= -2.8D-01, -3.3D-01, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 -0.185654 11 H s 103 0.181128 4 C py 8 -0.151778 1 C py 204 -0.132401 11 H s 99 0.129882 4 C py 165 0.129969 7 H s 107 0.120413 4 C py 4 -0.109594 1 C py 12 -0.100970 1 C py 104 -0.095625 4 C pz Vector 19 Occ=2.000000D+00 E=-4.106262D-01 MO Center= -3.6D-01, -1.1D+00, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.182233 13 H s 133 0.158457 5 C pz 9 -0.142322 1 C pz 165 -0.139327 7 H s 224 0.129960 13 H s 132 -0.127150 5 C py 129 0.113664 5 C pz 137 0.107007 5 C pz 5 -0.102952 1 C pz 164 -0.099361 7 H s Vector 20 Occ=2.000000D+00 E=-3.836221D-01 MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.146156 4 C px 131 -0.146199 5 C px 9 0.138714 1 C pz 155 0.122094 6 H s 175 -0.122079 8 H s 185 -0.122058 9 H s 195 0.122070 10 H s 215 0.122078 12 H s 235 -0.122089 14 H s 8 0.113184 1 C py Vector 21 Occ=2.000000D+00 E=-3.620194D-01 MO Center= -1.7D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.165800 2 C px 7 0.155460 1 C px 102 0.141785 4 C px 38 -0.127903 2 C pz 40 -0.127625 2 C px 175 -0.123126 8 H s 104 0.118606 4 C pz 195 0.116235 10 H s 32 -0.110973 2 C px 215 -0.110967 12 H s Vector 22 Occ=2.000000D+00 E=-3.620099D-01 MO Center= -2.1D-01, -3.8D-01, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.141421 2 C py 155 -0.131155 6 H s 185 -0.129421 9 H s 133 -0.128737 5 C pz 132 -0.119767 5 C py 131 0.113408 5 C px 38 0.111548 2 C pz 36 -0.110587 2 C px 41 0.108862 2 C py 103 -0.108634 4 C py Vector 23 Occ=2.000000D+00 E=-3.523518D-01 MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.279371 3 Cl py 76 -0.227824 3 Cl pz 66 -0.181838 3 Cl py 67 0.148287 3 Cl pz 64 0.145625 3 Cl s 78 0.143907 3 Cl py 72 0.136941 3 Cl py 37 -0.132890 2 C py 80 -0.129142 3 Cl s 74 0.127536 3 Cl px Vector 24 Occ=2.000000D+00 E=-2.928432D-01 MO Center= 3.6D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.503611 3 Cl px 77 0.353455 3 Cl px 65 -0.313620 3 Cl px 71 0.237655 3 Cl px 75 -0.129049 3 Cl py 76 0.123549 3 Cl pz 14 -0.093577 1 C s 7 0.091122 1 C px 78 -0.090572 3 Cl py 36 -0.087456 2 C px Vector 25 Occ=2.000000D+00 E=-2.928411D-01 MO Center= 4.5D-01, 8.7D-01, -7.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.410958 3 Cl pz 75 0.341271 3 Cl py 79 0.288431 3 Cl pz 67 -0.255922 3 Cl pz 78 0.239521 3 Cl py 66 -0.212525 3 Cl py 73 0.193933 3 Cl pz 72 0.161047 3 Cl py 132 0.089051 5 C py 104 0.084013 4 C pz Vector 26 Occ=0.000000D+00 E=-1.404649D-02 MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.947005 2 C s 14 -3.532918 1 C s 109 -3.532749 4 C s 138 -3.533155 5 C s 80 -1.213571 3 Cl s 167 0.855045 7 H s 207 0.854992 11 H s 227 0.855041 13 H s 157 0.560959 6 H s 177 0.560894 8 H s Vector 27 Occ=0.000000D+00 E=-1.903609D-03 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.912383 3 Cl s 43 -1.359732 2 C s 45 -1.366043 2 C py 14 -1.165682 1 C s 109 -1.165525 4 C s 138 -1.165708 5 C s 46 1.114265 2 C pz 82 -0.805397 3 Cl py 83 0.656903 3 Cl pz 44 -0.623259 2 C px Vector 28 Occ=0.000000D+00 E= 1.437251D-02 MO Center= -4.4D-01, -5.6D-01, 1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.235231 4 C s 14 -3.310365 1 C s 207 -1.665351 11 H s 197 -1.489632 10 H s 177 1.320269 8 H s 167 1.301788 7 H s 187 -1.263737 9 H s 138 -0.924506 5 C s 157 0.831677 6 H s 217 0.657977 12 H s Vector 29 Occ=0.000000D+00 E= 1.437384D-02 MO Center= -3.5D-01, -1.2D+00, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.356076 5 C s 14 -2.978571 1 C s 227 -1.713138 13 H s 237 -1.492140 14 H s 109 -1.377280 4 C s 217 -1.340145 12 H s 157 1.240087 6 H s 167 1.171555 7 H s 187 0.795110 9 H s 177 0.696703 8 H s Vector 30 Occ=0.000000D+00 E= 2.775300D-02 MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.551592 2 C s 14 -1.754890 1 C s 109 -1.753977 4 C s 138 -1.753869 5 C s 167 -1.466436 7 H s 207 -1.467131 11 H s 227 -1.466568 13 H s 157 0.918500 6 H s 177 0.918534 8 H s 187 0.918744 9 H s Vector 31 Occ=0.000000D+00 E= 3.731686D-02 MO Center= -4.3D-01, -7.0D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.817541 4 C s 14 -4.797930 1 C s 138 -4.018961 5 C s 237 2.623832 14 H s 217 -2.553519 12 H s 157 2.482418 6 H s 177 -2.398567 8 H s 46 -2.338971 2 C pz 207 -1.978615 11 H s 112 -1.642237 4 C pz Vector 32 Occ=0.000000D+00 E= 3.732000D-02 MO Center= 7.9D-02, -7.6D-02, 8.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -7.863073 5 C s 14 7.413141 1 C s 187 2.899959 9 H s 197 -2.907730 10 H s 44 2.420127 2 C px 227 1.764549 13 H s 15 1.742299 1 C px 45 -1.712940 2 C py 167 -1.663780 7 H s 177 -1.644650 8 H s Vector 33 Occ=0.000000D+00 E= 5.043036D-02 MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.882319 2 C s 14 -7.317810 1 C s 109 -7.318855 4 C s 138 -7.318656 5 C s 140 -2.681525 5 C py 112 2.639493 4 C pz 15 -2.499448 1 C px 167 -0.872800 7 H s 207 -0.874427 11 H s 227 -0.872717 13 H s Vector 34 Occ=0.000000D+00 E= 5.226657D-02 MO Center= -2.4D-01, -5.3D-01, 1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 4.919551 11 H s 167 -3.006217 7 H s 187 -2.748323 9 H s 197 -2.605370 10 H s 157 2.082367 6 H s 227 -1.913884 13 H s 237 1.559429 14 H s 111 1.534380 4 C py 177 1.189528 8 H s 17 1.018119 1 C pz Vector 35 Occ=0.000000D+00 E= 5.226932D-02 MO Center= -6.4D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.576535 13 H s 167 -3.945390 7 H s 217 -2.706897 12 H s 177 2.487234 8 H s 237 -2.273802 14 H s 157 1.806837 6 H s 16 -1.361230 1 C py 141 -1.200114 5 C pz 139 0.948079 5 C px 140 0.925928 5 C py Vector 36 Occ=0.000000D+00 E= 7.847981D-02 MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.297933 2 C s 14 -8.029041 1 C s 109 -8.030344 4 C s 138 -8.029578 5 C s 45 -3.465459 2 C py 46 2.826934 2 C pz 141 -2.511177 5 C pz 111 2.337693 4 C py 167 2.319146 7 H s 207 2.319490 11 H s Vector 37 Occ=0.000000D+00 E= 7.895893D-02 MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.836340 6 H s 177 -4.837824 8 H s 187 -4.836913 9 H s 197 4.836183 10 H s 217 4.837207 12 H s 237 -4.837185 14 H s 110 -1.803868 4 C px 139 1.806127 5 C px 17 -1.713509 1 C pz 16 -1.396624 1 C py Vector 38 Occ=0.000000D+00 E= 9.226538D-02 MO Center= -2.6D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 19.075537 4 C s 138 -14.782542 5 C s 46 -11.320113 2 C pz 45 -7.932206 2 C py 112 -5.287862 4 C pz 14 -4.297552 1 C s 140 -3.887331 5 C py 139 3.256667 5 C px 44 -2.857114 2 C px 17 2.742301 1 C pz Vector 39 Occ=0.000000D+00 E= 9.226774D-02 MO Center= -2.8D-01, -5.9D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.550668 1 C s 138 -13.490194 5 C s 44 12.997548 2 C px 109 -6.053933 4 C s 15 5.903479 1 C px 45 -5.474256 2 C py 140 -3.989544 5 C py 141 -2.595191 5 C pz 187 -2.588565 9 H s 112 2.438033 4 C pz Vector 40 Occ=0.000000D+00 E= 1.072577D-01 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 15.427318 3 Cl s 43 -13.285716 2 C s 45 -8.948360 2 C py 46 7.301088 2 C pz 44 -4.083025 2 C px 82 -3.789353 3 Cl py 83 3.089870 3 Cl pz 81 -1.728969 3 Cl px 111 1.640458 4 C py 39 1.553806 2 C s Vector 41 Occ=0.000000D+00 E= 1.108770D-01 MO Center= 1.2D-01, 1.1D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.132704 13 H s 167 -2.959242 7 H s 140 1.574560 5 C py 81 1.179747 3 Cl px 207 -1.173076 11 H s 82 -1.140882 3 Cl py 138 -1.030368 5 C s 15 -1.006766 1 C px 44 -0.826991 2 C px 17 0.805307 1 C pz Vector 42 Occ=0.000000D+00 E= 1.108772D-01 MO Center= 1.1D-01, 4.0D-01, -3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 4.093889 11 H s 167 -3.062857 7 H s 112 -1.479147 4 C pz 83 1.243074 3 Cl pz 81 1.220302 3 Cl px 15 -1.041879 1 C px 227 -1.031627 13 H s 109 -1.022270 4 C s 46 -0.868618 2 C pz 44 -0.857605 2 C px Vector 43 Occ=0.000000D+00 E= 1.191339D-01 MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -13.174203 2 C s 14 12.302804 1 C s 109 12.305686 4 C s 138 12.303524 5 C s 157 -2.375026 6 H s 177 -2.374946 8 H s 187 -2.375357 9 H s 197 -2.375939 10 H s 217 -2.374587 12 H s 237 -2.374935 14 H s Vector 44 Occ=0.000000D+00 E= 1.363348D-01 MO Center= 1.2D-01, -4.9D-01, 1.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.317976 4 C s 14 -9.195267 1 C s 138 -9.117740 5 C s 207 -5.140933 11 H s 157 2.900511 6 H s 237 2.895776 14 H s 167 2.581609 7 H s 227 2.560385 13 H s 187 -2.265815 9 H s 197 -2.255461 10 H s Vector 45 Occ=0.000000D+00 E= 1.363371D-01 MO Center= -1.0D+00, -1.5D+00, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.839764 1 C s 138 -15.883776 5 C s 167 -4.446837 7 H s 227 4.459925 13 H s 177 -2.979834 8 H s 217 2.976156 12 H s 139 2.044106 5 C px 197 -2.046952 10 H s 187 2.036175 9 H s 16 -2.004438 1 C py Vector 46 Occ=0.000000D+00 E= 1.467986D-01 MO Center= -9.8D-01, -4.1D-01, -8.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 21.482213 4 C s 138 -13.580583 5 C s 46 -8.133000 2 C pz 14 -7.905415 1 C s 45 -5.039403 2 C py 112 -4.959584 4 C pz 177 -4.781086 8 H s 217 -4.505605 12 H s 141 -3.890674 5 C pz 157 3.652036 6 H s Vector 47 Occ=0.000000D+00 E= 1.468046D-01 MO Center= 9.0D-01, 2.4D-01, 9.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.261169 1 C s 138 -16.970249 5 C s 44 8.946604 2 C px 15 5.702311 1 C px 45 -4.790806 2 C py 197 -4.710007 10 H s 187 4.241359 9 H s 139 4.157247 5 C px 237 -4.045381 14 H s 109 -3.273804 4 C s Vector 48 Occ=0.000000D+00 E= 1.506339D-01 MO Center= -3.6D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.179150 2 C s 14 -13.268471 1 C s 109 -13.269828 4 C s 138 -13.277096 5 C s 140 -3.827482 5 C py 112 3.737698 4 C pz 45 -3.507009 2 C py 15 -3.483261 1 C px 46 2.858444 2 C pz 167 -2.764275 7 H s Vector 49 Occ=0.000000D+00 E= 1.517045D-01 MO Center= -6.6D-02, -3.7D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -10.882807 5 C s 14 9.930168 1 C s 227 -5.356599 13 H s 44 5.263111 2 C px 167 4.890941 7 H s 217 4.454256 12 H s 177 -4.409703 8 H s 140 -4.254117 5 C py 16 3.874040 1 C py 45 -3.867040 2 C py Vector 50 Occ=0.000000D+00 E= 1.517095D-01 MO Center= 2.3D-01, 4.0D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.020553 4 C s 14 -6.821684 1 C s 207 5.917084 11 H s 138 -5.194836 5 C s 46 -5.138149 2 C pz 111 4.740499 4 C py 187 -4.133442 9 H s 157 3.890587 6 H s 112 -3.827465 4 C pz 197 -3.826518 10 H s Vector 51 Occ=0.000000D+00 E= 1.538228D-01 MO Center= 4.9D-02, 1.1D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 4.706425 2 C pz 112 -4.510187 4 C pz 197 3.754036 10 H s 44 3.633981 2 C px 141 -3.612619 5 C pz 15 -3.456361 1 C px 17 -3.468483 1 C pz 177 -3.397352 8 H s 187 3.356855 9 H s 110 -3.306910 4 C px Vector 52 Occ=0.000000D+00 E= 1.538269D-01 MO Center= -9.2D-02, -2.0D-01, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -4.749236 2 C px 15 4.508529 1 C px 139 4.010996 5 C px 237 -3.898797 14 H s 157 3.777159 6 H s 45 3.740476 2 C py 140 -3.585817 5 C py 110 3.145898 4 C px 16 -2.944779 1 C py 217 -2.727872 12 H s Vector 53 Occ=0.000000D+00 E= 1.687825D-01 MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.771372 2 C s 45 6.439486 2 C py 46 -5.257800 2 C pz 44 2.940009 2 C px 140 -2.952605 5 C py 64 -2.864069 3 Cl s 112 2.541303 4 C pz 16 -2.395916 1 C py 111 -2.297774 4 C py 14 -2.095322 1 C s Vector 54 Occ=0.000000D+00 E= 1.747197D-01 MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 8.599268 6 H s 177 -8.598935 8 H s 187 -8.599224 9 H s 197 8.599010 10 H s 217 8.598874 12 H s 237 -8.600032 14 H s 110 -7.410324 4 C px 139 7.413717 5 C px 17 -7.032793 1 C pz 16 -5.738772 1 C py Vector 55 Occ=0.000000D+00 E= 1.835662D-01 MO Center= -2.6D-01, -4.6D-01, 1.4D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.876911 4 C s 14 -6.912158 1 C s 207 -6.293055 11 H s 46 -4.757992 2 C pz 167 4.016377 7 H s 138 -3.903635 5 C s 44 -3.851128 2 C px 187 3.143282 9 H s 111 -3.015041 4 C py 197 2.842282 10 H s Vector 56 Occ=0.000000D+00 E= 1.835716D-01 MO Center= -5.7D-01, -1.4D+00, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 10.285322 5 C s 14 -8.518441 1 C s 227 -5.954827 13 H s 167 4.944207 7 H s 44 -4.739306 2 C px 45 3.880960 2 C py 217 3.174266 12 H s 141 3.080567 5 C pz 177 -2.955054 8 H s 237 2.489953 14 H s Vector 57 Occ=0.000000D+00 E= 1.872954D-01 MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 89.015383 2 C s 14 -24.822587 1 C s 109 -24.823516 4 C s 138 -24.835781 5 C s 80 -16.093335 3 Cl s 15 -6.145838 1 C px 112 5.283937 4 C pz 140 -4.753370 5 C py 39 -4.325991 2 C s 82 3.353176 3 Cl py Vector 58 Occ=0.000000D+00 E= 2.278991D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.444718 4 C px 139 -2.437350 5 C px 17 2.318000 1 C pz 156 -2.213797 6 H s 176 2.214157 8 H s 186 2.215352 9 H s 196 -2.215416 10 H s 216 -2.212520 12 H s 236 2.212265 14 H s 16 1.887216 1 C py Vector 59 Occ=0.000000D+00 E= 2.332220D-01 MO Center= -1.3D-01, -3.2D-01, 4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 32.987524 4 C s 14 -18.714891 1 C s 138 -14.267613 5 C s 46 -10.620141 2 C pz 44 -7.465693 2 C px 112 -6.135577 4 C pz 45 -5.247402 2 C py 110 -4.928337 4 C px 111 -4.644490 4 C py 15 -4.568599 1 C px Vector 60 Occ=0.000000D+00 E= 2.332359D-01 MO Center= -2.3D-01, -4.7D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -29.834897 5 C s 14 27.282715 1 C s 44 10.883818 2 C px 45 -7.977586 2 C py 15 6.661754 1 C px 139 5.454596 5 C px 141 -4.535615 5 C pz 140 -4.478679 5 C py 16 -3.969596 1 C py 46 -3.703056 2 C pz Vector 61 Occ=0.000000D+00 E= 2.519173D-01 MO Center= 6.6D-02, -5.7D-01, 2.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 28.189161 5 C s 109 -21.181480 4 C s 46 11.726948 2 C pz 45 11.265807 2 C py 140 7.372101 5 C py 14 -7.005601 1 C s 112 6.104313 4 C pz 141 4.542131 5 C pz 139 -4.035310 5 C px 44 -3.758068 2 C px Vector 62 Occ=0.000000D+00 E= 2.519240D-01 MO Center= -4.4D-01, -2.5D-01, 3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 28.499820 1 C s 109 -20.304790 4 C s 44 15.278143 2 C px 15 9.467657 1 C px 138 -8.190925 5 C s 46 6.496203 2 C pz 112 5.877402 4 C pz 40 -2.912026 2 C px 110 2.837811 4 C px 10 -2.502019 1 C s Vector 63 Occ=0.000000D+00 E= 2.659022D-01 MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -32.726230 3 Cl s 43 30.113192 2 C s 45 14.519132 2 C py 46 -11.832131 2 C pz 44 6.618489 2 C px 82 6.608781 3 Cl py 83 -5.390946 3 Cl pz 10 -4.016628 1 C s 105 -4.017281 4 C s 134 -4.012935 5 C s Vector 64 Occ=0.000000D+00 E= 2.821090D-01 MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 47.231597 2 C s 14 -23.649827 1 C s 109 -23.633147 4 C s 138 -23.630060 5 C s 80 7.604259 3 Cl s 39 6.858086 2 C s 10 -5.165343 1 C s 105 -5.164118 4 C s 134 -5.164338 5 C s 140 -4.786354 5 C py Vector 65 Occ=0.000000D+00 E= 3.146445D-01 MO Center= -6.3D-01, -7.0D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.319631 1 C s 138 -19.485285 5 C s 44 -4.902447 2 C px 10 4.860025 1 C s 166 -4.626710 7 H s 156 -4.442938 6 H s 176 -4.393873 8 H s 134 -4.239664 5 C s 139 4.203819 5 C px 226 4.038204 13 H s Vector 66 Occ=0.000000D+00 E= 3.146479D-01 MO Center= 1.4D-01, -3.6D-01, 8.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 24.130430 4 C s 138 -14.532872 5 C s 14 -9.601587 1 C s 105 5.251858 4 C s 206 -5.001079 11 H s 186 -4.784494 9 H s 196 -4.769505 10 H s 46 4.502189 2 C pz 141 -3.938488 5 C pz 17 -3.761438 1 C pz Vector 67 Occ=0.000000D+00 E= 3.872389D-01 MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 61.707405 2 C s 80 -27.046735 3 Cl s 82 5.502176 3 Cl py 45 5.308421 2 C py 83 -4.502284 3 Cl pz 46 -4.332549 2 C pz 156 -3.572660 6 H s 176 -3.589661 8 H s 186 -3.579125 9 H s 196 -3.590157 10 H s Vector 68 Occ=0.000000D+00 E= 3.890044D-01 MO Center= -3.3D-03, -2.9D-01, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 4.685877 5 C s 227 -3.287121 13 H s 10 -3.053648 1 C s 140 -2.827405 5 C py 226 -2.790182 13 H s 167 2.167138 7 H s 141 2.034519 5 C pz 17 -2.001751 1 C pz 166 1.877890 7 H s 130 -1.607823 5 C s Vector 69 Occ=0.000000D+00 E= 3.890074D-01 MO Center= -8.6D-02, 1.0D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 4.456752 4 C s 10 -3.627763 1 C s 207 -3.149525 11 H s 206 -2.710273 11 H s 111 -2.543199 4 C py 167 2.545937 7 H s 16 2.398288 1 C py 112 2.246387 4 C pz 166 2.165139 7 H s 101 -1.530162 4 C s Vector 70 Occ=0.000000D+00 E= 4.078306D-01 MO Center= -3.3D-01, -2.6D-02, 3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 13.000032 5 C s 134 9.940279 5 C s 109 -7.342195 4 C s 14 -5.642119 1 C s 105 -5.622745 4 C s 45 4.855744 2 C py 10 -4.320007 1 C s 46 4.314535 2 C pz 44 -2.903997 2 C px 130 -2.801298 5 C s Vector 71 Occ=0.000000D+00 E= 4.078325D-01 MO Center= 9.4D-02, -5.0D-01, 4.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.756082 1 C s 109 -10.752172 4 C s 10 8.984815 1 C s 105 -8.232061 4 C s 44 6.049160 2 C px 46 3.734868 2 C pz 6 -2.532011 1 C s 216 2.404462 12 H s 40 2.316862 2 C px 101 2.319968 4 C s Vector 72 Occ=0.000000D+00 E= 4.141998D-01 MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.471531 2 C s 14 -12.809093 1 C s 109 -12.823371 4 C s 138 -12.806980 5 C s 80 11.264966 3 Cl s 45 -9.256930 2 C py 46 7.558202 2 C pz 39 -6.406320 2 C s 44 -4.222826 2 C px 64 4.107552 3 Cl s Vector 73 Occ=0.000000D+00 E= 4.375845D-01 MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.981478 2 C s 80 -15.340291 3 Cl s 39 -11.665008 2 C s 14 -4.576480 1 C s 109 -4.571596 4 C s 138 -4.579140 5 C s 10 3.362768 1 C s 105 3.364248 4 C s 134 3.362855 5 C s 35 3.188946 2 C s Vector 74 Occ=0.000000D+00 E= 4.621013D-01 MO Center= 3.9D-01, 6.5D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.951683 4 C s 138 -4.740936 5 C s 14 -4.240368 1 C s 46 -3.163013 2 C pz 105 -2.771859 4 C s 42 2.718291 2 C pz 44 -1.798962 2 C px 45 -1.761728 2 C py 197 -1.749933 10 H s 187 -1.735236 9 H s Vector 75 Occ=0.000000D+00 E= 4.621043D-01 MO Center= 1.2D-01, 4.6D-01, -6.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.917319 1 C s 138 -7.605808 5 C s 44 3.362864 2 C px 40 -2.889226 2 C px 10 -2.427860 1 C s 134 2.357887 5 C s 45 -2.123653 2 C py 41 1.826057 2 C py 177 -1.642012 8 H s 217 1.598877 12 H s Vector 76 Occ=0.000000D+00 E= 4.681418D-01 MO Center= -5.2D-03, -1.2D-02, 9.9D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.333569 2 C s 39 11.498852 2 C s 14 -10.139338 1 C s 109 -10.165035 4 C s 138 -10.151131 5 C s 10 -9.235201 1 C s 105 -9.227575 4 C s 134 -9.225522 5 C s 80 -8.784391 3 Cl s 6 2.877645 1 C s Vector 77 Occ=0.000000D+00 E= 4.774317D-01 MO Center= 4.3D-02, 1.3D-01, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 26.324445 4 C s 14 -15.067438 1 C s 138 -11.268751 5 C s 46 -9.972542 2 C pz 44 -7.086115 2 C px 45 -4.904880 2 C py 112 -4.336928 4 C pz 105 3.337691 4 C s 15 -2.616854 1 C px 10 -1.909206 1 C s Vector 78 Occ=0.000000D+00 E= 4.774525D-01 MO Center= 1.4D-01, 2.8D-01, -4.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 23.900578 5 C s 14 -21.707389 1 C s 44 -10.210868 2 C px 45 7.547489 2 C py 15 -3.771741 1 C px 140 3.771489 5 C py 46 3.541844 2 C pz 134 3.031783 5 C s 10 -2.749735 1 C s 109 -2.190884 4 C s Vector 79 Occ=0.000000D+00 E= 5.172521D-01 MO Center= -5.8D-02, -2.8D-02, -3.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.578277 4 C s 138 -8.353932 5 C s 46 -5.634155 2 C pz 14 -4.226405 1 C s 45 -3.592026 2 C py 112 -3.453699 4 C pz 141 -3.394955 5 C pz 111 -3.080109 4 C py 217 -2.868177 12 H s 177 -2.761962 8 H s Vector 80 Occ=0.000000D+00 E= 5.172598D-01 MO Center= 4.5D-02, -8.1D-04, 5.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.085743 1 C s 138 -9.700563 5 C s 44 6.255827 2 C px 15 4.277783 1 C px 139 3.457681 5 C px 45 -3.179519 2 C py 237 -2.795866 14 H s 197 -2.613191 10 H s 110 2.586060 4 C px 16 -2.466234 1 C py Vector 81 Occ=0.000000D+00 E= 5.217020D-01 MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -8.478588 2 C s 10 7.974962 1 C s 105 7.971026 4 C s 134 7.971900 5 C s 64 4.924965 3 Cl s 80 -3.254529 3 Cl s 39 -2.871126 2 C s 109 2.865910 4 C s 14 2.851327 1 C s 138 2.845964 5 C s Vector 82 Occ=0.000000D+00 E= 5.248724D-01 MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 4.006100 4 C px 139 -4.014046 5 C px 17 3.803936 1 C pz 16 3.107272 1 C py 141 -2.797321 5 C pz 157 -2.785513 6 H s 177 2.781093 8 H s 187 2.779689 9 H s 197 -2.778802 10 H s 217 -2.782654 12 H s Vector 83 Occ=0.000000D+00 E= 5.584163D-01 MO Center= -9.7D-02, -2.6D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 16.515201 4 C s 14 -9.307727 1 C s 138 -7.201962 5 C s 46 -5.720849 2 C pz 44 -3.992419 2 C px 105 -3.899659 4 C s 45 -2.842604 2 C py 176 -2.609118 8 H s 216 -2.556599 12 H s 10 2.202244 1 C s Vector 84 Occ=0.000000D+00 E= 5.584215D-01 MO Center= -2.3D-01, -4.6D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -14.915479 5 C s 14 13.699875 1 C s 44 5.876329 2 C px 45 -4.287221 2 C py 134 3.523580 5 C s 10 -3.237147 1 C s 156 2.485334 6 H s 236 -2.339263 14 H s 186 2.178031 9 H s 15 2.017650 1 C px Vector 85 Occ=0.000000D+00 E= 5.611226D-01 MO Center= -3.8D-01, -5.6D-01, 1.3D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -4.725680 11 H s 109 4.489068 4 C s 167 3.259449 7 H s 14 -3.096309 1 C s 107 2.474302 4 C py 111 -2.292637 4 C py 206 2.217007 11 H s 105 -2.027414 4 C s 12 -2.006739 1 C py 187 1.962890 9 H s Vector 86 Occ=0.000000D+00 E= 5.611312D-01 MO Center= -4.9D-01, -1.3D+00, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -4.610065 13 H s 138 4.364106 5 C s 167 3.574267 7 H s 14 -3.378893 1 C s 226 2.165038 13 H s 141 2.124699 5 C pz 137 -2.105519 5 C pz 134 -1.975765 5 C s 217 1.967253 12 H s 136 1.934082 5 C py Vector 87 Occ=0.000000D+00 E= 5.621764D-01 MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.126628 6 H s 177 -3.140864 8 H s 187 -3.128442 9 H s 197 3.133938 10 H s 217 3.139538 12 H s 237 -3.131575 14 H s 106 2.302460 4 C px 135 -2.301642 5 C px 13 2.190220 1 C pz 110 -1.847789 4 C px Vector 88 Occ=0.000000D+00 E= 5.755503D-01 MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.165189 2 C s 39 15.879010 2 C s 14 -9.974579 1 C s 109 -9.953941 4 C s 138 -9.956670 5 C s 10 -7.906084 1 C s 105 -7.908105 4 C s 134 -7.905871 5 C s 136 -3.328194 5 C py 108 3.224640 4 C pz Vector 89 Occ=0.000000D+00 E= 5.871083D-01 MO Center= -4.9D-01, -5.6D-01, 2.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.474057 1 C s 138 -9.183239 5 C s 10 5.643119 1 C s 134 -4.948436 5 C s 44 4.401049 2 C px 15 4.160824 1 C px 166 -2.751636 7 H s 40 -2.498457 2 C px 45 -2.491564 2 C py 140 -2.444688 5 C py Vector 90 Occ=0.000000D+00 E= 5.871125D-01 MO Center= 9.8D-02, -3.0D-01, 6.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.347252 4 C s 138 -6.795031 5 C s 105 6.111763 4 C s 14 -4.562254 1 C s 46 -4.047649 2 C pz 134 -3.661396 5 C s 112 -3.597170 4 C pz 206 -2.981628 11 H s 10 -2.457974 1 C s 45 -2.424922 2 C py Vector 91 Occ=0.000000D+00 E= 5.973391D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.360316 2 C s 80 -19.330976 3 Cl s 39 7.361644 2 C s 45 6.375410 2 C py 46 -5.198150 2 C pz 82 3.548958 3 Cl py 44 2.911910 2 C px 83 -2.894610 3 Cl pz 137 -2.233618 5 C pz 107 2.087763 4 C py Vector 92 Occ=0.000000D+00 E= 6.030586D-01 MO Center= -2.4D-01, -1.3D-01, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 3.369441 5 C s 138 2.404972 5 C s 45 -2.281086 2 C py 186 2.252629 9 H s 46 -2.159137 2 C pz 105 -2.133756 4 C s 156 2.125972 6 H s 226 -1.734378 13 H s 216 -1.713631 12 H s 140 -1.606961 5 C py Vector 93 Occ=0.000000D+00 E= 6.030653D-01 MO Center= 2.1D-02, -3.5D-01, 1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.176040 1 C s 44 -2.934113 2 C px 105 -2.652030 4 C s 14 2.259799 1 C s 196 2.214400 10 H s 176 -1.985966 8 H s 236 1.917766 14 H s 109 -1.890274 4 C s 187 1.666207 9 H s 157 -1.643136 6 H s Vector 94 Occ=0.000000D+00 E= 6.465554D-01 MO Center= -6.1D-01, -1.7D-01, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.277739 1 C s 109 -14.702664 4 C s 10 13.505474 1 C s 105 -9.316609 4 C s 138 -6.612702 5 C s 166 -5.424387 7 H s 156 -4.891395 6 H s 176 -4.476614 8 H s 134 -4.181351 5 C s 186 3.950604 9 H s Vector 95 Occ=0.000000D+00 E= 6.465629D-01 MO Center= 2.3D-01, -6.6D-01, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 20.766828 5 C s 109 -16.111317 4 C s 134 13.178959 5 C s 105 -10.209888 4 C s 226 -5.296440 13 H s 236 -4.865363 14 H s 14 -4.684068 1 C s 216 -4.277740 12 H s 196 4.196533 10 H s 206 4.098122 11 H s Vector 96 Occ=0.000000D+00 E= 6.594272D-01 MO Center= 3.3D-02, 7.2D-02, -5.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 44.780924 2 C s 64 -11.129894 3 Cl s 14 -10.242527 1 C s 109 -10.221440 4 C s 138 -10.254318 5 C s 39 5.176609 2 C s 45 -4.196640 2 C py 63 3.963171 3 Cl s 166 -3.554006 7 H s 206 -3.557171 11 H s Vector 97 Occ=0.000000D+00 E= 6.814867D-01 MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 62.489368 2 C s 39 -34.180780 2 C s 14 -17.264355 1 C s 109 -17.247247 4 C s 138 -17.259117 5 C s 80 -13.806036 3 Cl s 35 9.449416 2 C s 10 6.369524 1 C s 105 6.382568 4 C s 134 6.373792 5 C s Vector 98 Occ=0.000000D+00 E= 7.169788D-01 MO Center= -3.3D-01, -5.3D-01, 5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 -2.355077 4 C s 10 2.326164 1 C s 13 1.633559 1 C pz 106 1.580790 4 C px 107 1.544742 4 C py 44 1.454859 2 C px 12 -1.250542 1 C py 207 -1.210015 11 H s 167 1.195858 7 H s 205 1.039281 11 H s Vector 99 Occ=0.000000D+00 E= 7.169869D-01 MO Center= -2.3D-01, -6.8D-01, 4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.703086 5 C s 137 2.024863 5 C pz 107 1.451736 4 C py 12 1.427968 1 C py 135 -1.389037 5 C px 227 1.389831 13 H s 10 -1.379788 1 C s 105 -1.329314 4 C s 45 1.221918 2 C py 225 -1.191627 13 H s Vector 100 Occ=0.000000D+00 E= 7.200148D-01 MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.362503 2 C s 80 -23.133628 3 Cl s 39 6.540895 2 C s 45 5.683209 2 C py 14 5.190681 1 C s 109 5.194541 4 C s 138 5.185828 5 C s 46 -4.643481 2 C pz 156 -4.466907 6 H s 176 -4.468551 8 H s Vector 101 Occ=0.000000D+00 E= 7.916598D-01 MO Center= 1.4D-01, -4.4D-01, 3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -12.924638 4 C s 138 12.879259 5 C s 105 11.960345 4 C s 134 -11.917273 5 C s 42 -4.467769 2 C pz 41 -3.635917 2 C py 108 -3.433456 4 C pz 101 -3.287973 4 C s 130 3.276267 5 C s 136 -3.242929 5 C py Vector 102 Occ=0.000000D+00 E= 7.916703D-01 MO Center= -4.6D-01, -2.8D-01, 2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -14.899368 1 C s 10 13.786650 1 C s 138 7.489982 5 C s 109 7.407826 4 C s 134 -6.933483 5 C s 105 -6.855160 4 C s 40 5.431173 2 C px 11 4.169022 1 C px 15 -3.928344 1 C px 6 -3.790005 1 C s Vector 103 Occ=0.000000D+00 E= 7.977015D-01 MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.610352 4 C px 135 -1.614971 5 C px 13 1.529180 1 C pz 12 1.247492 1 C py 137 -1.121386 5 C pz 107 -1.064368 4 C py 155 -0.851077 6 H s 175 0.853224 8 H s 215 -0.853209 12 H s 185 0.848787 9 H s Vector 104 Occ=0.000000D+00 E= 8.480072D-01 MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 9.500692 3 Cl s 39 -5.790781 2 C s 43 3.747689 2 C s 63 -3.735666 3 Cl s 90 -2.156601 3 Cl dxx 78 -1.967702 3 Cl py 45 -1.906469 2 C py 95 -1.891731 3 Cl dzz 93 -1.697183 3 Cl dyy 35 1.676950 2 C s Vector 105 Occ=0.000000D+00 E= 8.660704D-01 MO Center= -3.0D-01, -5.8D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.172053 4 C s 10 -1.805951 1 C s 101 -1.671577 4 C s 134 -1.365650 5 C s 46 -1.252415 2 C pz 119 -1.017980 4 C dxx 122 -0.973055 4 C dyy 6 0.951243 1 C s 44 -0.881439 2 C px 124 -0.829278 4 C dzz Vector 106 Occ=0.000000D+00 E= 8.660977D-01 MO Center= -9.0D-02, -2.7D-01, 5.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -2.871803 5 C s 10 2.618175 1 C s 130 1.513512 5 C s 6 -1.379922 1 C s 44 1.281470 2 C px 45 -0.941527 2 C py 153 0.938063 5 C dzz 148 0.897359 5 C dxx 29 -0.821912 1 C dzz 27 -0.764604 1 C dyy Vector 107 Occ=0.000000D+00 E= 9.394676D-01 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.498023 9 H px 221 -0.498016 12 H px 163 0.489639 6 H pz 243 -0.485680 14 H pz 182 0.476529 8 H py 202 -0.474677 10 H py 211 -0.229891 11 H px 231 0.230177 13 H px 173 -0.218162 7 H pz 172 -0.178228 7 H py Vector 108 Occ=0.000000D+00 E= 9.976474D-01 MO Center= -2.9D-01, -6.2D-01, 5.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.007114 4 C s 10 -4.098829 1 C s 134 -1.909339 5 C s 101 -1.867823 4 C s 6 1.274201 1 C s 122 -1.239456 4 C dyy 42 -1.152976 2 C pz 27 1.134545 1 C dyy 108 -1.137159 4 C pz 119 -1.067694 4 C dxx Vector 109 Occ=0.000000D+00 E= 9.976653D-01 MO Center= -3.0D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 5.835244 5 C s 10 -4.570429 1 C s 130 -1.814027 5 C s 6 1.421172 1 C s 153 -1.340776 5 C dzz 105 -1.268207 4 C s 29 1.207852 1 C dzz 40 -1.128566 2 C px 136 1.094713 5 C py 41 0.988084 2 C py Vector 110 Occ=0.000000D+00 E= 1.020015D+00 MO Center= -3.5D-02, -7.6D-02, 6.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 8.289720 3 Cl s 41 -4.307119 2 C py 42 3.529906 2 C pz 63 -2.571177 3 Cl s 40 -1.959958 2 C px 43 -1.961958 2 C s 78 -1.809803 3 Cl py 105 -1.663384 4 C s 39 -1.650803 2 C s 10 -1.638120 1 C s Vector 111 Occ=0.000000D+00 E= 1.023524D+00 MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 5.982728 4 C s 40 -5.379772 2 C px 42 -4.986370 2 C pz 10 -4.819304 1 C s 109 4.028045 4 C s 108 -3.499236 4 C pz 14 -3.236651 1 C s 11 -2.743908 1 C px 135 1.698593 5 C px 41 -1.629409 2 C py Vector 112 Occ=0.000000D+00 E= 1.023540D+00 MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.234289 5 C s 41 4.870978 2 C py 40 -4.613364 2 C px 138 4.191509 5 C s 10 -4.130668 1 C s 136 3.475698 5 C py 42 3.384670 2 C pz 14 -2.779380 1 C s 11 -2.352432 1 C px 105 -2.101874 4 C s Vector 113 Occ=0.000000D+00 E= 1.061711D+00 MO Center= -2.8D-01, -6.4D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.930543 4 C s 14 -5.008310 1 C s 46 -4.525999 2 C pz 44 -3.614617 2 C px 105 3.605393 4 C s 138 -2.923764 5 C s 10 -2.276609 1 C s 13 -2.098437 1 C pz 101 -2.071089 4 C s 45 -2.041699 2 C py Vector 114 Occ=0.000000D+00 E= 1.061747D+00 MO Center= -1.2D-01, -2.2D-01, 6.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.472444 5 C s 14 -6.268940 1 C s 44 -4.524506 2 C px 45 3.662701 2 C py 134 3.398305 5 C s 10 -2.849951 1 C s 46 1.960578 2 C pz 130 -1.950315 5 C s 12 1.935927 1 C py 106 -1.779000 4 C px Vector 115 Occ=0.000000D+00 E= 1.106840D+00 MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.826854 4 C px 135 -2.827926 5 C px 13 2.683524 1 C pz 12 2.188228 1 C py 157 2.127792 6 H s 177 -2.128518 8 H s 187 -2.127928 9 H s 197 2.127633 10 H s 217 2.128156 12 H s 237 -2.127981 14 H s Vector 116 Occ=0.000000D+00 E= 1.110207D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.975107 2 C s 10 -3.788881 1 C s 105 -3.787156 4 C s 134 -3.790744 5 C s 43 -3.091208 2 C s 41 2.989023 2 C py 35 -2.624541 2 C s 42 -2.439542 2 C pz 80 2.144912 3 Cl s 64 -1.907540 3 Cl s Vector 117 Occ=0.000000D+00 E= 1.130675D+00 MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.074577 2 C s 39 6.550447 2 C s 10 -6.379686 1 C s 105 -6.381545 4 C s 134 -6.379954 5 C s 45 -6.150030 2 C py 14 -5.863982 1 C s 109 -5.863172 4 C s 138 -5.864629 5 C s 80 5.406624 3 Cl s Vector 118 Occ=0.000000D+00 E= 1.188014D+00 MO Center= -1.5D-01, -3.9D-01, 5.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 11.220940 4 C s 109 6.200912 4 C s 10 -6.006252 1 C s 134 -5.219282 5 C s 101 -4.154791 4 C s 46 -3.818239 2 C pz 14 -3.321451 1 C s 138 -2.884050 5 C s 119 -2.781527 4 C dxx 122 -2.789655 4 C dyy Vector 119 Occ=0.000000D+00 E= 1.188038D+00 MO Center= -2.9D-01, -5.5D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -9.943238 5 C s 10 9.491370 1 C s 138 -5.496703 5 C s 14 5.248076 1 C s 44 3.963474 2 C px 130 3.681689 5 C s 6 -3.514166 1 C s 29 -2.891247 1 C dzz 45 -2.766515 2 C py 153 2.715516 5 C dzz Vector 120 Occ=0.000000D+00 E= 1.197806D+00 MO Center= 3.9D-02, -2.4D-01, 8.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.905544 4 C s 105 2.834999 4 C s 107 2.598067 4 C py 205 2.309493 11 H s 207 -2.195396 11 H s 111 -1.868080 4 C py 12 -1.488130 1 C py 14 -1.484212 1 C s 10 -1.444971 1 C s 138 -1.427992 5 C s Vector 121 Occ=0.000000D+00 E= 1.197832D+00 MO Center= -4.8D-01, -7.4D-01, -5.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -2.535420 5 C s 14 2.502697 1 C s 134 -2.477519 5 C s 10 2.446298 1 C s 137 2.115020 5 C pz 225 -2.013536 13 H s 12 1.987183 1 C py 165 1.986836 7 H s 227 1.913424 13 H s 13 -1.899850 1 C pz Vector 122 Occ=0.000000D+00 E= 1.239845D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.229928 5 C s 138 -2.065310 5 C s 106 -1.993031 4 C px 130 -1.765958 5 C s 10 -1.671290 1 C s 12 1.593131 1 C py 107 1.569276 4 C py 151 -1.555621 5 C dyy 14 1.542000 1 C s 40 1.492987 2 C px Vector 123 Occ=0.000000D+00 E= 1.239865D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.251272 4 C s 109 -2.083125 4 C s 135 -1.958607 5 C px 13 -1.818369 1 C pz 101 -1.782948 4 C s 137 -1.665283 5 C pz 124 -1.645482 4 C dzz 10 -1.616189 1 C s 42 1.552216 2 C pz 14 1.489254 1 C s Vector 124 Occ=0.000000D+00 E= 1.252677D+00 MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.723773 2 C s 64 -8.278793 3 Cl s 39 8.216964 2 C s 80 -6.506204 3 Cl s 10 -5.610605 1 C s 105 -5.607213 4 C s 134 -5.610081 5 C s 14 -5.243224 1 C s 109 -5.241831 4 C s 138 -5.246110 5 C s Vector 125 Occ=0.000000D+00 E= 1.277094D+00 MO Center= -3.5D-01, -5.2D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.023719 1 C s 105 -4.879140 4 C s 40 4.694961 2 C px 11 3.545898 1 C px 134 -3.146828 5 C s 44 -2.641772 2 C px 108 1.898854 4 C pz 42 1.529233 2 C pz 27 -1.345205 1 C dyy 152 -1.265125 5 C dyz Vector 126 Occ=0.000000D+00 E= 1.277100D+00 MO Center= -1.6D-01, -6.1D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.454901 5 C s 105 -6.442422 4 C s 42 3.724903 2 C pz 41 3.309261 2 C py 136 2.763235 5 C py 108 2.599950 4 C pz 46 -2.095563 2 C pz 45 -1.863515 2 C py 121 -1.792363 4 C dxz 149 -1.663089 5 C dxy Vector 127 Occ=0.000000D+00 E= 1.283339D+00 MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 42.267484 2 C s 80 -12.386675 3 Cl s 14 -8.756436 1 C s 109 -8.762502 4 C s 138 -8.757218 5 C s 10 -8.599574 1 C s 105 -8.612171 4 C s 134 -8.596109 5 C s 39 8.485586 2 C s 41 -2.904936 2 C py Vector 128 Occ=0.000000D+00 E= 1.313502D+00 MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.637246 2 C s 14 -9.183839 1 C s 109 -9.188313 4 C s 138 -9.182603 5 C s 35 3.486283 2 C s 108 2.811234 4 C pz 136 -2.818119 5 C py 11 -2.731696 1 C px 53 2.233837 2 C dxx 80 -2.135385 3 Cl s Vector 129 Occ=0.000000D+00 E= 1.326567D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -1.985797 6 H s 176 1.987793 8 H s 186 1.987552 9 H s 196 -1.987647 10 H s 216 -1.987471 12 H s 236 1.985404 14 H s 106 1.928256 4 C px 135 -1.923024 5 C px 13 1.830659 1 C pz 12 1.487684 1 C py Vector 130 Occ=0.000000D+00 E= 1.332061D+00 MO Center= -1.9D-01, -8.8D-01, -2.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.358322 5 C s 134 3.005260 5 C s 14 -2.351724 1 C s 10 -2.100230 1 C s 226 -2.097586 13 H s 137 1.773393 5 C pz 166 1.466346 7 H s 150 1.403935 5 C dxz 12 1.392302 1 C py 135 -1.331819 5 C px Vector 131 Occ=0.000000D+00 E= 1.332067D+00 MO Center= -2.7D-01, -1.3D-01, 8.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.305031 4 C s 105 2.949913 4 C s 14 -2.527205 1 C s 10 -2.257064 1 C s 206 -2.059193 11 H s 107 -1.768740 4 C py 166 1.575191 7 H s 120 -1.459167 4 C dxy 28 -1.375322 1 C dyz 54 1.345347 2 C dxy Vector 132 Occ=0.000000D+00 E= 1.348179D+00 MO Center= -2.6D-01, -6.0D-01, 4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 12.435059 5 C s 14 -9.159802 1 C s 134 7.104006 5 C s 10 -5.232933 1 C s 109 -3.266451 4 C s 44 -2.971405 2 C px 45 2.783441 2 C py 130 -2.748807 5 C s 226 -2.615301 13 H s 11 -2.354400 1 C px Vector 133 Occ=0.000000D+00 E= 1.348196D+00 MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.456761 4 C s 14 -9.068548 1 C s 105 7.118449 4 C s 10 -5.181975 1 C s 138 -3.405003 5 C s 46 -3.096891 2 C pz 44 -2.937950 2 C px 101 -2.755701 4 C s 206 -2.621221 11 H s 108 -2.480245 4 C pz Vector 134 Occ=0.000000D+00 E= 1.437597D+00 MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.769404 5 C dxy 121 1.642101 4 C dxz 106 1.281333 4 C px 135 -1.282122 5 C px 13 1.218321 1 C pz 26 -1.185192 1 C dxz 152 1.146169 5 C dyz 12 0.992243 1 C py 25 -0.967044 1 C dxy 137 -0.895591 5 C pz Vector 135 Occ=0.000000D+00 E= 1.443655D+00 MO Center= -2.4D-01, -4.8D-01, 7.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.660997 4 C s 14 -3.028357 1 C s 205 2.510332 11 H s 120 -2.437906 4 C dxy 135 -2.242856 5 C px 12 -2.198282 1 C py 28 -2.115940 1 C dyz 155 2.109889 6 H s 46 -2.088000 2 C pz 235 2.084845 14 H s Vector 136 Occ=0.000000D+00 E= 1.443679D+00 MO Center= -3.4D-01, -8.0D-01, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.435501 5 C s 14 -3.633544 1 C s 225 2.391407 13 H s 150 2.376380 5 C dxz 13 2.204192 1 C pz 106 -2.197281 4 C px 28 -2.083105 1 C dyz 44 -2.069088 2 C px 175 2.022318 8 H s 195 1.970562 10 H s Vector 137 Occ=0.000000D+00 E= 1.461860D+00 MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.956677 4 C s 101 -5.461439 4 C s 10 -4.727430 1 C s 122 -4.232937 4 C dyy 134 -4.234465 5 C s 124 -3.794835 4 C dzz 119 -3.691766 4 C dxx 42 3.398205 2 C pz 6 2.882301 1 C s 27 2.633595 1 C dyy Vector 138 Occ=0.000000D+00 E= 1.461891D+00 MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -7.902500 5 C s 10 7.611210 1 C s 130 4.818012 5 C s 6 -4.642050 1 C s 153 4.112221 5 C dzz 29 -3.525031 1 C dzz 40 -3.537992 2 C px 151 3.399580 5 C dyy 24 -3.340970 1 C dxx 27 -3.095962 1 C dyy Vector 139 Occ=0.000000D+00 E= 1.519396D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.014409 3 Cl s 165 -2.729547 7 H s 205 -2.729074 11 H s 225 -2.729925 13 H s 39 -2.702674 2 C s 43 2.255728 2 C s 151 1.978467 5 C dyy 41 -1.903652 2 C py 166 -1.892179 7 H s 206 -1.892537 11 H s Vector 140 Occ=0.000000D+00 E= 1.537113D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.045731 2 C s 10 5.018453 1 C s 105 5.021231 4 C s 134 5.016412 5 C s 6 -4.192638 1 C s 101 -4.194474 4 C s 130 -4.191856 5 C s 153 -3.161083 5 C dzz 122 -3.085421 4 C dyy 24 -2.972010 1 C dxx Vector 141 Occ=0.000000D+00 E= 1.567029D+00 MO Center= -1.2D-01, -4.4D-01, 7.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.423301 4 C s 14 -3.837700 1 C s 138 -3.593162 5 C s 108 3.164222 4 C pz 123 -3.119459 4 C dyz 205 -2.862066 11 H s 206 -2.514047 11 H s 112 -2.434804 4 C pz 152 1.937984 5 C dyz 121 -1.886566 4 C dxz Vector 142 Occ=0.000000D+00 E= 1.567059D+00 MO Center= -4.2D-01, -7.4D-01, 2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -6.503706 5 C s 14 6.361102 1 C s 136 2.923135 5 C py 25 2.603757 1 C dxy 225 2.507338 13 H s 165 -2.451768 7 H s 11 -2.396750 1 C px 15 2.381891 1 C px 226 2.200413 13 H s 166 -2.153288 7 H s Vector 143 Occ=0.000000D+00 E= 1.574899D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.083124 6 H s 175 -2.081393 8 H s 185 -2.084327 9 H s 195 2.083057 10 H s 215 2.081132 12 H s 235 -2.082642 14 H s 26 1.464018 1 C dxz 119 -1.327411 4 C dxx 148 1.327105 5 C dxx 153 -1.261951 5 C dzz Vector 144 Occ=0.000000D+00 E= 1.596007D+00 MO Center= -5.7D-01, -8.0D-01, 1.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.713513 1 C s 138 -5.622906 5 C s 10 4.701210 1 C s 134 -4.538937 5 C s 55 2.527715 2 C dxz 26 2.442924 1 C dxz 176 -2.396460 8 H s 216 2.330291 12 H s 11 -2.120999 1 C px 175 -2.093062 8 H s Vector 145 Occ=0.000000D+00 E= 1.596023D+00 MO Center= 3.8D-02, -3.4D-01, 9.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.555904 4 C s 105 5.322769 4 C s 138 -3.379343 5 C s 14 -3.139971 1 C s 134 -2.779886 5 C s 54 2.647082 2 C dxy 10 -2.584669 1 C s 196 -2.462503 10 H s 186 -2.442744 9 H s 25 2.428447 1 C dxy Vector 146 Occ=0.000000D+00 E= 1.598809D+00 MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 35.928855 2 C s 39 -11.419008 2 C s 80 -10.868330 3 Cl s 105 4.897354 4 C s 134 4.898165 5 C s 10 4.851955 1 C s 35 4.825023 2 C s 14 -4.375237 1 C s 53 4.341544 2 C dxx 109 -4.319663 4 C s Vector 147 Occ=0.000000D+00 E= 1.668535D+00 MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.115713 5 C s 14 -5.878161 1 C s 134 4.570582 5 C s 10 -3.783819 1 C s 130 3.192498 5 C s 40 -2.828095 2 C px 55 2.830031 2 C dxz 6 -2.635547 1 C s 121 2.443442 4 C dxz 225 -2.387148 13 H s Vector 148 Occ=0.000000D+00 E= 1.668564D+00 MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.529804 4 C s 105 4.824147 4 C s 14 -4.792686 1 C s 101 3.379355 4 C s 10 -3.095080 1 C s 42 -2.848266 2 C pz 54 -2.813879 2 C dxy 138 -2.656997 5 C s 205 -2.516720 11 H s 149 -2.474993 5 C dxy Vector 149 Occ=0.000000D+00 E= 1.672770D+00 MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.806052 2 C s 43 -5.348672 2 C s 14 5.193693 1 C s 138 5.173814 5 C s 109 5.126000 4 C s 80 -3.813118 3 Cl s 53 -3.578082 2 C dxx 35 -3.394837 2 C s 64 -3.286504 3 Cl s 58 -2.799559 2 C dzz Vector 150 Occ=0.000000D+00 E= 1.713677D+00 MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 31.244259 2 C s 35 -7.622364 2 C s 56 -6.037760 2 C dyy 58 -5.532204 2 C dzz 105 -5.163317 4 C s 10 -5.035392 1 C s 134 -5.048279 5 C s 53 -4.877327 2 C dxx 109 3.371982 4 C s 14 3.239432 1 C s Vector 151 Occ=0.000000D+00 E= 1.715033D+00 MO Center= -5.4D-02, -5.0D-01, 8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -8.667183 4 C s 105 8.136374 4 C s 138 4.740671 5 C s 101 -4.620893 4 C s 134 -4.481249 5 C s 14 4.024391 1 C s 119 -3.921200 4 C dxx 10 -3.806148 1 C s 122 -3.675213 4 C dyy 153 2.861109 5 C dzz Vector 152 Occ=0.000000D+00 E= 1.715116D+00 MO Center= -5.6D-01, -8.4D-01, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -7.746515 1 C s 10 7.289978 1 C s 138 7.323521 5 C s 134 -6.888632 5 C s 6 -4.124655 1 C s 130 3.902190 5 C s 148 3.906755 5 C dxx 27 -3.829050 1 C dyy 29 -3.049332 1 C dzz 235 -2.887118 14 H s Vector 153 Occ=0.000000D+00 E= 1.832908D+00 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 17.304092 3 Cl s 39 -10.730170 2 C s 80 -8.134631 3 Cl s 93 -5.476827 3 Cl dyy 95 -5.404654 3 Cl dzz 90 -5.306007 3 Cl dxx 43 -4.568918 2 C s 14 3.567763 1 C s 109 3.563225 4 C s 138 3.566356 5 C s Vector 154 Occ=0.000000D+00 E= 2.349524D+00 MO Center= 4.6D-01, 9.1D-01, -8.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.720264 5 C s 14 -2.116420 1 C s 109 -1.603343 4 C s 75 1.429756 3 Cl py 72 -1.247758 3 Cl py 45 1.174954 2 C py 74 -1.146237 3 Cl px 76 1.111881 3 Cl pz 71 1.000319 3 Cl px 73 -0.970334 3 Cl pz Vector 155 Occ=0.000000D+00 E= 2.349530D+00 MO Center= 4.1D-01, 1.0D+00, -7.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -3.369641 4 C s 14 3.073841 1 C s 74 1.664286 3 Cl px 71 -1.452420 3 Cl px 44 1.368191 2 C px 76 1.314073 3 Cl pz 73 -1.146776 3 Cl pz 46 1.080112 2 C pz 77 -0.992474 3 Cl px 40 -0.800605 2 C px Vector 156 Occ=0.000000D+00 E= 2.440366D+00 MO Center= 3.9D-01, 8.8D-01, -7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -5.601962 4 C s 14 5.316459 1 C s 105 -2.873659 4 C s 10 2.727494 1 C s 44 1.897595 2 C px 46 1.420847 2 C pz 101 1.005785 4 C s 6 -0.954650 1 C s 40 0.945723 2 C px 11 0.913108 1 C px Vector 157 Occ=0.000000D+00 E= 2.440376D+00 MO Center= 4.0D-01, 8.6D-01, -7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.304008 5 C s 14 -3.398841 1 C s 134 3.234495 5 C s 109 -2.905753 4 C s 10 -1.743835 1 C s 45 1.604261 2 C py 105 -1.490489 4 C s 46 1.288819 2 C pz 44 -1.213045 2 C px 130 -1.132194 5 C s Vector 158 Occ=0.000000D+00 E= 2.531072D+00 MO Center= 4.2D-01, 9.3D-01, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.639312 2 C s 80 -4.503165 3 Cl s 45 1.970654 2 C py 75 -1.690110 3 Cl py 41 -1.628821 2 C py 46 -1.611781 2 C pz 64 -1.420108 3 Cl s 76 1.378548 3 Cl pz 39 1.351976 2 C s 42 1.322706 2 C pz Vector 159 Occ=0.000000D+00 E= 2.532515D+00 MO Center= 4.1D-01, 5.1D-01, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.807775 2 C pz 41 1.541804 2 C py 130 1.349996 5 C s 101 -1.244898 4 C s 215 -1.182447 12 H s 185 1.119858 9 H s 46 1.023897 2 C pz 235 -1.010916 14 H s 195 0.901993 10 H s 45 0.879582 2 C py Vector 160 Occ=0.000000D+00 E= 2.532523D+00 MO Center= 1.0D-01, 6.2D-01, -4.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.236637 2 C px 6 1.498267 1 C s 44 1.275419 2 C px 175 -1.231595 8 H s 155 -1.203976 6 H s 85 -1.097466 3 Cl dxy 91 0.983087 3 Cl dxy 24 0.873034 1 C dxx 101 -0.839203 4 C s 195 0.842478 10 H s Vector 161 Occ=0.000000D+00 E= 2.676376D+00 MO Center= -7.3D-02, -3.2D-01, 5.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.230615 9 H s 195 -2.224268 10 H s 165 1.703014 7 H s 225 -1.687687 13 H s 10 1.634587 1 C s 44 -1.642486 2 C px 134 -1.620635 5 C s 215 1.502471 12 H s 175 -1.476981 8 H s 13 -1.120621 1 C pz Vector 162 Occ=0.000000D+00 E= 2.676395D+00 MO Center= -3.1D-01, -5.1D-01, 1.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.151933 6 H s 235 2.140976 14 H s 205 1.958313 11 H s 105 1.880735 4 C s 175 -1.722615 8 H s 215 -1.700539 12 H s 46 1.558233 2 C pz 109 -1.231449 4 C s 12 -1.170841 1 C py 135 -1.153227 5 C px Vector 163 Occ=0.000000D+00 E= 2.746712D+00 MO Center= 9.1D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.240993 2 C s 64 -4.027912 3 Cl s 80 -3.163512 3 Cl s 43 2.030542 2 C s 41 1.678905 2 C py 94 1.387099 3 Cl dyz 42 -1.369336 2 C pz 57 -1.316009 2 C dyz 75 1.077871 3 Cl py 63 1.012750 3 Cl s Vector 164 Occ=0.000000D+00 E= 2.795235D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.198318 2 C s 64 -7.020556 3 Cl s 39 -3.225268 2 C s 14 -2.825779 1 C s 109 -2.826918 4 C s 138 -2.827265 5 C s 41 1.940909 2 C py 63 1.813229 3 Cl s 165 1.790160 7 H s 205 1.788604 11 H s Vector 165 Occ=0.000000D+00 E= 2.869621D+00 MO Center= -1.7D-01, -4.5D-01, 6.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.943675 5 C s 14 -3.893155 1 C s 155 -2.071786 6 H s 235 1.993976 14 H s 185 -1.521670 9 H s 134 -1.451071 5 C s 215 1.235248 12 H s 10 1.142914 1 C s 109 -1.051708 4 C s 12 1.037875 1 C py Vector 166 Occ=0.000000D+00 E= 2.869642D+00 MO Center= -1.1D-01, -1.6D-01, 4.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 5.102262 4 C s 14 -3.460223 1 C s 175 -2.029351 8 H s 195 1.908627 10 H s 215 -1.677754 12 H s 138 -1.639750 5 C s 105 -1.499548 4 C s 185 1.423770 9 H s 13 -1.035926 1 C pz 10 1.016573 1 C s Vector 167 Occ=0.000000D+00 E= 2.904913D+00 MO Center= -2.1D-01, -4.6D-01, 4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 -2.209458 10 H s 175 2.198166 8 H s 185 2.181050 9 H s 215 -2.160037 12 H s 155 -2.110687 6 H s 106 2.097045 4 C px 235 2.105151 14 H s 13 2.010117 1 C pz 135 -2.019124 5 C px 110 -1.621489 4 C px Vector 168 Occ=0.000000D+00 E= 2.905696D+00 MO Center= 3.3D-02, -3.5D-01, 3.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.989222 4 C s 138 -2.548800 5 C s 205 2.196940 11 H s 42 1.960790 2 C pz 225 -1.869876 13 H s 105 -1.760307 4 C s 107 1.563974 4 C py 134 1.501574 5 C s 41 1.454556 2 C py 137 1.345429 5 C pz Vector 169 Occ=0.000000D+00 E= 2.905713D+00 MO Center= -3.4D-01, -3.3D-01, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.201727 1 C s 165 2.349257 7 H s 40 -2.296833 2 C px 138 -1.975898 5 C s 10 -1.884450 1 C s 12 1.543097 1 C py 225 -1.451566 13 H s 44 1.354418 2 C px 235 1.271422 14 H s 109 -1.203757 4 C s Vector 170 Occ=0.000000D+00 E= 2.908436D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.725081 2 C s 14 -4.043445 1 C s 109 -4.050914 4 C s 138 -4.050477 5 C s 165 -2.457410 7 H s 205 -2.464353 11 H s 225 -2.463135 13 H s 64 -2.283081 3 Cl s 10 1.699415 1 C s 105 1.704752 4 C s Vector 171 Occ=0.000000D+00 E= 3.129622D+00 MO Center= -2.7D-01, -6.0D-01, 5.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 4.797913 5 C s 10 -4.265172 1 C s 138 -3.064634 5 C s 225 -3.063077 13 H s 14 2.723578 1 C s 165 2.723565 7 H s 195 1.842508 10 H s 175 1.761043 8 H s 40 -1.690337 2 C px 185 -1.660263 9 H s Vector 172 Occ=0.000000D+00 E= 3.129638D+00 MO Center= -2.9D-01, -6.4D-01, 4.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 5.232568 4 C s 109 -3.342275 4 C s 205 -3.341055 11 H s 10 -3.078681 1 C s 134 -2.156533 5 C s 235 1.977571 14 H s 14 1.965142 1 C s 155 1.957004 6 H s 165 1.964099 7 H s 42 -1.662369 2 C pz Vector 173 Occ=0.000000D+00 E= 3.183536D+00 MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.994723 2 C s 64 2.432127 3 Cl s 80 -1.969049 3 Cl s 155 1.612420 6 H s 175 1.616299 8 H s 185 1.615930 9 H s 195 1.617498 10 H s 215 1.615224 12 H s 235 1.612180 14 H s 10 -1.533949 1 C s Vector 174 Occ=0.000000D+00 E= 3.190753D+00 MO Center= -5.0D-01, -5.9D-01, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 1.327517 12 H s 185 1.225027 9 H s 40 1.206145 2 C px 175 -1.075017 8 H s 10 1.053367 1 C s 14 -0.950596 1 C s 165 0.903143 7 H s 28 0.878011 1 C dyz 152 -0.814920 5 C dyz 195 -0.798983 10 H s Vector 175 Occ=0.000000D+00 E= 3.190759D+00 MO Center= -1.3D-02, -5.3D-01, 6.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 235 1.328486 14 H s 155 1.228320 6 H s 195 -1.069280 10 H s 42 -1.063055 2 C pz 105 1.052490 4 C s 109 -0.950623 4 C s 123 0.944387 4 C dyz 205 0.904580 11 H s 175 -0.792145 8 H s 134 -0.770234 5 C s Vector 176 Occ=0.000000D+00 E= 3.269467D+00 MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.038980 6 H s 175 -1.040682 8 H s 185 -1.040795 9 H s 195 1.040632 10 H s 215 1.039866 12 H s 235 -1.039264 14 H s 153 -0.813795 5 C dzz 119 -0.808224 4 C dxx 148 0.807706 5 C dxx 27 -0.766918 1 C dyy Vector 177 Occ=0.000000D+00 E= 3.354350D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.006082 2 C s 14 -1.872009 1 C s 109 -1.870571 4 C s 138 -1.871282 5 C s 10 -1.786527 1 C s 105 -1.789319 4 C s 134 -1.787092 5 C s 64 1.677537 3 Cl s 35 1.377462 2 C s 155 1.179429 6 H s Vector 178 Occ=0.000000D+00 E= 3.404770D+00 MO Center= 1.5D-01, -5.1D-01, 8.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.231407 4 C s 134 -5.432400 5 C s 42 -3.542289 2 C pz 108 -3.306092 4 C pz 10 -2.801250 1 C s 41 -2.252846 2 C py 136 -2.043122 5 C py 109 1.836849 4 C s 101 -1.824498 4 C s 122 -1.531486 4 C dyy Vector 179 Occ=0.000000D+00 E= 3.404788D+00 MO Center= -7.1D-01, -7.4D-01, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.889891 1 C s 134 -6.370413 5 C s 40 3.931338 2 C px 11 3.476876 1 C px 136 -2.379301 5 C py 41 -2.012767 2 C py 14 1.761860 1 C s 6 -1.746984 1 C s 105 -1.518294 4 C s 27 -1.483491 1 C dyy Vector 180 Occ=0.000000D+00 E= 3.434283D+00 MO Center= -2.6D-02, -6.0D-01, 5.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.662066 10 H s 185 2.577519 9 H s 235 -2.459567 14 H s 215 -2.349854 12 H s 101 -2.282101 4 C s 205 2.203013 11 H s 130 2.096040 5 C s 225 -2.021624 13 H s 119 -1.491066 4 C dxx 122 -1.444273 4 C dyy Vector 181 Occ=0.000000D+00 E= 3.434303D+00 MO Center= -4.9D-01, -5.2D-01, 3.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.894206 6 H s 175 2.907836 8 H s 6 -2.528190 1 C s 165 2.439390 7 H s 29 -1.787670 1 C dzz 215 -1.718185 12 H s 27 -1.648070 1 C dyy 235 -1.558403 14 H s 7 1.497899 1 C px 130 1.428513 5 C s Vector 182 Occ=0.000000D+00 E= 3.488682D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.781476 6 H s 175 -1.782447 8 H s 185 -1.781964 9 H s 195 1.781893 10 H s 215 1.782342 12 H s 235 -1.781913 14 H s 106 -1.456858 4 C px 135 1.457530 5 C px 13 -1.382023 1 C pz 102 -1.346617 4 C px Vector 183 Occ=0.000000D+00 E= 3.511414D+00 MO Center= -5.7D-01, -5.3D-01, 5.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.278123 1 C s 165 -2.699721 7 H s 109 -2.547302 4 C s 40 -1.948158 2 C px 44 1.798935 2 C px 138 -1.731451 5 C s 205 1.608019 11 H s 12 -1.530848 1 C py 166 -1.439141 7 H s 8 -1.427633 1 C py Vector 184 Occ=0.000000D+00 E= 3.511443D+00 MO Center= -1.6D-02, -7.6D-01, 5.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.943047 5 C s 109 -3.466863 4 C s 225 -2.486755 13 H s 205 2.189583 11 H s 107 1.751421 4 C py 137 1.559782 5 C pz 42 -1.550373 2 C pz 46 1.432501 2 C pz 103 1.418901 4 C py 41 -1.366816 2 C py Vector 185 Occ=0.000000D+00 E= 3.522531D+00 MO Center= -2.0D-01, -4.5D-01, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.952752 2 C s 43 4.260492 2 C s 14 -2.646931 1 C s 109 -2.649344 4 C s 10 -2.633252 1 C s 105 -2.636567 4 C s 134 -2.632753 5 C s 138 -2.642360 5 C s 41 2.119679 2 C py 42 -1.729155 2 C pz Vector 186 Occ=0.000000D+00 E= 3.549159D+00 MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.015398 2 C px 10 1.953282 1 C s 105 -1.712629 4 C s 185 1.265273 9 H s 155 -1.215134 6 H s 42 1.172525 2 C pz 165 -0.962272 7 H s 6 0.950764 1 C s 215 0.924460 12 H s 120 -0.918616 4 C dxy Vector 187 Occ=0.000000D+00 E= 3.549172D+00 MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.115957 5 C s 41 1.589511 2 C py 42 1.463186 2 C pz 105 -1.269225 4 C s 195 1.234615 10 H s 175 1.137551 8 H s 235 -1.055415 14 H s 150 -1.045975 5 C dxz 225 -1.042242 13 H s 130 1.029559 5 C s Vector 188 Occ=0.000000D+00 E= 3.559979D+00 MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.587459 2 C s 39 8.052170 2 C s 80 -4.886970 3 Cl s 10 -3.542836 1 C s 105 -3.540112 4 C s 134 -3.543894 5 C s 14 -2.924089 1 C s 109 -2.923944 4 C s 138 -2.925548 5 C s 11 -2.291681 1 C px Vector 189 Occ=0.000000D+00 E= 3.599918D+00 MO Center= -2.5D-01, -5.2D-01, 2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.148608 4 C s 205 1.779703 11 H s 14 -1.763149 1 C s 46 -1.560358 2 C pz 135 -1.567986 5 C px 101 -1.479049 4 C s 42 1.453624 2 C pz 12 -1.399305 1 C py 138 -1.386105 5 C s 235 1.355049 14 H s Vector 190 Occ=0.000000D+00 E= 3.599943D+00 MO Center= -1.7D-01, -4.1D-01, 4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -2.835464 5 C s 14 2.616528 1 C s 44 1.603554 2 C px 225 -1.602909 13 H s 106 1.522756 4 C px 40 -1.493854 2 C px 165 1.479917 7 H s 133 1.387862 5 C pz 195 -1.357123 10 H s 9 -1.346878 1 C pz Vector 191 Occ=0.000000D+00 E= 3.669571D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.659596 2 C s 43 -2.918133 2 C s 35 -2.192611 2 C s 165 -1.907311 7 H s 205 -1.908584 11 H s 225 -1.907626 13 H s 53 -1.736874 2 C dxx 57 -1.590511 2 C dyz 58 -1.290755 2 C dzz 103 -1.268818 4 C py Vector 192 Occ=0.000000D+00 E= 3.690314D+00 MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.401566 1 C dxz 25 1.137698 1 C dxy 102 -1.124206 4 C px 131 1.118824 5 C px 9 -1.066825 1 C pz 121 -1.007638 4 C dxz 123 0.970331 4 C dyz 149 -0.945770 5 C dxy 8 -0.864465 1 C py 175 -0.831620 8 H s Vector 193 Occ=0.000000D+00 E= 3.693371D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.001596 2 C s 35 2.862063 2 C s 39 -2.464677 2 C s 53 2.230827 2 C dxx 165 -2.072579 7 H s 205 -2.071551 11 H s 225 -2.074268 13 H s 57 1.942696 2 C dyz 132 -1.951429 5 C py 104 1.835862 4 C pz Vector 194 Occ=0.000000D+00 E= 3.720258D+00 MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.939211 10 H s 185 2.914608 9 H s 105 -2.540595 4 C s 123 -1.919855 4 C dyz 175 -1.795790 8 H s 215 -1.555447 12 H s 119 -1.454764 4 C dxx 10 1.380170 1 C s 26 1.380633 1 C dxz 155 -1.384407 6 H s Vector 195 Occ=0.000000D+00 E= 3.720336D+00 MO Center= -2.3D-01, -4.8D-01, 3.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 235 -2.720129 14 H s 155 2.594794 6 H s 215 -2.493033 12 H s 175 2.328288 8 H s 134 2.262399 5 C s 10 -2.136379 1 C s 25 1.619926 1 C dxy 148 1.404678 5 C dxx 28 -1.397609 1 C dyz 8 -1.218512 1 C py Vector 196 Occ=0.000000D+00 E= 3.736906D+00 MO Center= -2.2D-01, -4.5D-01, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.672860 7 H s 6 -1.967754 1 C s 57 -1.974503 2 C dyz 235 -1.654005 14 H s 195 -1.634554 10 H s 54 -1.366412 2 C dxy 225 -1.371724 13 H s 10 -1.337608 1 C s 205 -1.299683 11 H s 123 -1.235022 4 C dyz Vector 197 Occ=0.000000D+00 E= 3.736925D+00 MO Center= -2.0D-01, -4.6D-01, 3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.458420 2 C dxz 205 2.335125 11 H s 225 -2.293205 13 H s 54 2.043862 2 C dxy 101 -1.718827 4 C s 130 1.689962 5 C s 215 -1.656237 12 H s 185 1.640172 9 H s 151 1.399511 5 C dyy 124 -1.360624 4 C dzz Vector 198 Occ=0.000000D+00 E= 3.787480D+00 MO Center= 1.0D-01, -7.4D-01, 2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 -1.777368 2 C dxx 6 1.641342 1 C s 215 1.553704 12 H s 58 1.388433 2 C dzz 185 1.354433 9 H s 235 -1.356808 14 H s 122 -1.326289 4 C dyy 101 -1.281520 4 C s 135 1.187117 5 C px 27 1.130732 1 C dyy Vector 199 Occ=0.000000D+00 E= 3.787492D+00 MO Center= -5.5D-01, -2.5D-01, 5.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 1.686058 5 C s 55 1.654430 2 C dxz 175 1.561185 8 H s 54 1.474574 2 C dxy 56 -1.443459 2 C dyy 195 1.427217 10 H s 29 -1.294700 1 C dzz 155 -1.270901 6 H s 101 -1.157128 4 C s 119 -1.124084 4 C dxx Vector 200 Occ=0.000000D+00 E= 3.844698D+00 MO Center= -4.7D-01, -9.6D-01, 3.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.807642 8 H s 215 1.798183 12 H s 105 1.510929 4 C s 26 -1.143835 1 C dxz 9 1.130101 1 C pz 205 -1.111474 11 H s 195 -1.083464 10 H s 153 -1.062208 5 C dzz 133 1.039148 5 C pz 42 0.993032 2 C pz Vector 201 Occ=0.000000D+00 E= 3.844729D+00 MO Center= -2.3D-01, -5.8D-01, 9.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.664968 6 H s 185 1.617578 9 H s 235 -1.514382 14 H s 195 -1.450315 10 H s 134 1.376193 5 C s 10 -1.243038 1 C s 102 1.176574 4 C px 25 1.064830 1 C dxy 40 1.014091 2 C px 225 -1.012399 13 H s Vector 202 Occ=0.000000D+00 E= 3.903902D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.576244 1 C dxz 149 -0.536578 5 C dxy 121 -0.533647 4 C dxz 25 0.470543 1 C dxy 110 -0.446867 4 C px 139 0.446893 5 C px 17 -0.424092 1 C pz 152 -0.407384 5 C dyz 157 0.401877 6 H s 177 -0.401956 8 H s Vector 203 Occ=0.000000D+00 E= 3.983117D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.841344 2 C s 80 3.666615 3 Cl s 45 -2.158168 2 C py 41 -1.935860 2 C py 57 1.785662 2 C dyz 46 1.761545 2 C pz 42 1.579180 2 C pz 10 -1.361979 1 C s 35 -1.364583 2 C s 105 -1.363277 4 C s Vector 204 Occ=0.000000D+00 E= 4.009373D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.807915 4 C px 135 -0.808675 5 C px 26 0.780430 1 C dxz 13 0.765788 1 C pz 25 0.637525 1 C dxy 12 0.626087 1 C py 121 -0.614843 4 C dxz 149 -0.594009 5 C dxy 137 -0.562745 5 C pz 123 0.538255 4 C dyz Vector 205 Occ=0.000000D+00 E= 4.026187D+00 MO Center= -3.3D-01, -5.2D-01, 2.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.165958 4 C s 138 -4.427498 5 C s 14 -2.741657 1 C s 46 -2.343398 2 C pz 105 1.964929 4 C s 45 -1.434096 2 C py 112 -1.289236 4 C pz 134 -1.214919 5 C s 44 -1.051471 2 C px 185 -1.042801 9 H s Vector 206 Occ=0.000000D+00 E= 4.026227D+00 MO Center= -1.1D-01, -4.3D-01, 5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.693953 1 C s 138 -5.720282 5 C s 44 2.567617 2 C px 10 1.837093 1 C s 134 -1.569273 5 C s 45 -1.407827 2 C py 15 1.367912 1 C px 7 -0.991556 1 C px 40 0.976721 2 C px 166 -0.978555 7 H s Vector 207 Occ=0.000000D+00 E= 4.038091D+00 MO Center= 2.1D-02, -6.3D-01, 1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.311151 4 C s 107 -0.920170 4 C py 134 -0.750815 5 C s 205 -0.721373 11 H s 175 0.705716 8 H s 215 0.688421 12 H s 106 -0.672660 4 C px 213 0.669433 11 H pz 46 -0.639434 2 C pz 26 -0.600350 1 C dxz Vector 208 Occ=0.000000D+00 E= 4.038108D+00 MO Center= -7.9D-01, -1.1D+00, 1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.189227 1 C s 134 -1.081941 5 C s 137 -0.838577 5 C pz 44 0.686950 2 C px 195 0.681082 10 H s 12 -0.671126 1 C py 171 -0.664554 7 H px 165 -0.653721 7 H s 13 0.644430 1 C pz 185 -0.639847 9 H s Vector 209 Occ=0.000000D+00 E= 4.106005D+00 MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.835704 2 C s 80 -3.254063 3 Cl s 57 -1.352937 2 C dyz 137 -1.021229 5 C pz 107 0.986310 4 C py 12 0.831786 1 C py 64 0.834184 3 Cl s 51 0.821695 2 C dyz 35 0.800819 2 C s 56 0.794940 2 C dyy Vector 210 Occ=0.000000D+00 E= 4.113919D+00 MO Center= -1.9D-01, -4.8D-01, 5.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -1.942280 5 C s 14 1.851771 1 C s 136 1.447230 5 C py 11 -1.405555 1 C px 134 1.402264 5 C s 10 -1.335443 1 C s 40 -1.019014 2 C px 226 0.840378 13 H s 166 -0.801599 7 H s 130 -0.775871 5 C s Vector 211 Occ=0.000000D+00 E= 4.113963D+00 MO Center= -3.2D-01, -6.3D-01, 3.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.191737 4 C s 108 1.638316 4 C pz 105 -1.580523 4 C s 14 -1.174622 1 C s 138 -1.016227 5 C s 42 0.982118 2 C pz 206 -0.948204 11 H s 11 0.893135 1 C px 101 0.873918 4 C s 10 0.848102 1 C s Vector 212 Occ=0.000000D+00 E= 4.164805D+00 MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.084058 4 C px 135 -1.086098 5 C px 13 1.029407 1 C pz 12 0.841862 1 C py 137 -0.755233 5 C pz 107 -0.716058 4 C py 211 -0.577181 11 H px 231 0.577762 13 H px 173 -0.548702 7 H pz 208 0.499653 11 H px Vector 213 Occ=0.000000D+00 E= 4.168609D+00 MO Center= -2.5D-01, -5.7D-01, 6.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.828682 5 C s 134 1.662836 5 C s 44 -1.634327 2 C px 14 -1.624526 1 C s 10 -1.476375 1 C s 45 1.238855 2 C py 135 -0.945601 5 C px 12 0.901634 1 C py 55 -0.845322 2 C dxz 106 -0.743537 4 C px Vector 214 Occ=0.000000D+00 E= 4.168638D+00 MO Center= -3.5D-01, -7.4D-01, 4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.993616 4 C s 105 1.813127 4 C s 46 -1.608618 2 C pz 44 -1.181539 2 C px 14 -1.174474 1 C s 10 -1.067063 1 C s 13 -0.941284 1 C pz 137 -0.891743 5 C pz 54 0.882764 2 C dxy 138 -0.818404 5 C s Vector 215 Occ=0.000000D+00 E= 4.186406D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.117165 3 Cl s 45 -1.672919 2 C py 80 1.587744 3 Cl s 46 1.362045 2 C pz 57 -0.984089 2 C dyz 28 0.975334 1 C dyz 150 0.932336 5 C dxz 90 -0.921763 3 Cl dxx 120 -0.909110 4 C dxy 95 -0.871975 3 Cl dzz Vector 216 Occ=0.000000D+00 E= 4.198052D+00 MO Center= -3.8D-01, -8.1D-01, 7.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.162241 5 C s 14 -1.016128 1 C s 137 0.899633 5 C pz 13 -0.747942 1 C pz 55 0.725859 2 C dxz 26 0.657639 1 C dxz 225 -0.645182 13 H s 12 0.634365 1 C py 243 -0.577103 14 H pz 165 0.564588 7 H s Vector 217 Occ=0.000000D+00 E= 4.198068D+00 MO Center= -1.2D-01, -3.1D-01, 8.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.255802 4 C s 107 -1.008356 4 C py 14 -0.754074 1 C s 54 -0.741292 2 C dxy 12 0.706594 1 C py 205 -0.699121 11 H s 202 0.650027 10 H py 25 -0.645195 1 C dxy 199 -0.609758 10 H py 106 -0.538916 4 C px Vector 218 Occ=0.000000D+00 E= 4.314793D+00 MO Center= 2.6D-01, -4.9D-01, 1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.119479 4 C s 105 3.775954 4 C s 138 -2.717337 5 C s 134 -2.491230 5 C s 14 -1.401439 1 C s 10 -1.285118 1 C s 42 1.273616 2 C pz 215 1.232852 12 H s 185 -1.184255 9 H s 206 -1.142953 11 H s Vector 219 Occ=0.000000D+00 E= 4.314804D+00 MO Center= -8.4D-01, -7.9D-01, 3.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.948136 1 C s 10 3.618181 1 C s 138 -3.188336 5 C s 134 -2.921817 5 C s 40 -1.413432 2 C px 235 1.274247 14 H s 155 -1.247806 6 H s 7 -1.187744 1 C px 166 -1.095579 7 H s 11 1.024693 1 C px Vector 220 Occ=0.000000D+00 E= 4.393565D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.067158 2 C s 39 6.017148 2 C s 64 -3.647658 3 Cl s 80 -3.239324 3 Cl s 14 -2.625130 1 C s 109 -2.623856 4 C s 138 -2.624452 5 C s 35 -2.045400 2 C s 41 -1.433888 2 C py 42 1.169532 2 C pz Vector 221 Occ=0.000000D+00 E= 4.506333D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -3.907029 3 Cl s 43 3.709203 2 C s 39 2.899530 2 C s 14 1.956770 1 C s 109 1.957661 4 C s 138 1.956530 5 C s 156 -1.106366 6 H s 176 -1.106493 8 H s 186 -1.106535 9 H s 196 -1.106573 10 H s Vector 222 Occ=0.000000D+00 E= 4.619131D+00 MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.160194 3 Cl s 63 6.868568 3 Cl s 43 -4.441743 2 C s 90 -4.331839 3 Cl dxx 93 -4.321663 3 Cl dyy 95 -4.326009 3 Cl dzz 62 -3.759443 3 Cl s 80 -3.726636 3 Cl s 84 -3.208853 3 Cl dxx 87 -3.189049 3 Cl dyy Vector 223 Occ=0.000000D+00 E= 4.757830D+00 MO Center= 2.8D-01, -8.6D-01, 4.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.941438 5 C s 109 -2.467315 4 C s 130 1.355039 5 C s 38 1.140647 2 C pz 101 -1.137160 4 C s 132 1.115235 5 C py 42 1.098700 2 C pz 151 1.079049 5 C dyy 37 1.030428 2 C py 104 1.004703 4 C pz Vector 224 Occ=0.000000D+00 E= 4.757873D+00 MO Center= -8.2D-01, -3.2D-01, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.122905 1 C s 109 -1.970314 4 C s 36 1.447583 2 C px 6 1.438934 1 C s 40 1.394480 2 C px 7 1.384464 1 C px 24 1.154570 1 C dxx 138 -1.151585 5 C s 27 0.996181 1 C dyy 101 -0.907970 4 C s Vector 225 Occ=0.000000D+00 E= 5.041935D+00 MO Center= -9.9D-01, -3.6D-01, 9.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.927440 1 C dyz 8 0.843300 1 C py 103 -0.765147 4 C py 165 0.746513 7 H s 117 -0.717400 4 C dyz 19 -0.616239 1 C dxy 166 -0.598433 7 H s 205 -0.582367 11 H s 9 -0.579012 1 C pz 169 0.553504 7 H py Vector 226 Occ=0.000000D+00 E= 5.041952D+00 MO Center= 2.4D-01, -1.3D+00, 4.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.775916 5 C pz 225 -0.767409 13 H s 146 -0.729612 5 C dyz 229 -0.621398 13 H py 226 0.615040 13 H s 117 0.575662 4 C dyz 131 -0.562468 5 C px 205 0.525647 11 H s 102 0.519097 4 C px 138 -0.519638 5 C s Vector 227 Occ=0.000000D+00 E= 5.051540D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.528497 4 C px 131 -0.528055 5 C px 198 0.517293 10 H px 238 -0.516997 14 H px 9 0.501608 1 C pz 180 0.483313 8 H pz 220 -0.481743 12 H pz 20 -0.459893 1 C dxz 113 0.459596 4 C dxx 142 -0.459348 5 C dxx Vector 228 Occ=0.000000D+00 E= 5.151172D+00 MO Center= -7.3D-01, 1.7D-01, 7.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.493319 5 C s 109 -1.428260 4 C s 55 -1.152804 2 C dxz 14 -1.064243 1 C s 175 -1.043574 8 H s 195 -1.022859 10 H s 45 0.978837 2 C py 9 -0.962982 1 C pz 130 -0.957377 5 C s 46 0.878006 2 C pz Vector 229 Occ=0.000000D+00 E= 5.151183D+00 MO Center= 3.5D-01, -1.0D+00, -7.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.264593 1 C s 109 -2.053781 4 C s 44 1.224842 2 C px 131 -1.168356 5 C px 215 -0.989846 12 H s 235 0.920841 14 H s 185 -0.886810 9 H s 6 -0.869515 1 C s 53 0.819789 2 C dxx 133 -0.793304 5 C pz Vector 230 Occ=0.000000D+00 E= 5.194108D+00 MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.809171 3 Cl s 57 -1.564371 2 C dyz 64 -1.143114 3 Cl s 39 -0.995238 2 C s 165 0.961377 7 H s 205 0.960752 11 H s 225 0.961489 13 H s 28 0.951290 1 C dyz 103 0.933209 4 C py 8 0.895853 1 C py Vector 231 Occ=0.000000D+00 E= 8.817245D+00 MO Center= -2.1D-01, -1.5D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.314709 4 C s 101 5.002493 4 C s 10 -4.355169 1 C s 6 -3.452541 1 C s 113 -2.558804 4 C dxx 116 -2.569212 4 C dyy 118 -2.542222 4 C dzz 119 -2.267325 4 C dxx 122 -2.189818 4 C dyy 124 -2.163595 4 C dzz Vector 232 Occ=0.000000D+00 E= 8.817248D+00 MO Center= -3.4D-01, -1.0D+00, -9.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.160824 5 C s 130 4.881127 5 C s 10 -4.773171 1 C s 6 -3.783094 1 C s 142 -2.495669 5 C dxx 147 -2.503419 5 C dzz 145 -2.484908 5 C dyy 148 -2.224429 5 C dxx 153 -2.125278 5 C dzz 151 -2.110167 5 C dyy Vector 233 Occ=0.000000D+00 E= 8.837850D+00 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.443878 2 C s 43 -8.318973 2 C s 35 4.938483 2 C s 56 -3.062555 2 C dyy 58 -3.037016 2 C dzz 53 -3.001905 2 C dxx 10 -2.952790 1 C s 47 -2.959509 2 C dxx 50 -2.963507 2 C dyy 52 -2.961879 2 C dzz Vector 234 Occ=0.000000D+00 E= 8.870016D+00 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.492587 2 C s 39 -5.786858 2 C s 6 -3.811720 1 C s 101 -3.813673 4 C s 130 -3.813466 5 C s 10 -2.941172 1 C s 105 -2.943588 4 C s 134 -2.943598 5 C s 14 -2.609208 1 C s 109 -2.609646 4 C s Vector 235 Occ=0.000000D+00 E= 1.437576D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.356817 3 Cl s 63 4.874333 3 Cl s 61 -3.142826 3 Cl s 43 -2.832865 2 C s 84 -2.642137 3 Cl dxx 87 -2.644134 3 Cl dyy 89 -2.643288 3 Cl dzz 90 -2.115806 3 Cl dxx 93 -2.104008 3 Cl dyy 95 -2.109003 3 Cl dzz Vector 236 Occ=0.000000D+00 E= 2.614658D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.491218 3 Cl px 65 2.473828 3 Cl px 69 -2.102568 3 Cl py 66 -2.087892 3 Cl py 71 -1.792113 3 Cl px 72 1.512529 3 Cl py 70 -1.184209 3 Cl pz 67 -1.175943 3 Cl pz 138 -1.080912 5 C s 74 1.003757 3 Cl px Vector 237 Occ=0.000000D+00 E= 2.614664D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.520998 3 Cl pz 67 2.503403 3 Cl pz 68 2.118104 3 Cl px 65 2.103320 3 Cl px 73 -1.813544 3 Cl pz 71 -1.523711 3 Cl px 109 -1.128378 4 C s 69 1.089747 3 Cl py 66 1.082141 3 Cl py 76 1.015773 3 Cl pz Vector 238 Occ=0.000000D+00 E= 2.742501D+01 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.632277 3 Cl py 69 2.620100 3 Cl py 67 -2.146958 3 Cl pz 70 -2.137026 3 Cl pz 72 -2.085105 3 Cl py 39 2.022168 2 C s 43 -1.723177 2 C s 73 1.700669 3 Cl pz 75 1.613232 3 Cl py 80 1.552292 3 Cl s Vector 239 Occ=0.000000D+00 E= 3.530137D+01 MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.947865 2 C s 43 -8.845541 2 C s 6 3.393543 1 C s 101 3.395698 4 C s 130 3.392282 5 C s 14 3.092411 1 C s 109 3.092775 4 C s 138 3.092215 5 C s 53 -2.838517 2 C dxx 56 -2.822616 2 C dyy Vector 240 Occ=0.000000D+00 E= 3.538095D+01 MO Center= -1.4D-01, -1.1D+00, -3.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.466513 5 C s 10 -4.795420 1 C s 130 4.482289 5 C s 126 -3.661579 5 C s 6 -2.877652 1 C s 105 -2.670240 4 C s 148 -2.478415 5 C dxx 151 -2.372605 5 C dyy 153 -2.368203 5 C dzz 2 2.351093 1 C s Vector 241 Occ=0.000000D+00 E= 3.538106D+01 MO Center= -4.1D-01, -1.1D-01, 1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.079889 4 C s 10 -5.852432 1 C s 101 4.248530 4 C s 6 -3.513654 1 C s 97 -3.471037 4 C s 2 2.870154 1 C s 119 -2.390439 4 C dxx 124 -2.262101 4 C dzz 122 -2.191668 4 C dyy 116 -2.132813 4 C dyy Vector 242 Occ=0.000000D+00 E= 3.578721D+01 MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.964379 2 C s 43 -8.794406 2 C s 10 -4.600524 1 C s 105 -4.598118 4 C s 134 -4.600324 5 C s 31 -3.780256 2 C s 35 3.648806 2 C s 56 -3.100635 2 C dyy 58 -3.039359 2 C dzz 53 -2.955483 2 C dxx Vector 243 Occ=0.000000D+00 E= 2.211506D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.979147 3 Cl s 61 -1.766761 3 Cl s 59 -1.555304 3 Cl s 64 1.209606 3 Cl s 63 1.087315 3 Cl s 62 0.775314 3 Cl s 43 -0.665140 2 C s 84 -0.624939 3 Cl dxx 87 -0.625357 3 Cl dyy 89 -0.625180 3 Cl dzz center of mass -------------- x = 0.06723312 y = 0.14735672 z = -0.12018541 moments of inertia (a.u.) ------------------ 586.548576447081 -51.408000164414 41.909119353509 -51.408000164414 497.349788572432 91.870384424715 41.909119353509 91.870384424715 535.066759330153 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000 1 1 0 0 -0.322239 -0.161120 -0.161120 0.000000 1 0 1 0 -0.706254 -0.353127 -0.353127 -0.000000 1 0 0 1 0.576057 0.288028 0.288028 0.000000 2 2 0 0 -29.678211 -85.420355 -85.420355 141.162498 2 1 1 0 -0.430036 -11.677974 -11.677974 22.925913 2 1 0 1 0.350936 9.518308 9.518308 -18.685680 2 0 2 0 -30.424984 -105.681588 -105.681588 180.938191 2 0 1 1 0.769070 20.867025 20.867025 -40.964981 2 0 0 2 -30.109444 -97.113724 -97.113724 164.118003 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 243 number of shells: 113 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 689 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111633 -0.416440 0.339482 0.000028 -0.000031 0.000015 2 C -0.236209 -0.517612 0.422223 -0.000032 0.000012 -0.000038 3 Cl 0.941051 2.062523 -1.682240 0.000026 0.000035 -0.000027 4 C 0.784015 0.024284 3.058709 -0.000010 -0.000003 0.000009 5 C 0.783843 -2.991458 -0.638455 -0.000004 0.000001 0.000031 6 H -3.810911 1.396134 1.015599 -0.000016 0.000008 0.000008 7 H -3.880413 -1.901347 1.550711 -0.000019 -0.000004 0.000003 8 H -3.810427 -0.714830 -1.572084 0.000001 -0.000002 -0.000012 9 H 0.114445 1.840231 3.755413 0.000004 0.000008 0.000002 10 H 2.840981 0.037825 3.070918 0.000012 0.000003 0.000015 11 H 0.136910 -1.446836 4.354904 0.000003 -0.000009 0.000004 12 H 0.113942 -3.309102 -2.557257 -0.000010 -0.000001 -0.000017 13 H 0.136706 -4.556692 0.542332 0.000002 -0.000020 -0.000003 14 H 2.840802 -3.000918 -0.654210 0.000014 0.000001 0.000009 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.47 | ---------------------------------------- | WALL | 0.01 | 0.47 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -618.14750782 0.0D+00 0.00005 0.00001 0.00000 0.00000 9.7 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 1.52318 0.00000 2 Stretch 1 6 1.08856 0.00002 3 Stretch 1 7 1.09260 0.00001 4 Stretch 1 8 1.08854 0.00001 5 Stretch 2 3 1.86881 0.00005 6 Stretch 2 4 1.52322 0.00003 7 Stretch 2 5 1.52321 0.00001 8 Stretch 4 9 1.08854 0.00001 9 Stretch 4 10 1.08854 0.00001 10 Stretch 4 11 1.09260 0.00001 11 Stretch 5 12 1.08855 0.00002 12 Stretch 5 13 1.09259 0.00001 13 Stretch 5 14 1.08854 0.00001 14 Bend 1 2 3 106.87007 0.00001 15 Bend 1 2 4 111.94891 0.00000 16 Bend 1 2 5 111.93940 -0.00000 17 Bend 2 1 6 111.16842 0.00001 18 Bend 2 1 7 109.25763 0.00001 19 Bend 2 1 8 111.15988 -0.00001 20 Bend 2 4 9 111.16451 0.00000 21 Bend 2 4 10 111.16746 0.00001 22 Bend 2 4 11 109.25604 -0.00000 23 Bend 2 5 12 111.16348 -0.00001 24 Bend 2 5 13 109.25204 0.00001 25 Bend 2 5 14 111.16998 -0.00000 26 Bend 3 2 4 106.86490 -0.00000 27 Bend 3 2 5 106.86902 0.00000 28 Bend 4 2 5 111.94440 -0.00000 29 Bend 6 1 7 108.31945 -0.00001 30 Bend 6 1 8 108.52817 -0.00000 31 Bend 7 1 8 108.32063 -0.00000 32 Bend 9 4 10 108.52195 -0.00001 33 Bend 9 4 11 108.32193 0.00000 34 Bend 10 4 11 108.32234 -0.00001 35 Bend 12 5 13 108.31994 -0.00000 36 Bend 12 5 14 108.52951 0.00000 37 Bend 13 5 14 108.31914 -0.00000 38 Torsion 1 2 4 9 -56.18071 -0.00001 39 Torsion 1 2 4 10 -177.19215 -0.00000 40 Torsion 1 2 4 11 63.31240 -0.00000 41 Torsion 1 2 5 12 56.16850 0.00000 42 Torsion 1 2 5 13 -63.31894 0.00000 43 Torsion 1 2 5 14 177.19058 0.00000 44 Torsion 3 2 1 6 -60.50455 -0.00000 45 Torsion 3 2 1 7 -179.99804 -0.00000 46 Torsion 3 2 1 8 60.51230 -0.00000 47 Torsion 3 2 4 9 60.50588 0.00000 48 Torsion 3 2 4 10 -60.50556 0.00000 49 Torsion 3 2 4 11 179.99899 0.00000 50 Torsion 3 2 5 12 -60.51542 -0.00000 51 Torsion 3 2 5 13 179.99714 -0.00000 52 Torsion 3 2 5 14 60.50666 -0.00000 53 Torsion 4 2 1 6 56.17892 0.00000 54 Torsion 4 2 1 7 -63.31457 0.00000 55 Torsion 4 2 1 8 177.19577 0.00000 56 Torsion 4 2 5 12 -177.19582 0.00000 57 Torsion 4 2 5 13 63.31674 0.00000 58 Torsion 4 2 5 14 -56.17374 -0.00000 59 Torsion 5 2 1 6 -177.18784 -0.00000 60 Torsion 5 2 1 7 63.31867 -0.00000 61 Torsion 5 2 1 8 -56.17099 -0.00000 62 Torsion 5 2 4 9 177.18876 0.00000 63 Torsion 5 2 4 10 56.17732 0.00000 64 Torsion 5 2 4 11 -63.31813 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d 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: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 243 number of shells: 113 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 689 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Time after variat. SCF: 10.4 Time prior to 1st pass: 10.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.85 96846004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475112924 -8.58D+02 5.24D-06 5.09D-08 10.9 d= 0,ls=0.0,diis 2 -618.1475112970 -4.61D-09 4.75D-06 1.77D-08 11.4 Total DFT energy = -618.147511296984 One electron energy = -1322.609121395707 Coulomb energy = 518.058510195770 Exchange-Corr. energy = -53.358241986086 Nuclear repulsion energy = 239.761341889039 Numeric. integr. density = 49.999997799756 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015265D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.653933 3 Cl s 59 0.411634 3 Cl s Vector 2 Occ=2.000000D+00 E=-1.025211D+01 MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565387 2 C s 31 0.453114 2 C s 39 0.109581 2 C s 43 -0.076956 2 C s 56 -0.027741 2 C dyy 58 -0.027365 2 C dzz 53 -0.026851 2 C dxx Vector 3 Occ=2.000000D+00 E=-1.017636D+01 MO Center= -1.0D+00, -1.7D-01, 5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.472508 1 C s 2 0.378681 1 C s 96 -0.302097 4 C s 97 -0.242108 4 C s 125 -0.070006 5 C s 126 -0.056104 5 C s 10 0.053380 1 C s 105 -0.035737 4 C s 6 0.026763 1 C s Vector 4 Occ=2.000000D+00 E=-1.017636D+01 MO Center= 1.8D-01, -6.9D-01, 6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.383981 4 C s 125 -0.368133 5 C s 97 0.307734 4 C s 126 -0.295030 5 C s 1 0.190956 1 C s 2 0.153038 1 C s 134 -0.044371 5 C s 105 0.042155 4 C s Vector 5 Occ=2.000000D+00 E=-1.017635D+01 MO Center= 3.0D-02, -9.3D-01, 2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.423090 5 C s 126 0.339081 5 C s 96 0.284119 4 C s 1 0.244336 1 C s 97 0.227706 4 C s 2 0.195822 1 C s 134 0.039379 5 C s 39 0.034007 2 C s 130 0.026062 5 C s Vector 6 Occ=2.000000D+00 E=-9.441110D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.612212 3 Cl s 61 0.500736 3 Cl s 60 -0.327278 3 Cl s 59 -0.121773 3 Cl s Vector 7 Occ=2.000000D+00 E=-7.204998D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.901217 3 Cl py 67 -0.735052 3 Cl pz 65 0.411164 3 Cl px 69 0.243704 3 Cl py 70 -0.198771 3 Cl pz 68 0.111186 3 Cl px 72 0.038649 3 Cl py 73 -0.031523 3 Cl pz Vector 8 Occ=2.000000D+00 E=-7.196016D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.930549 3 Cl pz 66 0.804259 3 Cl py 70 0.251548 3 Cl pz 69 0.217409 3 Cl py 65 -0.099256 3 Cl px 73 0.039335 3 Cl pz 72 0.033997 3 Cl py 68 -0.026831 3 Cl px Vector 9 Occ=2.000000D+00 E=-7.196016D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.159129 3 Cl px 67 0.340599 3 Cl pz 68 0.313338 3 Cl px 66 -0.251031 3 Cl py 70 0.092072 3 Cl pz 69 -0.067859 3 Cl py 71 0.048998 3 Cl px Vector 10 Occ=2.000000D+00 E=-8.673623D-01 MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.396513 3 Cl s 35 0.331334 2 C s 62 -0.224033 3 Cl s 43 -0.165684 2 C s 64 0.152363 3 Cl s 6 0.144648 1 C s 101 0.144645 4 C s 130 0.144637 5 C s 61 -0.124662 3 Cl s 80 0.124078 3 Cl s Vector 11 Occ=2.000000D+00 E=-7.670377D-01 MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.562081 3 Cl s 62 -0.313970 3 Cl s 64 0.235490 3 Cl s 43 0.185791 2 C s 61 -0.174122 3 Cl s 6 -0.153877 1 C s 101 -0.153864 4 C s 130 -0.153912 5 C s 35 -0.126599 2 C s 39 -0.102952 2 C s Vector 12 Occ=2.000000D+00 E=-7.078957D-01 MO Center= -1.0D-01, -2.2D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.370181 4 C s 6 -0.227005 1 C s 130 -0.143150 5 C s 97 -0.133482 4 C s 105 0.124252 4 C s 96 -0.089160 4 C s 38 0.085422 2 C pz 195 0.084109 10 H s 2 0.081855 1 C s 185 0.080579 9 H s Vector 13 Occ=2.000000D+00 E=-7.078894D-01 MO Center= -4.2D-01, -9.3D-01, -5.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.344785 5 C s 6 -0.296366 1 C s 126 -0.124326 5 C s 134 0.115727 5 C s 2 0.106869 1 C s 10 -0.099503 1 C s 36 0.086014 2 C px 125 -0.083044 5 C s 235 0.081920 14 H s 155 -0.074202 6 H s Vector 14 Occ=2.000000D+00 E=-5.579082D-01 MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.435048 2 C s 35 -0.371929 2 C s 63 0.168368 3 Cl s 6 0.131661 1 C s 101 0.131659 4 C s 130 0.131645 5 C s 7 -0.118449 1 C px 31 0.114649 2 C s 64 0.114163 3 Cl s 80 -0.112527 3 Cl s Vector 15 Occ=2.000000D+00 E=-4.754230D-01 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.167315 3 Cl s 75 0.132647 3 Cl py 63 0.129726 3 Cl s 103 -0.117217 4 C py 37 -0.115070 2 C py 133 0.113525 5 C pz 76 -0.108202 3 Cl pz 8 -0.104475 1 C py 38 0.093837 2 C pz 41 -0.091549 2 C py Vector 16 Occ=2.000000D+00 E=-4.609946D-01 MO Center= -3.3D-01, -5.2D-01, 2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.137867 2 C pz 131 0.134892 5 C px 9 0.133020 1 C pz 104 -0.129258 4 C pz 155 0.125325 6 H s 235 0.119939 14 H s 105 -0.116794 4 C s 127 0.096156 5 C px 5 0.095178 1 C pz 42 0.095103 2 C pz Vector 17 Occ=2.000000D+00 E=-4.609879D-01 MO Center= -9.8D-02, -4.2D-01, 5.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.150205 2 C px 102 0.139802 4 C px 7 -0.124359 1 C px 185 -0.122516 9 H s 132 0.115752 5 C py 195 0.112699 10 H s 10 0.108063 1 C s 215 -0.104387 12 H s 40 0.103594 2 C px 32 0.101262 2 C px Vector 18 Occ=2.000000D+00 E=-4.106397D-01 MO Center= -2.8D-01, -3.3D-01, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 -0.185700 11 H s 103 0.181126 4 C py 8 -0.151680 1 C py 204 -0.132434 11 H s 99 0.129880 4 C py 165 0.129827 7 H s 107 0.120408 4 C py 4 -0.109525 1 C py 12 -0.100899 1 C py 104 -0.095664 4 C pz Vector 19 Occ=2.000000D+00 E=-4.106322D-01 MO Center= -3.6D-01, -1.1D+00, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.182180 13 H s 133 0.158438 5 C pz 9 -0.142358 1 C pz 165 -0.139471 7 H s 224 0.129928 13 H s 132 -0.127101 5 C py 129 0.113654 5 C pz 137 0.107004 5 C pz 5 -0.102977 1 C pz 164 -0.099468 7 H s Vector 20 Occ=2.000000D+00 E=-3.836243D-01 MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.146150 4 C px 131 -0.146182 5 C px 9 0.138718 1 C pz 155 0.122084 6 H s 175 -0.122082 8 H s 185 -0.122066 9 H s 195 0.122061 10 H s 215 0.122082 12 H s 235 -0.122082 14 H s 8 0.113175 1 C py Vector 21 Occ=2.000000D+00 E=-3.620176D-01 MO Center= -1.9D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.148512 2 C pz 36 0.138881 2 C px 104 -0.134385 4 C pz 7 -0.130217 1 C px 175 0.129948 8 H s 102 -0.129088 4 C px 215 0.123208 12 H s 42 0.114327 2 C pz 9 -0.112251 1 C pz 40 0.106900 2 C px Vector 22 Occ=2.000000D+00 E=-3.620149D-01 MO Center= -1.9D-01, -3.8D-01, 3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.142917 2 C px 7 0.134013 1 C px 37 0.132225 2 C py 131 0.131109 5 C px 155 -0.129333 6 H s 185 -0.121887 9 H s 132 -0.113013 5 C py 40 -0.110015 2 C px 8 -0.108508 1 C py 133 -0.108911 5 C pz Vector 23 Occ=2.000000D+00 E=-3.523498D-01 MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.279341 3 Cl py 76 -0.227891 3 Cl pz 66 -0.181821 3 Cl py 67 0.148331 3 Cl pz 64 0.145608 3 Cl s 78 0.143890 3 Cl py 72 0.136929 3 Cl py 37 -0.132936 2 C py 80 -0.129163 3 Cl s 74 0.127454 3 Cl px Vector 24 Occ=2.000000D+00 E=-2.928412D-01 MO Center= 4.2D-01, 9.1D-01, -6.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.399316 3 Cl pz 74 0.300978 3 Cl px 79 0.280264 3 Cl pz 67 -0.248670 3 Cl pz 77 0.211241 3 Cl px 73 0.188437 3 Cl pz 75 0.188383 3 Cl py 65 -0.187432 3 Cl px 71 0.142033 3 Cl px 78 0.132215 3 Cl py Vector 25 Occ=2.000000D+00 E=-2.928396D-01 MO Center= 3.9D-01, 8.6D-01, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.404002 3 Cl px 75 -0.312450 3 Cl py 77 0.283553 3 Cl px 65 -0.251589 3 Cl px 78 -0.219297 3 Cl py 66 0.194575 3 Cl py 71 0.190649 3 Cl px 76 -0.157101 3 Cl pz 72 -0.147445 3 Cl py 79 -0.110263 3 Cl pz Vector 26 Occ=0.000000D+00 E=-1.404242D-02 MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.947768 2 C s 14 -3.533701 1 C s 109 -3.533744 4 C s 138 -3.534133 5 C s 80 -1.212752 3 Cl s 167 0.854859 7 H s 207 0.854867 11 H s 227 0.854873 13 H s 157 0.561201 6 H s 177 0.561214 8 H s Vector 27 Occ=0.000000D+00 E=-1.882520D-03 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.914343 3 Cl s 43 -1.363969 2 C s 45 -1.366673 2 C py 14 -1.164007 1 C s 109 -1.163437 4 C s 138 -1.164221 5 C s 46 1.114486 2 C pz 82 -0.805860 3 Cl py 83 0.657295 3 Cl pz 44 -0.623538 2 C px Vector 28 Occ=0.000000D+00 E= 1.437480D-02 MO Center= -5.4D-02, -7.8D-01, 1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.377463 4 C s 138 -2.898392 5 C s 207 -1.721371 11 H s 187 -1.490311 9 H s 14 -1.479206 1 C s 197 -1.355606 10 H s 217 1.219674 12 H s 227 1.139741 13 H s 177 0.825358 8 H s 237 0.664889 14 H s Vector 29 Occ=0.000000D+00 E= 1.437576D-02 MO Center= -7.4D-01, -9.6D-01, 4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.200538 1 C s 138 -3.381096 5 C s 167 -1.651878 7 H s 157 -1.487027 6 H s 237 1.337222 14 H s 227 1.329553 13 H s 177 -1.244170 8 H s 217 0.861232 12 H s 109 -0.819616 4 C s 197 0.625589 10 H s Vector 30 Occ=0.000000D+00 E= 2.775703D-02 MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.553167 2 C s 14 -1.754879 1 C s 109 -1.754555 4 C s 138 -1.753983 5 C s 167 -1.466380 7 H s 207 -1.466526 11 H s 227 -1.466295 13 H s 157 0.918446 6 H s 177 0.918398 8 H s 187 0.918517 9 H s Vector 31 Occ=0.000000D+00 E= 3.731923D-02 MO Center= -3.9D-01, -7.2D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.793830 4 C s 14 -5.093312 1 C s 138 -3.698946 5 C s 237 2.672459 14 H s 217 -2.607918 12 H s 157 2.419360 6 H s 177 -2.330360 8 H s 46 -2.307501 2 C pz 207 -1.973328 11 H s 44 -1.662331 2 C px Vector 32 Occ=0.000000D+00 E= 3.732134D-02 MO Center= 3.2D-02, -5.0D-02, 8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.019729 5 C s 14 -7.213310 1 C s 187 -2.888374 9 H s 197 2.902566 10 H s 44 -2.355183 2 C px 227 -1.799389 13 H s 45 1.760003 2 C py 177 1.740274 8 H s 15 -1.695203 1 C px 157 -1.614515 6 H s Vector 33 Occ=0.000000D+00 E= 5.043109D-02 MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.883170 2 C s 14 -7.318408 1 C s 109 -7.319148 4 C s 138 -7.319123 5 C s 140 -2.681745 5 C py 112 2.639358 4 C pz 15 -2.499499 1 C px 167 -0.873598 7 H s 207 -0.872383 11 H s 227 -0.874139 13 H s Vector 34 Occ=0.000000D+00 E= 5.226815D-02 MO Center= -2.4D-01, -5.3D-01, 1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 4.920552 11 H s 167 -3.003382 7 H s 187 -2.748631 9 H s 197 -2.606502 10 H s 157 2.081062 6 H s 227 -1.916665 13 H s 237 1.560879 14 H s 111 1.534894 4 C py 177 1.187533 8 H s 17 1.017338 1 C pz Vector 35 Occ=0.000000D+00 E= 5.226984D-02 MO Center= -6.5D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.575430 13 H s 167 -3.947756 7 H s 217 -2.706254 12 H s 177 2.487921 8 H s 237 -2.272673 14 H s 157 1.808397 6 H s 16 -1.361773 1 C py 141 -1.199720 5 C pz 139 0.948242 5 C px 140 0.924975 5 C py Vector 36 Occ=0.000000D+00 E= 7.848373D-02 MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.300720 2 C s 14 -8.028898 1 C s 109 -8.032743 4 C s 138 -8.030031 5 C s 45 -3.465097 2 C py 46 2.827710 2 C pz 141 -2.510742 5 C pz 111 2.338393 4 C py 167 2.319132 7 H s 207 2.319447 11 H s Vector 37 Occ=0.000000D+00 E= 7.896066D-02 MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.837153 6 H s 177 -4.837446 8 H s 187 -4.836983 9 H s 197 4.836821 10 H s 217 4.837761 12 H s 237 -4.837016 14 H s 110 -1.804752 4 C px 139 1.805240 5 C px 17 -1.712759 1 C pz 16 -1.397569 1 C py Vector 38 Occ=0.000000D+00 E= 9.226743D-02 MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 19.577627 5 C s 109 -13.400231 4 C s 45 9.612399 2 C py 46 9.486133 2 C pz 14 -6.176578 1 C s 140 5.371336 5 C py 44 -4.106472 2 C px 110 3.332062 4 C px 112 3.330308 4 C pz 177 -2.589240 8 H s Vector 39 Occ=0.000000D+00 E= 9.226871D-02 MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.041592 1 C s 109 -14.869500 4 C s 44 12.658710 2 C px 46 6.206126 2 C pz 15 5.749529 1 C px 112 4.777252 4 C pz 138 -4.165980 5 C s 217 -2.578769 12 H s 139 -2.451733 5 C px 141 -2.311567 5 C pz Vector 40 Occ=0.000000D+00 E= 1.072620D-01 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 15.430557 3 Cl s 43 -13.291780 2 C s 45 -8.949945 2 C py 46 7.299582 2 C pz 44 -4.084354 2 C px 82 -3.789735 3 Cl py 83 3.090552 3 Cl pz 81 -1.728665 3 Cl px 111 1.640124 4 C py 39 1.553702 2 C s Vector 41 Occ=0.000000D+00 E= 1.108774D-01 MO Center= 2.9D-01, 1.2D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.167879 13 H s 207 -2.846504 11 H s 140 1.621101 5 C py 167 -1.320709 7 H s 82 -1.225008 3 Cl py 83 -1.209728 3 Cl pz 112 1.186395 4 C pz 138 -1.042232 5 C s 45 0.862877 2 C py 46 0.845116 2 C pz Vector 42 Occ=0.000000D+00 E= 1.108788D-01 MO Center= -5.5D-02, 3.9D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 4.049328 7 H s 207 -3.168015 11 H s 81 -1.613857 3 Cl px 15 1.376753 1 C px 44 1.131599 2 C px 112 1.067638 4 C pz 14 -1.012407 1 C s 227 -0.881119 13 H s 83 -0.793281 3 Cl pz 109 0.790277 4 C s Vector 43 Occ=0.000000D+00 E= 1.191363D-01 MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -13.175435 2 C s 14 12.302816 1 C s 109 12.305683 4 C s 138 12.305832 5 C s 157 -2.375078 6 H s 177 -2.375299 8 H s 187 -2.375539 9 H s 197 -2.375392 10 H s 217 -2.375023 12 H s 237 -2.375195 14 H s Vector 44 Occ=0.000000D+00 E= 1.363402D-01 MO Center= 2.2D-01, -5.7D-01, 1.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.291836 4 C s 138 -9.975525 5 C s 14 -8.313027 1 C s 207 -5.134537 11 H s 237 2.944053 14 H s 157 2.844981 6 H s 227 2.801140 13 H s 197 -2.364268 10 H s 167 2.334037 7 H s 187 -2.151656 9 H s Vector 45 Occ=0.000000D+00 E= 1.363431D-01 MO Center= -1.1D+00, -1.5D+00, -1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.319261 1 C s 138 -15.361568 5 C s 167 -4.582215 7 H s 227 4.312436 13 H s 217 3.007759 12 H s 177 -2.941445 8 H s 187 2.157273 9 H s 139 2.083341 5 C px 16 -1.982503 1 C py 197 -1.920390 10 H s Vector 46 Occ=0.000000D+00 E= 1.468041D-01 MO Center= -7.4D-01, -6.1D-01, -9.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 21.730791 4 C s 138 -11.391587 5 C s 14 -10.342885 1 C s 46 -7.966522 2 C pz 112 -4.936963 4 C pz 177 -4.720672 8 H s 217 -4.671968 12 H s 44 -4.567309 2 C px 45 -4.411262 2 C py 141 -3.621230 5 C pz Vector 47 Occ=0.000000D+00 E= 1.468074D-01 MO Center= 6.6D-01, 4.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.132563 1 C s 138 -18.515190 5 C s 44 8.449560 2 C px 15 5.384972 1 C px 45 -5.375203 2 C py 197 -4.569745 10 H s 187 4.481930 9 H s 139 4.124593 5 C px 237 -3.698486 14 H s 157 3.522215 6 H s Vector 48 Occ=0.000000D+00 E= 1.506354D-01 MO Center= -3.5D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.187084 2 C s 14 -13.254074 1 C s 109 -13.287177 4 C s 138 -13.281311 5 C s 140 -3.829235 5 C py 112 3.744067 4 C pz 45 -3.506149 2 C py 15 -3.478992 1 C px 46 2.861374 2 C pz 167 -2.756443 7 H s Vector 49 Occ=0.000000D+00 E= 1.517075D-01 MO Center= -6.6D-02, -3.7D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -10.875035 5 C s 14 9.931834 1 C s 227 -5.357725 13 H s 44 5.259401 2 C px 167 4.890895 7 H s 217 4.452694 12 H s 177 -4.411309 8 H s 140 -4.252334 5 C py 16 3.872816 1 C py 45 -3.866045 2 C py Vector 50 Occ=0.000000D+00 E= 1.517113D-01 MO Center= 2.3D-01, 4.0D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.999953 4 C s 14 -6.847094 1 C s 207 5.914117 11 H s 138 -5.192674 5 C s 46 -5.131630 2 C pz 111 4.739883 4 C py 187 -4.134861 9 H s 157 3.895481 6 H s 112 -3.820835 4 C pz 197 -3.824349 10 H s Vector 51 Occ=0.000000D+00 E= 1.538262D-01 MO Center= -1.8D-02, 1.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 4.434266 2 C pz 112 -4.287750 4 C pz 44 4.196075 2 C px 15 -3.992275 1 C px 197 3.854733 10 H s 110 -3.670971 4 C px 177 -3.607378 8 H s 17 -3.314383 1 C pz 141 -3.303689 5 C pz 187 3.081831 9 H s Vector 52 Occ=0.000000D+00 E= 1.538297D-01 MO Center= -2.6D-02, -2.3D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -4.258637 2 C px 15 4.044016 1 C px 45 3.985168 2 C py 237 -3.864605 14 H s 140 -3.795909 5 C py 139 3.708985 5 C px 157 3.626105 6 H s 16 -3.070871 1 C py 217 -3.053591 12 H s 111 -2.920490 4 C py Vector 53 Occ=0.000000D+00 E= 1.687864D-01 MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.774259 2 C s 45 6.440697 2 C py 46 -5.255845 2 C pz 44 2.939431 2 C px 140 -2.952122 5 C py 64 -2.864426 3 Cl s 112 2.542021 4 C pz 16 -2.394790 1 C py 111 -2.298505 4 C py 14 -2.097252 1 C s Vector 54 Occ=0.000000D+00 E= 1.747224D-01 MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 8.599813 6 H s 177 -8.598960 8 H s 187 -8.599578 9 H s 197 8.599505 10 H s 217 8.598961 12 H s 237 -8.600477 14 H s 110 -7.410360 4 C px 139 7.413799 5 C px 17 -7.032999 1 C pz 16 -5.738470 1 C py Vector 55 Occ=0.000000D+00 E= 1.835719D-01 MO Center= -5.6D-01, -3.8D-01, 1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.334926 4 C s 14 -8.450221 1 C s 207 -5.970230 11 H s 167 4.914605 7 H s 44 -4.713687 2 C px 46 -4.247937 2 C pz 187 3.172000 9 H s 157 -2.942536 6 H s 111 -2.918974 4 C py 197 2.506331 10 H s Vector 56 Occ=0.000000D+00 E= 1.835785D-01 MO Center= -2.7D-01, -1.5D+00, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 10.856838 5 C s 14 -6.990606 1 C s 227 -6.286191 13 H s 45 4.225283 2 C py 167 4.052935 7 H s 44 -3.886146 2 C px 109 -3.849681 4 C s 141 3.186091 5 C pz 217 3.148624 12 H s 46 3.008394 2 C pz Vector 57 Occ=0.000000D+00 E= 1.872985D-01 MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 89.024961 2 C s 14 -24.826382 1 C s 109 -24.821547 4 C s 138 -24.841347 5 C s 80 -16.097610 3 Cl s 15 -6.146353 1 C px 112 5.283911 4 C pz 140 -4.753323 5 C py 39 -4.324773 2 C s 82 3.353948 3 Cl py Vector 58 Occ=0.000000D+00 E= 2.279056D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.442062 4 C px 139 -2.439380 5 C px 17 2.316464 1 C pz 156 -2.214012 6 H s 176 2.214047 8 H s 186 2.214561 9 H s 196 -2.214594 10 H s 216 -2.213241 12 H s 236 2.213417 14 H s 16 1.888767 1 C py Vector 59 Occ=0.000000D+00 E= 2.332365D-01 MO Center= -1.7D-01, -3.0D-01, 4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 32.195536 4 C s 14 -22.727159 1 C s 46 -9.919713 2 C pz 138 -9.468606 5 C s 44 -9.066602 2 C px 112 -5.881070 4 C pz 15 -5.549237 1 C px 110 -5.238342 4 C px 111 -4.250173 4 C py 45 -3.947078 2 C py Vector 60 Occ=0.000000D+00 E= 2.332479D-01 MO Center= -1.9D-01, -4.8D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 31.708372 5 C s 14 -24.059748 1 C s 44 -9.601000 2 C px 45 8.704995 2 C py 109 -7.658176 4 C s 15 -5.875151 1 C px 46 5.312725 2 C pz 139 -5.320863 5 C px 141 5.151138 5 C pz 140 4.815557 5 C py Vector 61 Occ=0.000000D+00 E= 2.519171D-01 MO Center= -1.3D-01, -6.2D-01, 1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 28.941678 5 C s 14 -18.652219 1 C s 45 10.873549 2 C py 109 -10.293637 4 C s 44 -10.003244 2 C px 46 7.753509 2 C pz 140 7.574025 5 C py 15 -6.196854 1 C px 141 4.686585 5 C pz 139 -4.109226 5 C px Vector 62 Occ=0.000000D+00 E= 2.519304D-01 MO Center= -2.4D-01, -2.1D-01, 5.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 27.476157 4 C s 14 -22.645251 1 C s 44 -12.139222 2 C px 46 -10.934836 2 C pz 112 -7.941643 4 C pz 15 -7.523329 1 C px 138 -4.824999 5 C s 110 -3.886229 4 C px 45 -3.373642 2 C py 111 -2.923439 4 C py Vector 63 Occ=0.000000D+00 E= 2.659086D-01 MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -32.730952 3 Cl s 43 30.118206 2 C s 45 14.523396 2 C py 46 -11.832818 2 C pz 44 6.617627 2 C px 82 6.609052 3 Cl py 83 -5.391465 3 Cl pz 10 -4.017144 1 C s 105 -4.017239 4 C s 134 -4.014853 5 C s Vector 64 Occ=0.000000D+00 E= 2.821097D-01 MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 47.220210 2 C s 14 -23.647839 1 C s 109 -23.625328 4 C s 138 -23.632097 5 C s 80 7.609089 3 Cl s 39 6.859838 2 C s 10 -5.164899 1 C s 105 -5.163652 4 C s 134 -5.165903 5 C s 140 -4.786350 5 C py Vector 65 Occ=0.000000D+00 E= 3.146486D-01 MO Center= -5.1D-01, -7.8D-01, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -21.132835 5 C s 14 20.950437 1 C s 44 -4.603415 2 C px 134 -4.601011 5 C s 10 4.563486 1 C s 226 4.381253 13 H s 166 -4.343094 7 H s 236 4.214723 14 H s 156 -4.180025 6 H s 216 4.152676 12 H s Vector 66 Occ=0.000000D+00 E= 3.146525D-01 MO Center= 3.0D-02, -2.8D-01, 8.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 24.298954 4 C s 14 -12.300252 1 C s 138 -11.988379 5 C s 105 5.289769 4 C s 206 -5.036313 11 H s 186 -4.810929 9 H s 196 -4.811214 10 H s 46 4.387831 2 C pz 141 -3.781029 5 C pz 17 -3.728325 1 C pz Vector 67 Occ=0.000000D+00 E= 3.872573D-01 MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 61.714444 2 C s 80 -27.053644 3 Cl s 82 5.503256 3 Cl py 45 5.313863 2 C py 83 -4.500517 3 Cl pz 46 -4.332435 2 C pz 156 -3.576107 6 H s 176 -3.589901 8 H s 186 -3.575863 9 H s 196 -3.589819 10 H s Vector 68 Occ=0.000000D+00 E= 3.890047D-01 MO Center= -1.5D-01, -2.4D-01, -1.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -4.290658 5 C s 10 3.903555 1 C s 227 3.008602 13 H s 167 -2.766237 7 H s 140 2.558908 5 C py 226 2.551590 13 H s 166 -2.391048 7 H s 17 2.202962 1 C pz 141 -2.033541 5 C pz 16 -1.713524 1 C py Vector 69 Occ=0.000000D+00 E= 3.890084D-01 MO Center= 6.1D-02, 5.1D-02, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 4.721978 4 C s 207 -3.334989 11 H s 206 -2.865464 11 H s 10 -2.676174 1 C s 111 -2.524799 4 C py 112 2.440415 4 C pz 134 -2.076464 5 C s 16 2.014186 1 C py 167 1.878454 7 H s 101 -1.620947 4 C s Vector 70 Occ=0.000000D+00 E= 4.078296D-01 MO Center= 2.0D-01, -2.7D-01, 3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.800169 1 C s 10 9.792977 1 C s 138 -8.519541 5 C s 44 6.588247 2 C px 134 -6.515596 5 C s 109 -4.286184 4 C s 105 -3.278388 4 C s 6 -2.759846 1 C s 45 -2.653726 2 C py 186 2.560143 9 H s Vector 71 Occ=0.000000D+00 E= 4.078345D-01 MO Center= -4.4D-01, -2.6D-01, 4.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.308157 4 C s 138 -9.866714 5 C s 105 9.416202 4 C s 134 -7.544610 5 C s 46 -5.696062 2 C pz 45 -4.076118 2 C py 101 -2.653586 4 C s 156 2.494169 6 H s 14 -2.446404 1 C s 236 2.350326 14 H s Vector 72 Occ=0.000000D+00 E= 4.141978D-01 MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.503851 2 C s 14 -12.820805 1 C s 109 -12.818175 4 C s 138 -12.815640 5 C s 80 11.255543 3 Cl s 45 -9.257527 2 C py 46 7.553103 2 C pz 39 -6.404275 2 C s 44 -4.224926 2 C px 64 4.107070 3 Cl s Vector 73 Occ=0.000000D+00 E= 4.375817D-01 MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.003240 2 C s 80 -15.348653 3 Cl s 39 -11.662114 2 C s 14 -4.579059 1 C s 109 -4.577118 4 C s 138 -4.581804 5 C s 10 3.362391 1 C s 105 3.361140 4 C s 134 3.360912 5 C s 35 3.188297 2 C s Vector 74 Occ=0.000000D+00 E= 4.621084D-01 MO Center= 3.1D-01, 7.0D-01, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.863304 4 C s 14 -5.628768 1 C s 138 -3.244368 5 C s 46 -2.975838 2 C pz 105 -2.734927 4 C s 42 2.556260 2 C pz 44 -2.391093 2 C px 40 2.054017 2 C px 187 -1.757157 9 H s 10 1.727090 1 C s Vector 75 Occ=0.000000D+00 E= 4.621117D-01 MO Center= 2.0D-01, 4.2D-01, -6.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.353196 5 C s 14 -6.999860 1 C s 44 -2.971768 2 C px 134 -2.586868 5 C s 40 2.552588 2 C px 45 2.412684 2 C py 10 2.143494 1 C s 41 -2.074746 2 C py 217 -1.706916 12 H s 237 -1.544976 14 H s Vector 76 Occ=0.000000D+00 E= 4.681513D-01 MO Center= -5.3D-03, -1.2D-02, 9.3D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.332319 2 C s 39 11.504303 2 C s 14 -10.133547 1 C s 109 -10.163725 4 C s 138 -10.151814 5 C s 10 -9.234974 1 C s 105 -9.232049 4 C s 134 -9.226166 5 C s 80 -8.790900 3 Cl s 6 2.877548 1 C s Vector 77 Occ=0.000000D+00 E= 4.774329D-01 MO Center= 6.9D-02, 1.2D-01, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 25.989631 4 C s 14 -17.107663 1 C s 46 -9.584414 2 C pz 138 -8.900971 5 C s 44 -8.043209 2 C px 112 -4.282463 4 C pz 45 -4.149004 2 C py 105 3.292260 4 C s 15 -2.972131 1 C px 10 -2.173139 1 C s Vector 78 Occ=0.000000D+00 E= 4.774410D-01 MO Center= 1.1D-01, 2.9D-01, -4.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 24.879804 5 C s 14 -20.143248 1 C s 44 -9.474700 2 C px 45 7.987445 2 C py 109 -4.738524 4 C s 46 4.495026 2 C pz 140 3.925475 5 C py 15 -3.499323 1 C px 134 3.158571 5 C s 10 -2.553708 1 C s Vector 79 Occ=0.000000D+00 E= 5.172568D-01 MO Center= -7.2D-02, 3.8D-03, -2.1D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -11.145154 5 C s 109 11.029725 4 C s 46 -5.435551 2 C pz 45 -4.458567 2 C py 141 -3.769318 5 C pz 112 -3.211805 4 C pz 111 -3.180874 4 C py 187 2.635234 9 H s 217 -2.614078 12 H s 140 -2.530391 5 C py Vector 80 Occ=0.000000D+00 E= 5.172613D-01 MO Center= 5.9D-02, -3.3D-02, 2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.802119 1 C s 44 6.626793 2 C px 109 -6.497060 4 C s 138 -6.302894 5 C s 15 4.531376 1 C px 110 3.215852 4 C px 139 3.186611 5 C px 197 -2.869890 10 H s 237 -2.860476 14 H s 16 -2.028802 1 C py Vector 81 Occ=0.000000D+00 E= 5.217025D-01 MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -8.467874 2 C s 10 7.973418 1 C s 105 7.971141 4 C s 134 7.970157 5 C s 64 4.925409 3 Cl s 80 -3.257427 3 Cl s 39 -2.869210 2 C s 14 2.850836 1 C s 109 2.851628 4 C s 138 2.851591 5 C s Vector 82 Occ=0.000000D+00 E= 5.248761D-01 MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 4.007388 4 C px 139 -4.012840 5 C px 17 3.804540 1 C pz 16 3.106131 1 C py 141 -2.797902 5 C pz 157 -2.785189 6 H s 177 2.781619 8 H s 187 2.780972 9 H s 197 -2.780412 10 H s 217 -2.782924 12 H s Vector 83 Occ=0.000000D+00 E= 5.584216D-01 MO Center= -2.5D-02, -4.8D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 16.316311 5 C s 109 -10.637522 4 C s 14 -5.688575 1 C s 45 5.141856 2 C py 46 4.942732 2 C pz 134 -3.857941 5 C s 186 -2.609453 9 H s 105 2.510789 4 C s 156 -2.491463 6 H s 44 -2.440136 2 C px Vector 84 Occ=0.000000D+00 E= 5.584271D-01 MO Center= -3.0D-01, -2.4D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.554586 1 C s 109 -12.697267 4 C s 44 6.672603 2 C px 10 -3.680898 1 C s 46 3.493372 2 C pz 105 2.996851 4 C s 138 -2.867174 5 C s 196 -2.551944 10 H s 236 -2.312387 14 H s 15 2.289872 1 C px Vector 85 Occ=0.000000D+00 E= 5.611285D-01 MO Center= -1.7D-01, -6.6D-01, 1.3D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -4.834424 11 H s 109 4.587483 4 C s 167 2.564541 7 H s 14 -2.437044 1 C s 107 2.443962 4 C py 111 -2.305522 4 C py 206 2.268790 11 H s 227 2.271734 13 H s 138 -2.155198 5 C s 105 -2.073168 4 C s Vector 86 Occ=0.000000D+00 E= 5.611313D-01 MO Center= -7.0D-01, -1.2D+00, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.271438 13 H s 167 -4.102177 7 H s 138 -4.040027 5 C s 14 3.882109 1 C s 137 2.044600 5 C pz 141 -2.008127 5 C pz 226 -2.006574 13 H s 13 -1.990514 1 C pz 217 -1.956246 12 H s 166 1.927217 7 H s Vector 87 Occ=0.000000D+00 E= 5.621834D-01 MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.128980 6 H s 177 -3.139258 8 H s 187 -3.130191 9 H s 197 3.132512 10 H s 217 3.138705 12 H s 237 -3.130651 14 H s 106 2.301471 4 C px 135 -2.301108 5 C px 13 2.189490 1 C pz 110 -1.845583 4 C px Vector 88 Occ=0.000000D+00 E= 5.755587D-01 MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.152474 2 C s 39 15.880152 2 C s 14 -9.972907 1 C s 109 -9.949846 4 C s 138 -9.957473 5 C s 10 -7.904288 1 C s 105 -7.907464 4 C s 134 -7.908760 5 C s 136 -3.327493 5 C py 108 3.224814 4 C pz Vector 89 Occ=0.000000D+00 E= 5.871158D-01 MO Center= -4.3D-01, -6.1D-01, -2.9D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.021841 1 C s 138 -9.765440 5 C s 10 5.399866 1 C s 134 -5.261950 5 C s 44 4.209744 2 C px 15 3.979547 1 C px 45 -2.700043 2 C py 166 -2.631694 7 H s 140 -2.603270 5 C py 226 2.566407 13 H s Vector 90 Occ=0.000000D+00 E= 5.871205D-01 MO Center= 3.5D-02, -2.5D-01, 7.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.424864 4 C s 105 6.152612 4 C s 138 -5.929578 5 C s 14 -5.499134 1 C s 46 -3.977638 2 C pz 112 -3.613549 4 C pz 134 -3.193688 5 C s 206 -3.001421 11 H s 10 -2.961895 1 C s 110 -2.456757 4 C px Vector 91 Occ=0.000000D+00 E= 5.973621D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.382705 2 C s 80 -19.339466 3 Cl s 39 7.363347 2 C s 45 6.380971 2 C py 46 -5.199315 2 C pz 82 3.550283 3 Cl py 44 2.909874 2 C px 83 -2.895583 3 Cl pz 137 -2.234741 5 C pz 107 2.087793 4 C py Vector 92 Occ=0.000000D+00 E= 6.030727D-01 MO Center= -9.3D-02, -1.3D-01, 3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 3.248810 5 C s 10 -2.511738 1 C s 44 2.324618 2 C px 138 2.317937 5 C s 156 2.236596 6 H s 45 -2.061879 2 C py 186 1.986734 9 H s 236 -1.915238 14 H s 14 -1.786244 1 C s 226 -1.672505 13 H s Vector 93 Occ=0.000000D+00 E= 6.030820D-01 MO Center= -1.2D-01, -3.5D-01, 4.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.327408 4 C s 46 2.391785 2 C pz 109 2.370156 4 C s 10 -2.295771 1 C s 176 2.254382 8 H s 44 2.120693 2 C px 216 2.077005 12 H s 196 -1.797650 10 H s 206 -1.714478 11 H s 14 -1.633688 1 C s Vector 94 Occ=0.000000D+00 E= 6.465685D-01 MO Center= -6.4D-01, -2.3D-01, 3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.666236 1 C s 10 13.752082 1 C s 109 -12.801473 4 C s 138 -8.891749 5 C s 105 -8.113921 4 C s 134 -5.631919 5 C s 166 -5.522567 7 H s 156 -4.870066 6 H s 176 -4.669656 8 H s 15 3.893707 1 C px Vector 95 Occ=0.000000D+00 E= 6.465730D-01 MO Center= 2.6D-01, -6.0D-01, 3.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 19.897382 5 C s 109 -17.649005 4 C s 134 12.624683 5 C s 105 -11.192585 4 C s 226 -5.072442 13 H s 236 -4.774998 14 H s 206 4.493398 11 H s 196 4.452104 10 H s 216 -3.983091 12 H s 186 3.313080 9 H s Vector 96 Occ=0.000000D+00 E= 6.594473D-01 MO Center= 3.3D-02, 7.2D-02, -5.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 44.798980 2 C s 64 -11.129993 3 Cl s 14 -10.246509 1 C s 109 -10.234150 4 C s 138 -10.248450 5 C s 39 5.169234 2 C s 45 -4.194723 2 C py 63 3.963245 3 Cl s 166 -3.554161 7 H s 206 -3.555176 11 H s Vector 97 Occ=0.000000D+00 E= 6.814889D-01 MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 62.474835 2 C s 39 -34.184345 2 C s 14 -17.265418 1 C s 109 -17.253347 4 C s 138 -17.253288 5 C s 80 -13.799863 3 Cl s 35 9.449615 2 C s 10 6.369514 1 C s 105 6.380649 4 C s 134 6.376567 5 C s Vector 98 Occ=0.000000D+00 E= 7.169888D-01 MO Center= -2.8D-01, -5.3D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.599136 4 C s 10 -1.942551 1 C s 107 -1.841576 4 C py 13 -1.558464 1 C pz 106 -1.543651 4 C px 207 1.334130 11 H s 44 -1.220805 2 C px 46 -1.226198 2 C pz 205 -1.147635 11 H s 137 -1.006189 5 C pz Vector 99 Occ=0.000000D+00 E= 7.169982D-01 MO Center= -2.7D-01, -6.8D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.623467 5 C s 10 -1.880254 1 C s 137 1.842573 5 C pz 12 1.678619 1 C py 135 -1.526599 5 C px 227 1.347400 13 H s 44 -1.171880 2 C px 225 -1.156636 13 H s 45 1.141638 2 C py 107 1.051710 4 C py Vector 100 Occ=0.000000D+00 E= 7.200377D-01 MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.396569 2 C s 80 -23.143816 3 Cl s 39 6.529083 2 C s 45 5.687415 2 C py 14 5.179660 1 C s 109 5.184741 4 C s 138 5.182167 5 C s 46 -4.643591 2 C pz 156 -4.468794 6 H s 176 -4.470120 8 H s Vector 101 Occ=0.000000D+00 E= 7.916702D-01 MO Center= -3.8D-02, -5.8D-01, 9.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -14.881440 5 C s 134 13.771411 5 C s 14 8.080266 1 C s 10 -7.479046 1 C s 109 6.797789 4 C s 105 -6.292471 4 C s 41 3.866002 2 C py 130 -3.785977 5 C s 136 3.728154 5 C py 42 3.092230 2 C pz Vector 102 Occ=0.000000D+00 E= 7.916845D-01 MO Center= -2.9D-01, -1.4D-01, 4.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 13.252792 4 C s 14 -12.516060 1 C s 105 -12.268864 4 C s 10 11.583164 1 C s 40 4.563190 2 C px 11 3.502892 1 C px 42 3.441853 2 C pz 108 3.456535 4 C pz 101 3.372551 4 C s 15 -3.300032 1 C px Vector 103 Occ=0.000000D+00 E= 7.977140D-01 MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.611262 4 C px 135 -1.613630 5 C px 13 1.529163 1 C pz 12 1.247324 1 C py 137 -1.122284 5 C pz 107 -1.064301 4 C py 155 -0.851523 6 H s 175 0.852451 8 H s 185 0.849989 9 H s 195 -0.849351 10 H s Vector 104 Occ=0.000000D+00 E= 8.480263D-01 MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 9.502186 3 Cl s 39 -5.791037 2 C s 43 3.747231 2 C s 63 -3.736117 3 Cl s 90 -2.156944 3 Cl dxx 78 -1.967961 3 Cl py 45 -1.906841 2 C py 95 -1.891910 3 Cl dzz 93 -1.697446 3 Cl dyy 35 1.677034 2 C s Vector 105 Occ=0.000000D+00 E= 8.660962D-01 MO Center= -3.5D-01, -5.5D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.180048 4 C s 101 -1.675956 4 C s 134 -1.643212 5 C s 10 -1.537921 1 C s 46 -1.289518 2 C pz 119 -1.027643 4 C dxx 122 -0.971303 4 C dyy 130 0.865911 5 C s 124 -0.828772 4 C dzz 6 0.809992 1 C s Vector 106 Occ=0.000000D+00 E= 8.661137D-01 MO Center= -3.9D-02, -3.0D-01, 5.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.785883 1 C s 134 -2.722723 5 C s 6 -1.467858 1 C s 130 1.434756 5 C s 44 1.362795 2 C px 153 0.895777 5 C dzz 45 -0.876337 2 C py 29 -0.870343 1 C dzz 148 0.843036 5 C dxx 27 -0.817270 1 C dyy Vector 107 Occ=0.000000D+00 E= 9.394843D-01 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.497982 9 H px 221 -0.498109 12 H px 163 0.489611 6 H pz 243 -0.485709 14 H pz 182 0.476563 8 H py 202 -0.474665 10 H py 211 -0.229934 11 H px 231 0.230126 13 H px 173 -0.218171 7 H pz 172 -0.178176 7 H py Vector 108 Occ=0.000000D+00 E= 9.976647D-01 MO Center= -3.1D-01, -6.2D-01, 5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 5.584717 4 C s 10 -5.014106 1 C s 101 -1.735248 4 C s 6 1.557288 1 C s 122 -1.275721 4 C dyy 40 -1.243193 2 C px 27 1.213262 1 C dyy 108 -1.067001 4 C pz 42 -1.000282 2 C pz 236 0.944674 14 H s Vector 109 Occ=0.000000D+00 E= 9.977071D-01 MO Center= -2.8D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.119615 5 C s 10 -3.553415 1 C s 105 -2.565045 4 C s 130 -1.900628 5 C s 153 -1.259851 5 C dzz 148 -1.162274 5 C dxx 136 1.146304 5 C py 6 1.103744 1 C s 119 1.101349 4 C dxx 29 1.093765 1 C dzz Vector 110 Occ=0.000000D+00 E= 1.020026D+00 MO Center= -3.5D-02, -7.6D-02, 6.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 8.290503 3 Cl s 41 -4.313532 2 C py 42 3.522315 2 C pz 63 -2.571174 3 Cl s 40 -1.960382 2 C px 43 -1.962524 2 C s 78 -1.809378 3 Cl py 39 -1.653492 2 C s 105 -1.653079 4 C s 10 -1.641190 1 C s Vector 111 Occ=0.000000D+00 E= 1.023535D+00 MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.004699 4 C s 40 -5.321555 2 C px 42 -5.029265 2 C pz 10 -4.762057 1 C s 109 4.043738 4 C s 108 -3.508166 4 C pz 14 -3.203704 1 C s 11 -2.713410 1 C px 135 1.705001 5 C px 41 -1.683875 2 C py Vector 112 Occ=0.000000D+00 E= 1.023565D+00 MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.213897 5 C s 41 4.846821 2 C py 40 -4.678378 2 C px 10 -4.184588 1 C s 138 4.182896 5 C s 136 3.469016 5 C py 42 3.328657 2 C pz 14 -2.816377 1 C s 11 -2.384941 1 C px 105 -2.030899 4 C s Vector 113 Occ=0.000000D+00 E= 1.061727D+00 MO Center= -3.0D-01, -6.3D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.967123 4 C s 14 -4.813797 1 C s 46 -4.585069 2 C pz 105 3.624504 4 C s 44 -3.475002 2 C px 138 -3.151765 5 C s 10 -2.190214 1 C s 45 -2.152895 2 C py 13 -2.108180 1 C pz 101 -2.080418 4 C s Vector 114 Occ=0.000000D+00 E= 1.061749D+00 MO Center= -9.8D-02, -2.3D-01, 6.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.380696 5 C s 14 -6.419667 1 C s 44 -4.632733 2 C px 45 3.599877 2 C py 134 3.360930 5 C s 10 -2.923324 1 C s 12 1.922509 1 C py 130 -1.927202 5 C s 46 1.822183 2 C pz 106 -1.819146 4 C px Vector 115 Occ=0.000000D+00 E= 1.106844D+00 MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.826124 4 C px 135 -2.828733 5 C px 13 2.684665 1 C pz 12 2.186643 1 C py 157 2.127789 6 H s 177 -2.128526 8 H s 187 -2.128339 9 H s 197 2.127585 10 H s 217 2.128000 12 H s 237 -2.128375 14 H s Vector 116 Occ=0.000000D+00 E= 1.110237D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.982939 2 C s 10 -3.794191 1 C s 105 -3.794452 4 C s 134 -3.796726 5 C s 43 -3.082667 2 C s 41 2.989709 2 C py 35 -2.625754 2 C s 42 -2.439672 2 C pz 80 2.151091 3 Cl s 64 -1.904143 3 Cl s Vector 117 Occ=0.000000D+00 E= 1.130674D+00 MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.073616 2 C s 39 6.544041 2 C s 10 -6.375435 1 C s 105 -6.377600 4 C s 134 -6.377141 5 C s 45 -6.149281 2 C py 14 -5.864221 1 C s 109 -5.862468 4 C s 138 -5.864976 5 C s 80 5.404552 3 Cl s Vector 118 Occ=0.000000D+00 E= 1.188039D+00 MO Center= -6.1D-02, -4.8D-01, 4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 10.517626 4 C s 134 -8.666741 5 C s 109 5.813760 4 C s 138 -4.790421 5 C s 46 -3.974656 2 C pz 101 -3.893959 4 C s 130 3.208675 5 C s 119 -2.955644 4 C dxx 45 -2.888178 2 C py 148 2.746995 5 C dxx Vector 119 Occ=0.000000D+00 E= 1.188044D+00 MO Center= -3.7D-01, -4.7D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.077962 1 C s 134 -7.138671 5 C s 14 6.123522 1 C s 44 4.625025 2 C px 6 -4.101251 1 C s 105 -3.932827 4 C s 138 -3.946248 5 C s 29 -3.058017 1 C dzz 27 -2.748044 1 C dyy 130 2.643521 5 C s Vector 120 Occ=0.000000D+00 E= 1.197821D+00 MO Center= 3.0D-01, -7.2D-01, 4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.686899 5 C s 134 2.624443 5 C s 109 -2.320045 4 C s 105 -2.268496 4 C s 225 2.130466 13 H s 137 -2.019682 5 C pz 227 -2.024775 13 H s 107 -1.926938 4 C py 205 -1.838513 11 H s 207 1.747354 11 H s Vector 121 Occ=0.000000D+00 E= 1.197830D+00 MO Center= -7.5D-01, -2.5D-01, 3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.891442 1 C s 10 2.826841 1 C s 12 2.481575 1 C py 165 2.291495 7 H s 167 -2.177749 7 H s 13 -1.957432 1 C pz 109 -1.763281 4 C s 107 -1.751456 4 C py 44 1.721208 2 C px 105 -1.721607 4 C s Vector 122 Occ=0.000000D+00 E= 1.239867D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -2.167599 5 C s 106 2.075630 4 C px 138 2.004052 5 C s 10 1.796891 1 C s 130 1.716746 5 C s 14 -1.670098 1 C s 40 -1.614417 2 C px 107 -1.534912 4 C py 12 -1.516080 1 C py 151 1.511365 5 C dyy Vector 123 Occ=0.000000D+00 E= 1.239880D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.292984 4 C s 109 -2.118710 4 C s 13 -1.906934 1 C pz 135 -1.856293 5 C px 101 -1.815516 4 C s 137 -1.683301 5 C pz 124 -1.674679 4 C dzz 42 1.620328 2 C pz 10 -1.466695 1 C s 14 1.348598 1 C s Vector 124 Occ=0.000000D+00 E= 1.252700D+00 MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.753064 2 C s 64 -8.279142 3 Cl s 39 8.226499 2 C s 80 -6.514981 3 Cl s 10 -5.620007 1 C s 105 -5.615829 4 C s 134 -5.614689 5 C s 14 -5.250105 1 C s 109 -5.247019 4 C s 138 -5.252551 5 C s Vector 125 Occ=0.000000D+00 E= 1.277106D+00 MO Center= -2.7D-01, -5.0D-01, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.714841 4 C s 10 -5.951366 1 C s 40 -3.483423 2 C px 42 -3.409366 2 C pz 108 -3.055641 4 C pz 11 -2.630708 1 C px 44 1.961426 2 C px 46 1.919305 2 C pz 134 -1.761639 5 C s 149 1.620588 5 C dxy Vector 126 Occ=0.000000D+00 E= 1.277113D+00 MO Center= -2.5D-01, -6.3D-01, 3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.894566 5 C s 10 -5.472608 1 C s 40 -3.201616 2 C px 41 3.211411 2 C py 136 2.910870 5 C py 11 -2.418322 1 C px 105 -2.418188 4 C s 42 2.147079 2 C pz 44 1.800275 2 C px 45 -1.807471 2 C py Vector 127 Occ=0.000000D+00 E= 1.283346D+00 MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 42.254408 2 C s 80 -12.385772 3 Cl s 14 -8.754110 1 C s 109 -8.757245 4 C s 138 -8.755118 5 C s 10 -8.597786 1 C s 105 -8.602112 4 C s 134 -8.597869 5 C s 39 8.481294 2 C s 41 -2.906958 2 C py Vector 128 Occ=0.000000D+00 E= 1.313511D+00 MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.641442 2 C s 14 -9.183744 1 C s 109 -9.189068 4 C s 138 -9.184742 5 C s 35 3.487023 2 C s 108 2.812155 4 C pz 136 -2.817805 5 C py 11 -2.730625 1 C px 53 2.234198 2 C dxx 80 -2.137328 3 Cl s Vector 129 Occ=0.000000D+00 E= 1.326586D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -1.985909 6 H s 176 1.987504 8 H s 186 1.987544 9 H s 196 -1.987340 10 H s 216 -1.987357 12 H s 236 1.986136 14 H s 106 1.927460 4 C px 135 -1.923770 5 C px 13 1.829833 1 C pz 12 1.488371 1 C py Vector 130 Occ=0.000000D+00 E= 1.332068D+00 MO Center= -2.3D-01, -8.6D-01, -3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.330544 5 C s 134 2.977328 5 C s 14 -2.452918 1 C s 10 -2.188818 1 C s 226 -2.078355 13 H s 137 1.745953 5 C pz 166 1.526215 7 H s 12 1.430694 1 C py 150 1.400179 5 C dxz 135 -1.334672 5 C px Vector 131 Occ=0.000000D+00 E= 1.332093D+00 MO Center= -2.3D-01, -1.4D-01, 8.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.340848 4 C s 105 2.978957 4 C s 14 -2.430083 1 C s 10 -2.172133 1 C s 206 -2.080649 11 H s 107 -1.797720 4 C py 166 1.517864 7 H s 120 -1.467053 4 C dxy 28 -1.331349 1 C dyz 54 1.328582 2 C dxy Vector 132 Occ=0.000000D+00 E= 1.348197D+00 MO Center= -2.7D-01, -5.9D-01, 4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 12.137026 5 C s 14 -9.822275 1 C s 134 6.933759 5 C s 10 -5.610539 1 C s 44 -3.185336 2 C px 45 2.685055 2 C py 130 -2.683468 5 C s 226 -2.552587 13 H s 11 -2.524869 1 C px 109 -2.313971 4 C s Vector 133 Occ=0.000000D+00 E= 1.348217D+00 MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.673970 4 C s 14 -8.347033 1 C s 105 7.242106 4 C s 10 -4.768885 1 C s 138 -4.338975 5 C s 46 -3.222336 2 C pz 101 -2.803108 4 C s 44 -2.703749 2 C px 206 -2.666715 11 H s 108 -2.559953 4 C pz Vector 134 Occ=0.000000D+00 E= 1.437612D+00 MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.769260 5 C dxy 121 1.642397 4 C dxz 106 1.282287 4 C px 135 -1.280442 5 C px 13 1.217787 1 C pz 26 -1.185061 1 C dxz 152 1.145744 5 C dyz 12 0.992459 1 C py 25 -0.967263 1 C dxy 137 -0.894690 5 C pz Vector 135 Occ=0.000000D+00 E= 1.443670D+00 MO Center= -2.2D-01, -4.9D-01, 7.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.695420 4 C s 14 -2.838278 1 C s 205 2.530316 11 H s 120 -2.427814 4 C dxy 135 -2.242158 5 C px 12 -2.189439 1 C py 46 -2.133094 2 C pz 155 2.121054 6 H s 235 2.103169 14 H s 28 -2.008594 1 C dyz Vector 136 Occ=0.000000D+00 E= 1.443689D+00 MO Center= -3.7D-01, -7.9D-01, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.346001 5 C s 14 -3.783097 1 C s 150 2.359683 5 C dxz 225 2.343935 13 H s 28 -2.187811 1 C dyz 13 2.164242 1 C pz 106 -2.171299 4 C px 44 -2.153873 2 C px 165 -2.038680 7 H s 175 1.986501 8 H s Vector 137 Occ=0.000000D+00 E= 1.461880D+00 MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.892010 4 C s 10 -5.402388 1 C s 101 -5.422336 4 C s 122 -4.266561 4 C dyy 124 -3.792026 4 C dzz 119 -3.577474 4 C dxx 134 -3.495389 5 C s 6 3.293952 1 C s 42 3.292575 2 C pz 27 2.905581 1 C dyy Vector 138 Occ=0.000000D+00 E= 1.461903D+00 MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.256064 5 C s 10 -7.149624 1 C s 130 -5.033848 5 C s 6 4.360317 1 C s 153 -4.205917 5 C dzz 151 -3.542036 5 C dyy 29 3.375536 1 C dzz 40 3.323335 2 C px 24 3.137948 1 C dxx 148 -3.054299 5 C dxx Vector 139 Occ=0.000000D+00 E= 1.519394D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.019712 3 Cl s 165 -2.729825 7 H s 205 -2.728808 11 H s 225 -2.729704 13 H s 39 -2.698061 2 C s 43 2.248030 2 C s 151 1.977195 5 C dyy 41 -1.905159 2 C py 166 -1.892641 7 H s 206 -1.892204 11 H s Vector 140 Occ=0.000000D+00 E= 1.537122D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.047293 2 C s 10 5.018143 1 C s 105 5.021111 4 C s 134 5.017289 5 C s 6 -4.192323 1 C s 101 -4.194244 4 C s 130 -4.192723 5 C s 153 -3.160790 5 C dzz 122 -3.085660 4 C dyy 24 -2.971692 1 C dxx Vector 141 Occ=0.000000D+00 E= 1.567049D+00 MO Center= -2.7D-01, -3.7D-01, 7.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.169811 4 C s 14 -5.253731 1 C s 108 3.073640 4 C pz 123 -2.889823 4 C dyz 205 -2.765446 11 H s 206 -2.427824 11 H s 112 -2.287143 4 C pz 26 2.076365 1 C dxz 121 -2.055642 4 C dxz 165 2.026193 7 H s Vector 142 Occ=0.000000D+00 E= 1.567066D+00 MO Center= -2.7D-01, -8.1D-01, 2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.176711 5 C s 14 -5.251740 1 C s 136 -3.217192 5 C py 225 -2.766026 13 H s 152 -2.496883 5 C dyz 226 -2.428606 13 H s 25 -2.323151 1 C dxy 140 2.119391 5 C py 165 2.023323 7 H s 11 1.978230 1 C px Vector 143 Occ=0.000000D+00 E= 1.574923D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.082969 6 H s 175 -2.082241 8 H s 185 -2.083679 9 H s 195 2.082509 10 H s 215 2.082412 12 H s 235 -2.082419 14 H s 26 1.466061 1 C dxz 119 -1.327667 4 C dxx 148 1.326639 5 C dxx 153 -1.263098 5 C dzz Vector 144 Occ=0.000000D+00 E= 1.596014D+00 MO Center= -6.2D-01, -7.6D-01, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.880062 1 C s 138 -5.415811 5 C s 10 4.837197 1 C s 134 -4.376773 5 C s 55 2.447519 2 C dxz 176 -2.434311 8 H s 26 2.385777 1 C dxz 216 2.277810 12 H s 11 -2.182346 1 C px 215 2.094289 12 H s Vector 145 Occ=0.000000D+00 E= 1.596030D+00 MO Center= 9.0D-02, -3.7D-01, 9.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.526540 4 C s 105 5.316943 4 C s 138 -3.696655 5 C s 134 -3.021908 5 C s 14 -2.820929 1 C s 54 2.601687 2 C dxy 196 -2.487399 10 H s 186 -2.415256 9 H s 25 2.366393 1 C dxy 10 -2.306116 1 C s Vector 146 Occ=0.000000D+00 E= 1.598829D+00 MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 35.938464 2 C s 39 -11.421820 2 C s 80 -10.870590 3 Cl s 105 4.888145 4 C s 134 4.901854 5 C s 10 4.857030 1 C s 35 4.825849 2 C s 14 -4.369762 1 C s 53 4.343180 2 C dxx 109 -4.335113 4 C s Vector 147 Occ=0.000000D+00 E= 1.668543D+00 MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.306270 5 C s 14 -5.467977 1 C s 134 4.698566 5 C s 10 -3.514448 1 C s 130 3.278349 5 C s 55 3.001234 2 C dxz 40 -2.627572 2 C px 6 -2.452996 1 C s 225 -2.452834 13 H s 121 2.436494 4 C dxz Vector 148 Occ=0.000000D+00 E= 1.668572D+00 MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.409391 4 C s 14 -5.259786 1 C s 105 4.745067 4 C s 10 -3.396457 1 C s 101 3.324399 4 C s 42 -2.734169 2 C pz 54 -2.716856 2 C dxy 40 -2.538924 2 C px 149 -2.508158 5 C dxy 205 -2.474145 11 H s Vector 149 Occ=0.000000D+00 E= 1.672818D+00 MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.813517 2 C s 43 -5.336095 2 C s 14 5.191987 1 C s 138 5.180999 5 C s 109 5.118806 4 C s 80 -3.818406 3 Cl s 53 -3.578594 2 C dxx 35 -3.396017 2 C s 64 -3.287077 3 Cl s 58 -2.799499 2 C dzz Vector 150 Occ=0.000000D+00 E= 1.713706D+00 MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 31.249470 2 C s 35 -7.623727 2 C s 56 -6.038769 2 C dyy 58 -5.531348 2 C dzz 105 -5.177448 4 C s 134 -5.050516 5 C s 10 -5.023409 1 C s 53 -4.878555 2 C dxx 109 3.383786 4 C s 138 3.241535 5 C s Vector 151 Occ=0.000000D+00 E= 1.715074D+00 MO Center= -1.7D-01, -4.4D-01, 9.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -8.632851 4 C s 105 8.100144 4 C s 14 5.094659 1 C s 10 -4.815638 1 C s 101 -4.602850 4 C s 119 -4.054643 4 C dxx 138 3.654529 5 C s 122 -3.514131 4 C dyy 134 -3.461989 5 C s 29 3.181280 1 C dzz Vector 152 Occ=0.000000D+00 E= 1.715119D+00 MO Center= -4.5D-01, -9.1D-01, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -7.923586 5 C s 134 7.452575 5 C s 14 7.098132 1 C s 10 -6.677339 1 C s 130 -4.221167 5 C s 148 -4.049720 5 C dxx 6 3.779043 1 C s 27 3.678553 1 C dyy 155 -2.887234 6 H s 153 -2.848550 5 C dzz Vector 153 Occ=0.000000D+00 E= 1.832901D+00 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 17.304363 3 Cl s 39 -10.723222 2 C s 80 -8.136950 3 Cl s 93 -5.476838 3 Cl dyy 95 -5.404718 3 Cl dzz 90 -5.306098 3 Cl dxx 43 -4.564430 2 C s 14 3.567825 1 C s 109 3.562972 4 C s 138 3.566124 5 C s Vector 154 Occ=0.000000D+00 E= 2.349522D+00 MO Center= 3.7D-01, 9.7D-01, -8.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.726696 1 C s 138 -2.047526 5 C s 74 2.017485 3 Cl px 71 -1.760640 3 Cl px 109 -1.679234 4 C s 44 1.658485 2 C px 77 -1.203070 3 Cl px 40 -0.970689 2 C px 15 0.851518 1 C px 6 -0.728275 1 C s Vector 155 Occ=0.000000D+00 E= 2.349531D+00 MO Center= 5.0D-01, 9.4D-01, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.333715 4 C s 138 -3.121139 5 C s 76 -1.684019 3 Cl pz 73 1.469615 3 Cl pz 46 -1.384732 2 C pz 75 -1.320879 3 Cl py 72 1.152720 3 Cl py 45 -1.085548 2 C py 79 1.004186 3 Cl pz 42 0.810319 2 C pz Vector 156 Occ=0.000000D+00 E= 2.440384D+00 MO Center= 4.0D-01, 8.7D-01, -7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.279038 4 C s 138 -3.679855 5 C s 105 3.221613 4 C s 14 -2.598191 1 C s 46 -1.894143 2 C pz 134 -1.888545 5 C s 10 -1.333421 1 C s 101 -1.127416 4 C s 45 -1.121328 2 C py 86 0.989749 3 Cl dxz Vector 157 Occ=0.000000D+00 E= 2.440391D+00 MO Center= 3.9D-01, 8.7D-01, -7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.749790 1 C s 138 -5.126316 5 C s 10 2.950390 1 C s 134 -2.630490 5 C s 44 2.052023 2 C px 45 -1.184169 2 C py 6 -1.032497 1 C s 40 1.023347 2 C px 11 0.987908 1 C px 130 0.920747 5 C s Vector 158 Occ=0.000000D+00 E= 2.531082D+00 MO Center= 4.2D-01, 9.3D-01, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.639586 2 C s 80 -4.503123 3 Cl s 45 1.970859 2 C py 75 -1.690094 3 Cl py 41 -1.628777 2 C py 46 -1.607111 2 C pz 64 -1.420014 3 Cl s 76 1.378319 3 Cl pz 39 1.350228 2 C s 42 1.330303 2 C pz Vector 159 Occ=0.000000D+00 E= 2.532514D+00 MO Center= 2.5D-01, 4.6D-01, -5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.632775 2 C px 41 -1.479323 2 C py 130 -1.439029 5 C s 235 1.224903 14 H s 86 1.167814 3 Cl dxz 215 1.113480 12 H s 6 1.091424 1 C s 92 -1.023902 3 Cl dxz 155 -1.020222 6 H s 44 0.926023 2 C px Vector 160 Occ=0.000000D+00 E= 2.532524D+00 MO Center= 2.7D-01, 6.7D-01, -3.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.683733 2 C pz 40 1.543439 2 C px 101 -1.460736 4 C s 195 1.232230 10 H s 85 -1.193699 3 Cl dxy 185 1.142015 9 H s 91 1.050093 3 Cl dxy 6 1.031001 1 C s 175 -0.979135 8 H s 46 0.961510 2 C pz Vector 161 Occ=0.000000D+00 E= 2.676396D+00 MO Center= -1.4D-01, -5.8D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 235 -2.268366 14 H s 215 2.132435 12 H s 205 -1.827755 11 H s 105 -1.755510 4 C s 155 -1.738870 6 H s 165 1.521374 7 H s 10 1.461160 1 C s 44 -1.468408 2 C px 46 -1.304401 2 C pz 185 1.204621 9 H s Vector 162 Occ=0.000000D+00 E= 2.676408D+00 MO Center= -2.4D-01, -2.5D-01, 5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.235102 10 H s 175 2.004735 8 H s 185 -1.923487 9 H s 225 1.933061 13 H s 134 1.856190 5 C s 155 -1.458479 6 H s 45 -1.311120 2 C py 13 1.259702 1 C pz 165 -1.231365 7 H s 138 -1.219898 5 C s Vector 163 Occ=0.000000D+00 E= 2.746736D+00 MO Center= 9.0D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.243575 2 C s 64 -4.025179 3 Cl s 80 -3.164389 3 Cl s 43 2.026588 2 C s 41 1.678133 2 C py 94 1.386938 3 Cl dyz 42 -1.368668 2 C pz 57 -1.315878 2 C dyz 75 1.077883 3 Cl py 63 1.011998 3 Cl s Vector 164 Occ=0.000000D+00 E= 2.795241D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.203056 2 C s 64 -7.022896 3 Cl s 39 -3.222134 2 C s 14 -2.826542 1 C s 109 -2.826496 4 C s 138 -2.828032 5 C s 41 1.942215 2 C py 63 1.813586 3 Cl s 165 1.789606 7 H s 205 1.788496 11 H s Vector 165 Occ=0.000000D+00 E= 2.869653D+00 MO Center= -9.7D-02, -4.7D-01, 7.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 5.134640 5 C s 14 -3.313418 1 C s 155 -2.011868 6 H s 235 1.876954 14 H s 109 -1.822579 4 C s 185 -1.723156 9 H s 134 -1.507065 5 C s 215 1.478738 12 H s 12 1.018494 1 C py 10 0.972772 1 C s Vector 166 Occ=0.000000D+00 E= 2.869685D+00 MO Center= -1.8D-01, -1.5D-01, 4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.880174 4 C s 14 -4.017815 1 C s 175 -2.077013 8 H s 195 2.014209 10 H s 215 -1.467937 12 H s 105 -1.434073 4 C s 10 1.180307 1 C s 185 1.172669 9 H s 40 1.027472 2 C px 13 -1.016657 1 C pz Vector 167 Occ=0.000000D+00 E= 2.904909D+00 MO Center= -2.1D-01, -4.7D-01, 4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 -2.200181 10 H s 175 2.187395 8 H s 185 2.187388 9 H s 215 -2.169284 12 H s 155 -2.112716 6 H s 235 2.109959 14 H s 106 2.087874 4 C px 135 -2.020837 5 C px 13 2.000517 1 C pz 110 -1.614704 4 C px Vector 168 Occ=0.000000D+00 E= 2.905716D+00 MO Center= -5.7D-02, -4.7D-01, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.197590 5 C s 225 2.349127 13 H s 134 -1.887965 5 C s 109 -1.723211 4 C s 41 -1.668453 2 C py 14 -1.568207 1 C s 137 -1.451931 5 C pz 42 -1.433648 2 C pz 205 -1.261424 11 H s 227 -1.187857 13 H s Vector 169 Occ=0.000000D+00 E= 2.905740D+00 MO Center= -2.5D-01, -2.0D-01, 3.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.836209 1 C s 109 -2.751574 4 C s 165 2.082892 7 H s 40 -2.040052 2 C px 205 -2.021267 11 H s 10 -1.670369 1 C s 105 1.619068 4 C s 42 -1.364739 2 C pz 107 -1.251424 4 C py 44 1.203059 2 C px Vector 170 Occ=0.000000D+00 E= 2.908482D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.721359 2 C s 138 -4.071757 5 C s 14 -4.036319 1 C s 109 -4.032188 4 C s 225 -2.480714 13 H s 165 -2.453751 7 H s 205 -2.451557 11 H s 64 -2.282549 3 Cl s 134 1.715948 5 C s 10 1.695660 1 C s Vector 171 Occ=0.000000D+00 E= 3.129662D+00 MO Center= -2.6D-01, -6.5D-01, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.750979 1 C s 105 -4.331827 4 C s 14 -3.032849 1 C s 165 -3.032257 7 H s 109 2.765456 4 C s 205 2.764957 11 H s 40 1.883005 2 C px 215 1.826815 12 H s 185 1.741422 9 H s 235 -1.684110 14 H s Vector 172 Occ=0.000000D+00 E= 3.129676D+00 MO Center= -3.1D-01, -5.9D-01, 5.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 5.243850 5 C s 138 -3.348961 5 C s 225 -3.347075 13 H s 105 -2.983955 4 C s 10 -2.258194 1 C s 175 1.976778 8 H s 195 1.960854 10 H s 109 1.905921 4 C s 205 1.905916 11 H s 41 1.508330 2 C py Vector 173 Occ=0.000000D+00 E= 3.183556D+00 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.995661 2 C s 64 2.432555 3 Cl s 80 -1.968948 3 Cl s 155 1.613159 6 H s 175 1.618767 8 H s 185 1.614758 9 H s 195 1.619051 10 H s 215 1.613776 12 H s 235 1.612718 14 H s 10 -1.536513 1 C s Vector 174 Occ=0.000000D+00 E= 3.190787D+00 MO Center= -2.6D-01, -3.7D-01, 6.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.327472 6 H s 235 1.225975 14 H s 123 1.139362 4 C dyz 185 -1.073636 9 H s 105 1.051941 4 C s 109 -0.949920 4 C s 42 -0.921739 2 C pz 205 0.902814 11 H s 40 -0.886585 2 C px 25 0.880377 1 C dxy Vector 175 Occ=0.000000D+00 E= 3.190796D+00 MO Center= -2.5D-01, -7.5D-01, 2.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.325039 8 H s 195 1.224732 10 H s 215 -1.074109 12 H s 134 1.058555 5 C s 138 -0.951866 5 C s 152 0.917417 5 C dyz 225 0.906350 13 H s 40 -0.880821 2 C px 26 -0.845807 1 C dxz 41 0.838389 2 C py Vector 176 Occ=0.000000D+00 E= 3.269489D+00 MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.039731 6 H s 175 -1.040552 8 H s 185 -1.040600 9 H s 195 1.040940 10 H s 215 1.040500 12 H s 235 -1.039456 14 H s 153 -0.813866 5 C dzz 119 -0.808348 4 C dxx 148 0.807783 5 C dxx 27 -0.767310 1 C dyy Vector 177 Occ=0.000000D+00 E= 3.354427D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.008391 2 C s 14 -1.872287 1 C s 109 -1.872183 4 C s 138 -1.871433 5 C s 10 -1.787100 1 C s 105 -1.788215 4 C s 134 -1.788170 5 C s 64 1.677302 3 Cl s 35 1.377883 2 C s 155 1.179044 6 H s Vector 178 Occ=0.000000D+00 E= 3.404761D+00 MO Center= -1.8D-01, -1.0D+00, 8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.255317 5 C s 10 -5.336961 1 C s 136 3.090607 5 C py 105 -2.919775 4 C s 41 2.883303 2 C py 40 -2.659592 2 C px 11 -2.351157 1 C px 42 2.048514 2 C pz 138 1.841945 5 C s 130 -1.826344 5 C s Vector 179 Occ=0.000000D+00 E= 3.404770D+00 MO Center= -3.9D-01, -2.3D-01, 9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.845507 4 C s 10 -6.450464 1 C s 40 -3.213683 2 C px 108 -3.139685 4 C pz 42 -2.903171 2 C pz 11 -2.843558 1 C px 109 1.751964 4 C s 101 -1.740935 4 C s 122 -1.507029 4 C dyy 14 -1.440470 1 C s Vector 180 Occ=0.000000D+00 E= 3.434298D+00 MO Center= -2.4D-01, -7.2D-01, 2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.856932 12 H s 235 2.814313 14 H s 130 -2.472910 5 C s 225 2.383809 13 H s 175 -2.053669 8 H s 155 -1.912522 6 H s 148 -1.768583 5 C dxx 6 1.729552 1 C s 165 -1.666876 7 H s 27 1.429907 1 C dyy Vector 181 Occ=0.000000D+00 E= 3.434342D+00 MO Center= -2.7D-01, -4.0D-01, 6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.809067 9 H s 195 2.751745 10 H s 101 -2.421487 4 C s 205 2.337590 11 H s 155 -2.195577 6 H s 175 -2.062507 8 H s 6 1.854099 1 C s 165 -1.789744 7 H s 119 -1.747678 4 C dxx 29 1.637546 1 C dzz Vector 182 Occ=0.000000D+00 E= 3.488722D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.781820 6 H s 175 -1.781947 8 H s 185 -1.781489 9 H s 195 1.781217 10 H s 215 1.782850 12 H s 235 -1.782173 14 H s 106 -1.456032 4 C px 135 1.458157 5 C px 13 -1.381739 1 C pz 102 -1.346124 4 C px Vector 183 Occ=0.000000D+00 E= 3.511464D+00 MO Center= -3.6D-01, -4.4D-01, 7.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.989102 4 C s 14 -3.393512 1 C s 205 -2.519513 11 H s 165 2.139112 7 H s 13 -1.674738 1 C pz 40 1.545048 2 C px 44 -1.426801 2 C px 206 -1.342967 11 H s 42 1.334402 2 C pz 9 -1.281614 1 C pz Vector 184 Occ=0.000000D+00 E= 3.511508D+00 MO Center= -2.3D-01, -8.5D-01, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.264118 5 C s 225 -2.689539 13 H s 14 -2.652715 1 C s 165 1.673850 7 H s 12 1.659224 1 C py 109 -1.608865 4 C s 136 -1.514937 5 C py 132 -1.454421 5 C py 226 -1.434065 13 H s 41 -1.366817 2 C py Vector 185 Occ=0.000000D+00 E= 3.522505D+00 MO Center= -2.1D-01, -4.5D-01, 3.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.953071 2 C s 43 4.261464 2 C s 109 -2.653145 4 C s 10 -2.633673 1 C s 14 -2.643114 1 C s 105 -2.636367 4 C s 134 -2.633367 5 C s 138 -2.643385 5 C s 41 2.119767 2 C py 42 -1.731457 2 C pz Vector 186 Occ=0.000000D+00 E= 3.549174D+00 MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.098974 4 C s 42 -1.694368 2 C pz 40 -1.432371 2 C px 10 -1.383445 1 C s 155 1.253976 6 H s 185 -1.100676 9 H s 235 1.095086 14 H s 205 -1.032220 11 H s 120 1.024145 4 C dxy 101 1.017278 4 C s Vector 187 Occ=0.000000D+00 E= 3.549196D+00 MO Center= -2.7D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.009910 5 C s 40 -1.668076 2 C px 10 -1.617794 1 C s 41 1.417177 2 C py 175 1.267163 8 H s 215 -1.184092 12 H s 150 -1.002599 5 C dxz 225 -0.991266 13 H s 195 0.984800 10 H s 102 -0.978259 4 C px Vector 188 Occ=0.000000D+00 E= 3.559992D+00 MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.589031 2 C s 39 8.050286 2 C s 80 -4.888233 3 Cl s 10 -3.542601 1 C s 105 -3.537112 4 C s 134 -3.544487 5 C s 14 -2.924789 1 C s 109 -2.922921 4 C s 138 -2.926131 5 C s 11 -2.291645 1 C px Vector 189 Occ=0.000000D+00 E= 3.599926D+00 MO Center= -2.3D-01, -5.3D-01, 2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.102159 4 C s 14 -2.051011 1 C s 205 1.753857 11 H s 135 -1.578793 5 C px 46 -1.488949 2 C pz 101 -1.457186 4 C s 12 -1.392221 1 C py 42 1.386363 2 C pz 8 -1.378943 1 C py 235 1.377563 14 H s Vector 190 Occ=0.000000D+00 E= 3.599958D+00 MO Center= -1.9D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.974351 5 C s 14 -2.397995 1 C s 225 1.681449 13 H s 106 -1.561129 4 C px 44 -1.469386 2 C px 13 1.410130 1 C pz 130 -1.397253 5 C s 9 1.374484 1 C pz 195 1.378898 10 H s 40 1.367653 2 C px Vector 191 Occ=0.000000D+00 E= 3.669620D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.662842 2 C s 43 -2.920902 2 C s 35 -2.194533 2 C s 165 -1.907259 7 H s 205 -1.907199 11 H s 225 -1.907159 13 H s 53 -1.738262 2 C dxx 57 -1.591925 2 C dyz 58 -1.291728 2 C dzz 103 -1.268546 4 C py Vector 192 Occ=0.000000D+00 E= 3.690323D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.400534 1 C dxz 25 1.140215 1 C dxy 102 -1.123276 4 C px 131 1.120286 5 C px 9 -1.066009 1 C pz 121 -1.005986 4 C dxz 123 0.970340 4 C dyz 149 -0.947352 5 C dxy 8 -0.866318 1 C py 152 -0.824588 5 C dyz Vector 193 Occ=0.000000D+00 E= 3.693394D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.997474 2 C s 35 2.860995 2 C s 39 -2.462733 2 C s 53 2.229594 2 C dxx 165 -2.073462 7 H s 205 -2.072373 11 H s 225 -2.075090 13 H s 57 1.942408 2 C dyz 132 -1.951252 5 C py 104 1.836258 4 C pz Vector 194 Occ=0.000000D+00 E= 3.720287D+00 MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.933005 9 H s 195 2.930949 10 H s 105 -2.544553 4 C s 123 -1.955004 4 C dyz 215 -1.694284 12 H s 175 -1.664296 8 H s 119 -1.443392 4 C dxx 26 1.350639 1 C dxz 103 -1.354154 4 C py 152 1.329660 5 C dyz Vector 195 Occ=0.000000D+00 E= 3.720339D+00 MO Center= -2.3D-01, -4.8D-01, 3.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.667230 6 H s 235 -2.651761 14 H s 175 2.426015 8 H s 215 -2.403051 12 H s 10 -2.209984 1 C s 134 2.193405 5 C s 25 1.626060 1 C dxy 28 -1.447617 1 C dyz 148 1.377111 5 C dxx 8 -1.232008 1 C py Vector 196 Occ=0.000000D+00 E= 3.736934D+00 MO Center= -2.1D-01, -4.5D-01, 3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 2.513392 11 H s 54 2.372916 2 C dxy 165 -2.043977 7 H s 101 -1.848718 4 C s 175 -1.696060 8 H s 195 1.541166 10 H s 57 1.515286 2 C dyz 6 1.504551 1 C s 48 -1.402314 2 C dxy 215 -1.393827 12 H s Vector 197 Occ=0.000000D+00 E= 3.736965D+00 MO Center= -2.1D-01, -4.6D-01, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.629141 2 C dxz 225 -2.630743 13 H s 130 1.939995 5 C s 165 1.722199 7 H s 155 1.699968 6 H s 185 1.539864 9 H s 151 1.523884 5 C dyy 49 -1.479944 2 C dxz 26 1.404504 1 C dxz 235 -1.403039 14 H s Vector 198 Occ=0.000000D+00 E= 3.787494D+00 MO Center= -7.9D-02, -7.8D-01, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.576598 2 C dzz 101 -1.555341 4 C s 53 -1.543726 2 C dxx 235 -1.520725 14 H s 215 1.446533 12 H s 6 1.425198 1 C s 27 1.312044 1 C dyy 122 -1.228205 4 C dyy 155 -1.233828 6 H s 55 1.181513 2 C dxz Vector 199 Occ=0.000000D+00 E= 3.787516D+00 MO Center= -3.7D-01, -2.0D-01, 6.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 1.719035 5 C s 195 1.548952 10 H s 56 -1.495295 2 C dyy 175 1.497861 8 H s 55 1.376333 2 C dxz 29 -1.349928 1 C dzz 54 1.353128 2 C dxy 185 -1.132383 9 H s 57 -1.074343 2 C dyz 119 -1.078070 4 C dxx Vector 200 Occ=0.000000D+00 E= 3.844742D+00 MO Center= -5.3D-01, -9.3D-01, 3.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.810774 8 H s 215 1.810670 12 H s 105 1.517713 4 C s 9 1.161316 1 C pz 26 -1.145192 1 C dxz 205 -1.116086 11 H s 153 -1.059461 5 C dzz 133 1.053385 5 C pz 42 1.019900 2 C pz 195 -0.956872 10 H s Vector 201 Occ=0.000000D+00 E= 3.844754D+00 MO Center= -1.8D-01, -6.2D-01, 9.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.599102 6 H s 235 -1.594036 14 H s 185 1.543289 9 H s 195 -1.538631 10 H s 10 -1.313167 1 C s 134 1.316523 5 C s 102 1.223675 4 C px 40 1.071609 2 C px 25 1.041817 1 C dxy 131 1.033451 5 C px Vector 202 Occ=0.000000D+00 E= 3.903904D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.576224 1 C dxz 149 -0.536440 5 C dxy 121 -0.533717 4 C dxz 25 0.470190 1 C dxy 110 -0.446777 4 C px 139 0.446931 5 C px 17 -0.424034 1 C pz 152 -0.407537 5 C dyz 157 0.401973 6 H s 177 -0.401962 8 H s Vector 203 Occ=0.000000D+00 E= 3.983147D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.842960 2 C s 80 3.667388 3 Cl s 45 -2.157952 2 C py 41 -1.936386 2 C py 57 1.785740 2 C dyz 46 1.761624 2 C pz 42 1.579023 2 C pz 10 -1.362176 1 C s 35 -1.365292 2 C s 105 -1.362773 4 C s Vector 204 Occ=0.000000D+00 E= 4.009383D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.808137 4 C px 135 -0.808393 5 C px 26 0.780683 1 C dxz 13 0.766511 1 C pz 25 0.637093 1 C dxy 12 0.625739 1 C py 121 -0.614861 4 C dxz 149 -0.593827 5 C dxy 137 -0.563396 5 C pz 123 0.538549 4 C dyz Vector 205 Occ=0.000000D+00 E= 4.026241D+00 MO Center= -2.4D-01, -5.7D-01, 2.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.096763 4 C s 14 -4.756781 1 C s 138 -2.341923 5 C s 46 -2.124949 2 C pz 105 1.946140 4 C s 44 -1.824924 2 C px 10 -1.305690 1 C s 112 -1.255770 4 C pz 185 -1.035215 9 H s 195 -1.032943 10 H s Vector 206 Occ=0.000000D+00 E= 4.026265D+00 MO Center= -2.0D-01, -3.8D-01, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.843999 5 C s 14 -5.449670 1 C s 44 -2.089287 2 C px 134 1.875721 5 C s 45 1.795278 2 C py 10 -1.492984 1 C s 109 -1.395033 4 C s 15 -1.113818 1 C px 140 1.103010 5 C py 46 1.032108 2 C pz Vector 207 Occ=0.000000D+00 E= 4.038115D+00 MO Center= 1.9D-01, -1.2D+00, 5.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 1.261270 5 C s 105 -0.963305 4 C s 137 0.880868 5 C pz 155 0.702269 6 H s 225 -0.692586 13 H s 135 -0.675317 5 C px 185 0.635497 9 H s 107 0.618182 4 C py 232 -0.601868 13 H py 175 -0.589498 8 H s Vector 208 Occ=0.000000D+00 E= 4.038126D+00 MO Center= -9.6D-01, -5.0D-01, 7.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.283044 1 C s 105 -0.895689 4 C s 12 -0.798958 1 C py 44 0.743209 2 C px 171 -0.716574 7 H px 235 0.708330 14 H s 107 0.702284 4 C py 165 -0.705450 7 H s 54 0.672609 2 C dxy 195 0.655108 10 H s Vector 209 Occ=0.000000D+00 E= 4.106039D+00 MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.836861 2 C s 80 -3.255195 3 Cl s 57 -1.352699 2 C dyz 137 -1.021024 5 C pz 107 0.986734 4 C py 12 0.831609 1 C py 64 0.834009 3 Cl s 51 0.821648 2 C dyz 35 0.800998 2 C s 56 0.795076 2 C dyy Vector 210 Occ=0.000000D+00 E= 4.113954D+00 MO Center= -1.8D-01, -4.9D-01, 5.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.902089 1 C s 138 -1.895022 5 C s 11 -1.444018 1 C px 136 1.415896 5 C py 10 -1.372296 1 C s 134 1.368360 5 C s 40 -1.046424 2 C px 166 -0.823201 7 H s 226 0.820060 13 H s 44 -0.790392 2 C px Vector 211 Occ=0.000000D+00 E= 4.113976D+00 MO Center= -3.3D-01, -6.2D-01, 3.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.193655 4 C s 108 1.632463 4 C pz 105 -1.582122 4 C s 138 -1.101525 5 C s 14 -1.090326 1 C s 42 0.994408 2 C pz 206 -0.949180 11 H s 101 0.874140 4 C s 11 0.830307 1 C px 134 0.795766 5 C s Vector 212 Occ=0.000000D+00 E= 4.164828D+00 MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.086614 4 C px 135 -1.083207 5 C px 13 1.030868 1 C pz 12 0.840429 1 C py 137 -0.754745 5 C pz 107 -0.715570 4 C py 211 -0.578336 11 H px 231 0.576409 13 H px 173 -0.549333 7 H pz 208 0.500482 11 H px Vector 213 Occ=0.000000D+00 E= 4.168646D+00 MO Center= -1.6D-01, -6.7D-01, 6.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.995108 2 C px 14 1.982852 1 C s 10 1.802585 1 C s 138 -1.242772 5 C s 134 -1.130928 5 C s 135 1.057717 5 C px 106 1.004849 4 C px 11 0.808435 1 C px 6 -0.778717 1 C s 12 -0.743821 1 C py Vector 214 Occ=0.000000D+00 E= 4.168657D+00 MO Center= -4.4D-01, -6.5D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -1.863527 4 C s 46 1.707571 2 C pz 105 -1.694203 4 C s 138 1.571172 5 C s 134 1.428988 5 C s 45 1.255685 2 C py 137 1.068825 5 C pz 107 0.968719 4 C py 55 -0.889769 2 C dxz 13 0.841928 1 C pz Vector 215 Occ=0.000000D+00 E= 4.186455D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.116747 3 Cl s 45 -1.672624 2 C py 80 1.587223 3 Cl s 46 1.362128 2 C pz 57 -0.983842 2 C dyz 28 0.975351 1 C dyz 150 0.932902 5 C dxz 90 -0.921430 3 Cl dxx 120 -0.908836 4 C dxy 95 -0.871795 3 Cl dzz Vector 216 Occ=0.000000D+00 E= 4.198095D+00 MO Center= -3.2D-01, -8.3D-01, 7.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.194605 5 C s 14 -0.962249 1 C s 137 0.911757 5 C pz 55 0.747694 2 C dxz 13 -0.728200 1 C pz 225 -0.662811 13 H s 26 0.657839 1 C dxz 243 -0.587754 14 H pz 12 0.584730 1 C py 240 0.555876 14 H pz Vector 217 Occ=0.000000D+00 E= 4.198120D+00 MO Center= -1.8D-01, -2.8D-01, 8.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.242018 4 C s 107 -1.008958 4 C py 14 -0.821337 1 C s 12 0.748511 1 C py 54 -0.741678 2 C dxy 205 -0.691717 11 H s 25 -0.664652 1 C dxy 202 0.649819 10 H py 199 -0.610984 10 H py 120 -0.521666 4 C dxy Vector 218 Occ=0.000000D+00 E= 4.314829D+00 MO Center= 3.9D-01, -6.9D-01, 8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.883606 4 C s 105 3.557632 4 C s 138 -3.303991 5 C s 134 -3.027422 5 C s 215 1.280412 12 H s 42 1.267617 2 C pz 185 -1.260436 9 H s 206 -1.077325 11 H s 104 1.018822 4 C pz 41 0.940200 2 C py Vector 219 Occ=0.000000D+00 E= 4.314838D+00 MO Center= -9.7D-01, -5.8D-01, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.150706 1 C s 10 3.801974 1 C s 138 -2.576134 5 C s 134 -2.359762 5 C s 109 -1.574158 4 C s 40 -1.486442 2 C px 105 -1.442476 4 C s 7 -1.248634 1 C px 235 1.215831 14 H s 155 -1.161642 6 H s Vector 220 Occ=0.000000D+00 E= 4.393605D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.069620 2 C s 39 6.020098 2 C s 64 -3.647769 3 Cl s 80 -3.240548 3 Cl s 14 -2.625053 1 C s 109 -2.625052 4 C s 138 -2.624820 5 C s 35 -2.045927 2 C s 41 -1.433985 2 C py 42 1.169795 2 C pz Vector 221 Occ=0.000000D+00 E= 4.506392D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -3.909391 3 Cl s 43 3.712760 2 C s 39 2.899381 2 C s 14 1.956677 1 C s 109 1.956807 4 C s 138 1.956400 5 C s 156 -1.106565 6 H s 176 -1.106711 8 H s 186 -1.106639 9 H s 196 -1.106625 10 H s Vector 222 Occ=0.000000D+00 E= 4.619129D+00 MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.160287 3 Cl s 63 6.868562 3 Cl s 43 -4.441812 2 C s 90 -4.331889 3 Cl dxx 93 -4.321702 3 Cl dyy 95 -4.326040 3 Cl dzz 62 -3.759448 3 Cl s 80 -3.726500 3 Cl s 84 -3.208845 3 Cl dxx 87 -3.189045 3 Cl dyy Vector 223 Occ=0.000000D+00 E= 4.757912D+00 MO Center= -7.7D-02, -1.0D+00, 7.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.144498 5 C s 14 -1.825846 1 C s 130 1.449069 5 C s 109 -1.318766 4 C s 132 1.190516 5 C py 151 1.160667 5 C dyy 37 1.032704 2 C py 153 1.010312 5 C dzz 41 0.995023 2 C py 148 0.900927 5 C dxx Vector 224 Occ=0.000000D+00 E= 4.757946D+00 MO Center= -4.6D-01, -1.7D-01, 8.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.869121 4 C s 14 -2.577059 1 C s 101 1.322494 4 C s 36 -1.194707 2 C px 6 -1.187745 1 C s 104 -1.157429 4 C pz 40 -1.150949 2 C px 7 -1.142538 1 C px 124 1.074016 4 C dzz 122 0.989680 4 C dyy Vector 225 Occ=0.000000D+00 E= 5.042001D+00 MO Center= -5.1D-01, -2.9D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.893907 4 C py 117 0.880909 4 C dyz 22 -0.758474 1 C dyz 8 -0.747780 1 C py 205 0.736948 11 H s 165 -0.601892 7 H s 206 -0.590576 11 H s 209 0.537773 11 H py 114 -0.532143 4 C dxy 19 0.521069 1 C dxy Vector 226 Occ=0.000000D+00 E= 5.042047D+00 MO Center= -2.4D-01, -1.4D+00, 8.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.841260 5 C pz 225 -0.773186 13 H s 146 -0.744738 5 C dyz 229 -0.625871 13 H py 226 0.619300 13 H s 9 -0.597112 1 C pz 22 0.598711 1 C dyz 138 -0.522837 5 C s 165 0.503637 7 H s 144 -0.499505 5 C dxz Vector 227 Occ=0.000000D+00 E= 5.051607D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.528548 4 C px 131 -0.528352 5 C px 198 0.517310 10 H px 238 -0.517223 14 H px 9 0.501596 1 C pz 180 0.483294 8 H pz 220 -0.481637 12 H pz 20 -0.459926 1 C dxz 113 0.459627 4 C dxx 142 -0.459553 5 C dxx Vector 228 Occ=0.000000D+00 E= 5.151254D+00 MO Center= -8.8D-01, -5.6D-01, -2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.443472 4 C s 138 -1.687039 5 C s 46 -1.151925 2 C pz 55 1.089824 2 C dxz 9 1.074171 1 C pz 155 -1.039412 6 H s 54 0.992048 2 C dxy 235 -0.987698 14 H s 101 -0.938090 4 C s 8 0.827752 1 C py Vector 229 Occ=0.000000D+00 E= 5.151259D+00 MO Center= 5.0D-01, -2.8D-01, 9.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.384458 1 C s 138 -1.847718 5 C s 44 1.289996 2 C px 102 -1.162002 4 C px 185 -1.025165 9 H s 215 -0.952372 12 H s 6 -0.915746 1 C s 131 -0.878943 5 C px 53 0.863556 2 C dxx 57 -0.865441 2 C dyz Vector 230 Occ=0.000000D+00 E= 5.194195D+00 MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.809311 3 Cl s 57 -1.564324 2 C dyz 64 -1.142472 3 Cl s 39 -0.997263 2 C s 165 0.961422 7 H s 205 0.960907 11 H s 225 0.961672 13 H s 28 0.951473 1 C dyz 103 0.933019 4 C py 8 0.896139 1 C py Vector 231 Occ=0.000000D+00 E= 8.817258D+00 MO Center= -7.4D-01, -8.1D-01, -3.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.920737 1 C s 134 -5.205094 5 C s 6 4.692326 1 C s 130 -4.123825 5 C s 21 -2.404881 1 C dyy 23 -2.411560 1 C dzz 18 -2.377400 1 C dxx 27 -2.120899 1 C dyy 147 2.118599 5 C dzz 142 2.104848 5 C dxx Vector 232 Occ=0.000000D+00 E= 8.817262D+00 MO Center= 2.0D-01, -3.9D-01, 1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.422867 4 C s 101 5.089977 4 C s 134 -3.833291 5 C s 130 -3.036982 5 C s 113 -2.606787 4 C dxx 116 -2.610597 4 C dyy 10 -2.591662 1 C s 118 -2.586206 4 C dzz 119 -2.263679 4 C dxx 122 -2.263039 4 C dyy Vector 233 Occ=0.000000D+00 E= 8.837885D+00 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.447728 2 C s 43 -8.324278 2 C s 35 4.939261 2 C s 56 -3.063579 2 C dyy 58 -3.037905 2 C dzz 53 -3.002934 2 C dxx 50 -2.964235 2 C dyy 52 -2.962544 2 C dzz 10 -2.946993 1 C s 47 -2.960274 2 C dxx Vector 234 Occ=0.000000D+00 E= 8.870007D+00 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.487798 2 C s 39 -5.781504 2 C s 6 -3.813013 1 C s 101 -3.813322 4 C s 130 -3.814292 5 C s 10 -2.943750 1 C s 105 -2.943968 4 C s 134 -2.945359 5 C s 14 -2.608417 1 C s 109 -2.608266 4 C s Vector 235 Occ=0.000000D+00 E= 1.437576D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.356897 3 Cl s 63 4.874342 3 Cl s 61 -3.142826 3 Cl s 43 -2.832808 2 C s 84 -2.642144 3 Cl dxx 87 -2.644142 3 Cl dyy 89 -2.643296 3 Cl dzz 90 -2.115826 3 Cl dxx 93 -2.104025 3 Cl dyy 95 -2.109020 3 Cl dzz Vector 236 Occ=0.000000D+00 E= 2.614668D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.561259 3 Cl px 65 2.543383 3 Cl px 69 -2.064620 3 Cl py 66 -2.050211 3 Cl py 71 -1.842513 3 Cl px 72 1.485243 3 Cl py 70 -1.098485 3 Cl pz 67 -1.090818 3 Cl pz 138 -1.067472 5 C s 74 1.032009 3 Cl px Vector 237 Occ=0.000000D+00 E= 2.614672D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.559453 3 Cl pz 67 2.541591 3 Cl pz 68 2.032896 3 Cl px 65 2.018708 3 Cl px 73 -1.841219 3 Cl pz 71 -1.462424 3 Cl px 69 1.160142 3 Cl py 66 1.152046 3 Cl py 109 -1.135013 4 C s 76 1.031295 3 Cl pz Vector 238 Occ=0.000000D+00 E= 2.742524D+01 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.632255 3 Cl py 69 2.620072 3 Cl py 67 -2.147063 3 Cl pz 70 -2.137126 3 Cl pz 72 -2.085118 3 Cl py 39 2.023122 2 C s 43 -1.721575 2 C s 73 1.700777 3 Cl pz 75 1.613334 3 Cl py 80 1.551563 3 Cl s Vector 239 Occ=0.000000D+00 E= 3.530138D+01 MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.950160 2 C s 43 -8.846371 2 C s 6 3.393664 1 C s 101 3.394612 4 C s 130 3.392964 5 C s 14 3.092696 1 C s 109 3.092694 4 C s 138 3.092681 5 C s 53 -2.839043 2 C dxx 56 -2.823175 2 C dyy Vector 240 Occ=0.000000D+00 E= 3.538103D+01 MO Center= -2.9D-01, -1.1D+00, -8.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.279976 5 C s 10 -5.426431 1 C s 130 4.370025 5 C s 126 -3.569861 5 C s 6 -3.256903 1 C s 2 2.660699 1 C s 148 -2.439793 5 C dxx 151 -2.313157 5 C dyy 153 -2.285411 5 C dzz 147 -2.187063 5 C dzz Vector 241 Occ=0.000000D+00 E= 3.538114D+01 MO Center= -2.5D-01, -1.4D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.336318 4 C s 10 -5.273060 1 C s 101 4.402999 4 C s 97 -3.596986 4 C s 6 -3.165364 1 C s 2 2.585730 1 C s 119 -2.452300 4 C dxx 124 -2.345850 4 C dzz 122 -2.293996 4 C dyy 116 -2.208042 4 C dyy Vector 242 Occ=0.000000D+00 E= 3.578731D+01 MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.962677 2 C s 43 -8.795100 2 C s 10 -4.600173 1 C s 105 -4.599533 4 C s 134 -4.600018 5 C s 31 -3.779898 2 C s 35 3.648680 2 C s 56 -3.100217 2 C dyy 58 -3.038875 2 C dzz 53 -2.955056 2 C dxx Vector 243 Occ=0.000000D+00 E= 2.211506D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.979147 3 Cl s 61 -1.766761 3 Cl s 59 -1.555304 3 Cl s 64 1.209627 3 Cl s 63 1.087317 3 Cl s 62 0.775312 3 Cl s 43 -0.665125 2 C s 84 -0.624941 3 Cl dxx 87 -0.625359 3 Cl dyy 89 -0.625182 3 Cl dzz center of mass -------------- x = 0.06716843 y = 0.14729460 z = -0.12013703 moments of inertia (a.u.) ------------------ 586.509297938596 -51.385434216731 41.900349257360 -51.385434216731 497.316548758809 91.855661044072 41.900349257360 91.855661044072 535.029069163108 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000 1 1 0 0 -0.322208 -0.159700 -0.159700 -0.002808 1 0 1 0 -0.706252 -0.351784 -0.351784 -0.002684 1 0 0 1 0.576043 0.286973 0.286973 0.002098 2 2 0 0 -29.678580 -85.415724 -85.415724 141.152868 2 1 1 0 -0.430217 -11.671849 -11.671849 22.913482 2 1 0 1 0.350866 9.516386 9.516386 -18.681905 2 0 2 0 -30.425319 -105.675642 -105.675642 180.925964 2 0 1 1 0.769245 20.863412 20.863412 -40.957578 2 0 0 2 -30.109587 -97.108818 -97.108818 164.108050 Line search: step= 1.00 grad=-3.5D-08 hess=-3.4D-06 energy= -618.147511 mode=accept new step= 1.00 predicted energy= -618.147511 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 -1.64659421 -0.22034166 0.17964614 2 C 6.0000 -0.12499423 -0.27394580 0.22345370 3 Cl 17.0000 0.49788755 1.09136081 -0.89013323 4 C 6.0000 0.41484806 0.01282456 1.61858572 5 C 6.0000 0.41482096 -1.58300699 -0.33786693 6 H 1.0000 -2.01653310 0.73884152 0.53743455 7 H 1.0000 -2.05333897 -1.00612536 0.82061287 8 H 1.0000 -2.01642181 -0.37822341 -0.83188322 9 H 1.0000 0.06048884 0.97376980 1.98723864 10 H 1.0000 1.50332728 0.01999340 1.62496978 11 H 1.0000 0.07241090 -0.76563853 2.30450554 12 H 1.0000 0.06036175 -1.75112497 -1.35322817 13 H 1.0000 0.07234949 -2.41121728 0.28703077 14 H 1.0000 1.50329812 -1.58800976 -0.34621745 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 239.7613418890 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0028075765 -0.0026837265 0.0020980923 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d 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: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 243 number of shells: 113 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 689 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Time after variat. SCF: 12.1 Time prior to 1st pass: 12.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.85 96846004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475112989 -8.58D+02 4.65D-06 1.19D-08 12.6 d= 0,ls=0.0,diis 2 -618.1475112955 3.39D-09 2.43D-06 3.43D-08 13.1 Total DFT energy = -618.147511295488 One electron energy = -1322.609129047645 Coulomb energy = 518.058509460790 Exchange-Corr. energy = -53.358233597671 Nuclear repulsion energy = 239.761341889039 Numeric. integr. density = 49.999997800014 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015265D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.653933 3 Cl s 59 0.411634 3 Cl s Vector 2 Occ=2.000000D+00 E=-1.025213D+01 MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565387 2 C s 31 0.453114 2 C s 39 0.109581 2 C s 43 -0.076956 2 C s 56 -0.027741 2 C dyy 58 -0.027365 2 C dzz 53 -0.026851 2 C dxx Vector 3 Occ=2.000000D+00 E=-1.017637D+01 MO Center= -5.3D-01, -9.6D-02, 9.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 -0.414991 4 C s 1 0.383204 1 C s 97 -0.332585 4 C s 2 0.307110 1 C s 105 -0.047620 4 C s 10 0.044211 1 C s Vector 4 Occ=2.000000D+00 E=-1.017637D+01 MO Center= -1.1D-01, -9.4D-01, 1.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.422165 5 C s 126 0.338334 5 C s 1 -0.285559 1 C s 96 -0.244255 4 C s 2 -0.228855 1 C s 97 -0.195753 4 C s 134 0.049619 5 C s 10 -0.031799 1 C s 105 -0.027048 4 C s Vector 5 Occ=2.000000D+00 E=-1.017636D+01 MO Center= -1.7D-01, -7.6D-01, 3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.375287 5 C s 1 0.301726 1 C s 126 0.300770 5 C s 96 0.295889 4 C s 2 0.241817 1 C s 97 0.237139 4 C s 39 0.034770 2 C s 134 0.033671 5 C s 10 0.025208 1 C s Vector 6 Occ=2.000000D+00 E=-9.441105D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.612212 3 Cl s 61 0.500736 3 Cl s 60 -0.327278 3 Cl s 59 -0.121773 3 Cl s Vector 7 Occ=2.000000D+00 E=-7.204993D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.901220 3 Cl py 67 -0.735055 3 Cl pz 65 0.411149 3 Cl px 69 0.243705 3 Cl py 70 -0.198772 3 Cl pz 68 0.111182 3 Cl px 72 0.038649 3 Cl py 73 -0.031523 3 Cl pz Vector 8 Occ=2.000000D+00 E=-7.196012D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.987256 3 Cl pz 66 0.710510 3 Cl py 70 0.266877 3 Cl pz 65 0.207618 3 Cl px 69 0.192067 3 Cl py 68 0.056124 3 Cl px 73 0.041732 3 Cl pz 72 0.030034 3 Cl py Vector 9 Occ=2.000000D+00 E=-7.196011D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.144700 3 Cl px 66 -0.452789 3 Cl py 68 0.309438 3 Cl px 69 -0.122399 3 Cl py 67 0.085136 3 Cl pz 71 0.048388 3 Cl px Vector 10 Occ=2.000000D+00 E=-8.673701D-01 MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.396482 3 Cl s 35 0.331348 2 C s 62 -0.224016 3 Cl s 43 -0.165668 2 C s 64 0.152350 3 Cl s 6 0.144654 1 C s 101 0.144652 4 C s 130 0.144645 5 C s 61 -0.124652 3 Cl s 80 0.124071 3 Cl s Vector 11 Occ=2.000000D+00 E=-7.670412D-01 MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.562097 3 Cl s 62 -0.313979 3 Cl s 64 0.235496 3 Cl s 43 0.185750 2 C s 61 -0.174127 3 Cl s 6 -0.153870 1 C s 101 -0.153858 4 C s 130 -0.153907 5 C s 35 -0.126583 2 C s 39 -0.102953 2 C s Vector 12 Occ=2.000000D+00 E=-7.079034D-01 MO Center= -6.7D-02, -2.4D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.371461 4 C s 6 -0.218084 1 C s 130 -0.153349 5 C s 97 -0.133943 4 C s 105 0.124676 4 C s 96 -0.089468 4 C s 38 0.086427 2 C pz 195 0.083989 10 H s 185 0.081264 9 H s 205 0.079497 11 H s Vector 13 Occ=2.000000D+00 E=-7.078971D-01 MO Center= -4.6D-01, -9.2D-01, -5.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.340372 5 C s 6 -0.302996 1 C s 126 -0.122734 5 C s 134 0.114253 5 C s 2 0.109259 1 C s 10 -0.101718 1 C s 36 0.087940 2 C px 125 -0.081981 5 C s 235 0.081309 14 H s 155 -0.075349 6 H s Vector 14 Occ=2.000000D+00 E=-5.579150D-01 MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.435100 2 C s 35 -0.371930 2 C s 63 0.168372 3 Cl s 6 0.131666 1 C s 101 0.131664 4 C s 130 0.131648 5 C s 7 -0.118449 1 C px 31 0.114648 2 C s 64 0.114159 3 Cl s 80 -0.112537 3 Cl s Vector 15 Occ=2.000000D+00 E=-4.754291D-01 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.167320 3 Cl s 75 0.132645 3 Cl py 63 0.129736 3 Cl s 103 -0.117217 4 C py 37 -0.115071 2 C py 133 0.113525 5 C pz 76 -0.108200 3 Cl pz 8 -0.104476 1 C py 38 0.093838 2 C pz 41 -0.091550 2 C py Vector 16 Occ=2.000000D+00 E=-4.610021D-01 MO Center= -3.3D-01, -5.2D-01, 2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.137911 2 C pz 131 0.134770 5 C px 9 0.133094 1 C pz 104 -0.129159 4 C pz 155 0.125338 6 H s 235 0.119862 14 H s 105 -0.116769 4 C s 127 0.096067 5 C px 5 0.095231 1 C pz 42 0.095133 2 C pz Vector 17 Occ=2.000000D+00 E=-4.609955D-01 MO Center= -9.8D-02, -4.2D-01, 5.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.150339 2 C px 102 0.139703 4 C px 7 -0.124470 1 C px 185 -0.122569 9 H s 132 0.115624 5 C py 195 0.112585 10 H s 10 0.108155 1 C s 215 -0.104526 12 H s 40 0.103685 2 C px 32 0.101352 2 C px Vector 18 Occ=2.000000D+00 E=-4.106456D-01 MO Center= -2.5D-01, -3.4D-01, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 -0.186622 11 H s 103 0.181057 4 C py 8 -0.149564 1 C py 204 -0.133091 11 H s 99 0.129806 4 C py 165 0.126623 7 H s 107 0.120334 4 C py 4 -0.108029 1 C py 12 -0.099537 1 C py 104 -0.096509 4 C pz Vector 19 Occ=2.000000D+00 E=-4.106381D-01 MO Center= -3.9D-01, -1.1D+00, 9.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.180862 13 H s 133 0.158339 5 C pz 9 -0.143480 1 C pz 165 -0.142385 7 H s 224 0.128988 13 H s 132 -0.126014 5 C py 129 0.113608 5 C pz 137 0.106956 5 C pz 5 -0.103755 1 C pz 164 -0.101546 7 H s Vector 20 Occ=2.000000D+00 E=-3.836297D-01 MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.146150 4 C px 131 -0.146182 5 C px 9 0.138719 1 C pz 155 0.122084 6 H s 175 -0.122082 8 H s 185 -0.122066 9 H s 195 0.122059 10 H s 215 0.122082 12 H s 235 -0.122081 14 H s 8 0.113176 1 C py Vector 21 Occ=2.000000D+00 E=-3.620255D-01 MO Center= -1.9D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.149573 2 C pz 36 0.137003 2 C px 104 -0.135167 4 C pz 175 0.130183 8 H s 7 -0.128457 1 C px 102 -0.128110 4 C px 215 0.123789 12 H s 42 0.115142 2 C pz 9 -0.112579 1 C pz 133 -0.107386 5 C pz Vector 22 Occ=2.000000D+00 E=-3.620230D-01 MO Center= -1.9D-01, -3.8D-01, 3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.144718 2 C px 7 0.135702 1 C px 37 0.131460 2 C py 131 0.132020 5 C px 155 -0.129032 6 H s 185 -0.121241 9 H s 132 -0.112427 5 C py 40 -0.111399 2 C px 8 -0.108420 1 C py 133 -0.107518 5 C pz Vector 23 Occ=2.000000D+00 E=-3.523538D-01 MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.279340 3 Cl py 76 -0.227890 3 Cl pz 66 -0.181820 3 Cl py 67 0.148331 3 Cl pz 64 0.145615 3 Cl s 78 0.143887 3 Cl py 72 0.136928 3 Cl py 37 -0.132940 2 C py 80 -0.129153 3 Cl s 74 0.127452 3 Cl px Vector 24 Occ=2.000000D+00 E=-2.928413D-01 MO Center= 4.2D-01, 9.1D-01, -6.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.401610 3 Cl pz 74 0.294942 3 Cl px 79 0.281874 3 Cl pz 67 -0.250098 3 Cl pz 77 0.207004 3 Cl px 75 0.193010 3 Cl py 73 0.189519 3 Cl pz 65 -0.183673 3 Cl px 71 0.139184 3 Cl px 78 0.135462 3 Cl py Vector 25 Occ=2.000000D+00 E=-2.928397D-01 MO Center= 3.9D-01, 8.6D-01, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.408436 3 Cl px 75 -0.309617 3 Cl py 77 0.286665 3 Cl px 65 -0.254350 3 Cl px 78 -0.217308 3 Cl py 66 0.192811 3 Cl py 71 0.192740 3 Cl px 76 -0.151150 3 Cl pz 72 -0.146108 3 Cl py 79 -0.106087 3 Cl pz Vector 26 Occ=0.000000D+00 E=-1.404371D-02 MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.947223 2 C s 14 -3.533457 1 C s 109 -3.533373 4 C s 138 -3.533844 5 C s 80 -1.212827 3 Cl s 167 0.854880 7 H s 207 0.854874 11 H s 227 0.854897 13 H s 157 0.561157 6 H s 177 0.561153 8 H s Vector 27 Occ=0.000000D+00 E=-1.886368D-03 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.914206 3 Cl s 43 -1.364109 2 C s 45 -1.366605 2 C py 14 -1.163952 1 C s 109 -1.163437 4 C s 138 -1.164192 5 C s 46 1.114430 2 C pz 82 -0.805819 3 Cl py 83 0.657262 3 Cl pz 44 -0.623497 2 C px Vector 28 Occ=0.000000D+00 E= 1.437394D-02 MO Center= -4.6D-02, -7.9D-01, 1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.363798 4 C s 138 -2.951349 5 C s 207 -1.716103 11 H s 187 -1.491557 9 H s 14 -1.413153 1 C s 197 -1.345573 10 H s 217 1.233051 12 H s 227 1.160507 13 H s 177 0.805691 8 H s 237 0.685823 14 H s Vector 29 Occ=0.000000D+00 E= 1.437488D-02 MO Center= -7.4D-01, -9.5D-01, 4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.223110 1 C s 138 -3.335167 5 C s 167 -1.660824 7 H s 157 -1.488956 6 H s 237 1.326580 14 H s 227 1.311484 13 H s 177 -1.256965 8 H s 109 -0.888427 4 C s 217 0.841934 12 H s 197 0.646818 10 H s Vector 30 Occ=0.000000D+00 E= 2.775565D-02 MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.553174 2 C s 14 -1.755033 1 C s 109 -1.754586 4 C s 138 -1.754093 5 C s 167 -1.466435 7 H s 207 -1.466581 11 H s 227 -1.466345 13 H s 157 0.918505 6 H s 177 0.918433 8 H s 187 0.918561 9 H s Vector 31 Occ=0.000000D+00 E= 3.731823D-02 MO Center= -3.9D-01, -7.2D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.795157 4 C s 14 -5.078559 1 C s 138 -3.715577 5 C s 237 2.670053 14 H s 217 -2.605221 12 H s 157 2.422644 6 H s 177 -2.333904 8 H s 46 -2.309204 2 C pz 207 -1.973672 11 H s 44 -1.657465 2 C px Vector 32 Occ=0.000000D+00 E= 3.732034D-02 MO Center= 3.4D-02, -5.2D-02, 8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.011964 5 C s 14 -7.223626 1 C s 187 -2.889027 9 H s 197 2.902899 10 H s 44 -2.358574 2 C px 227 -1.797667 13 H s 45 1.757659 2 C py 177 1.735434 8 H s 15 -1.697637 1 C px 167 1.621195 7 H s Vector 33 Occ=0.000000D+00 E= 5.043044D-02 MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.882879 2 C s 14 -7.318270 1 C s 109 -7.318657 4 C s 138 -7.318788 5 C s 140 -2.681685 5 C py 112 2.639268 4 C pz 15 -2.499501 1 C px 167 -0.873324 7 H s 207 -0.872335 11 H s 227 -0.874126 13 H s Vector 34 Occ=0.000000D+00 E= 5.226740D-02 MO Center= -2.4D-01, -5.2D-01, 1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 4.918217 11 H s 167 -3.017440 7 H s 187 -2.749359 9 H s 197 -2.603264 10 H s 157 2.087497 6 H s 227 -1.900331 13 H s 237 1.552752 14 H s 111 1.533267 4 C py 177 1.196417 8 H s 17 1.020039 1 C pz Vector 35 Occ=0.000000D+00 E= 5.226910D-02 MO Center= -6.4D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.582163 13 H s 167 -3.937008 7 H s 217 -2.708076 12 H s 177 2.483675 8 H s 237 -2.278205 14 H s 157 1.800983 6 H s 16 -1.359375 1 C py 141 -1.202469 5 C pz 139 0.948199 5 C px 140 0.926163 5 C py Vector 36 Occ=0.000000D+00 E= 7.848197D-02 MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.300934 2 C s 14 -8.028761 1 C s 109 -8.032258 4 C s 138 -8.029948 5 C s 45 -3.464867 2 C py 46 2.827540 2 C pz 141 -2.510691 5 C pz 111 2.338439 4 C py 167 2.319126 7 H s 207 2.319435 11 H s Vector 37 Occ=0.000000D+00 E= 7.896011D-02 MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.837146 6 H s 177 -4.837395 8 H s 187 -4.836926 9 H s 197 4.836803 10 H s 217 4.837749 12 H s 237 -4.836952 14 H s 110 -1.804775 4 C px 139 1.805166 5 C px 17 -1.712700 1 C pz 16 -1.397612 1 C py Vector 38 Occ=0.000000D+00 E= 9.226617D-02 MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 19.641560 5 C s 109 -13.160146 4 C s 45 9.622411 2 C py 46 9.385403 2 C pz 14 -6.480594 1 C s 140 5.394199 5 C py 44 -4.308600 2 C px 110 3.341406 4 C px 112 3.253304 4 C pz 177 -2.588437 8 H s Vector 39 Occ=0.000000D+00 E= 9.226741D-02 MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.939915 1 C s 109 -15.082055 4 C s 44 12.591172 2 C px 46 6.357092 2 C pz 15 5.718836 1 C px 112 4.829906 4 C pz 138 -3.851988 5 C s 217 -2.574626 12 H s 139 -2.488864 5 C px 141 -2.292215 5 C pz Vector 40 Occ=0.000000D+00 E= 1.072609D-01 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 15.430717 3 Cl s 43 -13.290546 2 C s 45 -8.950146 2 C py 46 7.299703 2 C pz 44 -4.084266 2 C px 82 -3.789747 3 Cl py 83 3.090599 3 Cl pz 81 -1.728712 3 Cl px 111 1.640106 4 C py 39 1.553642 2 C s Vector 41 Occ=0.000000D+00 E= 1.108771D-01 MO Center= 2.9D-01, 1.2D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.173173 13 H s 207 -2.827520 11 H s 140 1.622793 5 C py 167 -1.345004 7 H s 82 -1.225525 3 Cl py 83 -1.204902 3 Cl pz 112 1.180073 4 C pz 138 -1.043553 5 C s 45 0.863255 2 C py 46 0.841957 2 C pz Vector 42 Occ=0.000000D+00 E= 1.108785D-01 MO Center= -5.3D-02, 3.9D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 4.041432 7 H s 207 -3.185091 11 H s 81 -1.610627 3 Cl px 15 1.374205 1 C px 44 1.129552 2 C px 112 1.074804 4 C pz 14 -1.010058 1 C s 227 -0.856129 13 H s 83 -0.800515 3 Cl pz 109 0.794716 4 C s Vector 43 Occ=0.000000D+00 E= 1.191356D-01 MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -13.173802 2 C s 14 12.302413 1 C s 109 12.304674 4 C s 138 12.305297 5 C s 157 -2.375087 6 H s 177 -2.375171 8 H s 187 -2.375483 9 H s 197 -2.375353 10 H s 217 -2.375037 12 H s 237 -2.375160 14 H s Vector 44 Occ=0.000000D+00 E= 1.363385D-01 MO Center= 2.5D-01, -5.9D-01, 1.7D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.277105 4 C s 138 -10.179705 5 C s 14 -8.096573 1 C s 207 -5.130576 11 H s 237 2.954295 14 H s 227 2.858122 13 H s 157 2.830359 6 H s 197 -2.389378 10 H s 167 2.272929 7 H s 187 -2.122678 9 H s Vector 45 Occ=0.000000D+00 E= 1.363415D-01 MO Center= -1.2D+00, -1.4D+00, -9.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.427763 1 C s 138 -15.228630 5 C s 167 -4.612890 7 H s 227 4.274833 13 H s 217 3.013831 12 H s 177 -2.930548 8 H s 187 2.185773 9 H s 139 2.092195 5 C px 16 -1.976376 1 C py 197 -1.888927 10 H s Vector 46 Occ=0.000000D+00 E= 1.468020D-01 MO Center= -7.0D-01, -6.4D-01, -9.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 21.736322 4 C s 138 -11.070774 5 C s 14 -10.669977 1 C s 46 -7.933030 2 C pz 112 -4.926982 4 C pz 44 -4.711916 2 C px 177 -4.706254 8 H s 217 -4.689184 12 H s 45 -4.318032 2 C py 141 -3.578819 5 C pz Vector 47 Occ=0.000000D+00 E= 1.468052D-01 MO Center= 6.2D-01, 4.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.950617 1 C s 138 -18.706789 5 C s 44 8.369447 2 C px 45 -5.450136 2 C py 15 5.333812 1 C px 197 -4.544379 10 H s 187 4.509900 9 H s 139 4.114839 5 C px 237 -3.645525 14 H s 157 3.577446 6 H s Vector 48 Occ=0.000000D+00 E= 1.506333D-01 MO Center= -3.5D-01, -7.8D-01, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.188267 2 C s 14 -13.256509 1 C s 109 -13.282943 4 C s 138 -13.282717 5 C s 140 -3.830434 5 C py 112 3.742399 4 C pz 45 -3.506116 2 C py 15 -3.479448 1 C px 46 2.859492 2 C pz 167 -2.757190 7 H s Vector 49 Occ=0.000000D+00 E= 1.517067D-01 MO Center= -6.0D-02, -4.0D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 10.917254 5 C s 14 -9.877982 1 C s 227 5.377609 13 H s 44 -5.231043 2 C px 167 -4.863366 7 H s 217 -4.452181 12 H s 177 4.406341 8 H s 140 4.268257 5 C py 45 3.886939 2 C py 16 -3.850774 1 C py Vector 50 Occ=0.000000D+00 E= 1.517105D-01 MO Center= 2.3D-01, 4.1D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.996623 4 C s 14 -6.923929 1 C s 207 5.910669 11 H s 46 -5.118766 2 C pz 138 -5.101505 5 C s 111 4.737517 4 C py 187 -4.148917 9 H s 157 3.912392 6 H s 112 -3.818838 4 C pz 197 -3.806606 10 H s Vector 51 Occ=0.000000D+00 E= 1.538255D-01 MO Center= -1.8D-02, 1.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 4.434554 2 C pz 112 -4.289309 4 C pz 44 4.193499 2 C px 15 -3.990462 1 C px 197 3.854113 10 H s 110 -3.669500 4 C px 177 -3.606745 8 H s 17 -3.314878 1 C pz 141 -3.304979 5 C pz 187 3.082492 9 H s Vector 52 Occ=0.000000D+00 E= 1.538290D-01 MO Center= -2.6D-02, -2.3D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -4.259795 2 C px 15 4.046281 1 C px 45 3.983979 2 C py 237 -3.864803 14 H s 140 -3.795594 5 C py 139 3.710158 5 C px 157 3.626650 6 H s 16 -3.070091 1 C py 217 -3.052131 12 H s 111 -2.919457 4 C py Vector 53 Occ=0.000000D+00 E= 1.687850D-01 MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.777597 2 C s 45 6.440906 2 C py 46 -5.256026 2 C pz 44 2.939360 2 C px 140 -2.952150 5 C py 64 -2.864434 3 Cl s 112 2.542206 4 C pz 16 -2.394735 1 C py 111 -2.298285 4 C py 14 -2.098150 1 C s Vector 54 Occ=0.000000D+00 E= 1.747213D-01 MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 8.599747 6 H s 177 -8.599041 8 H s 187 -8.599691 9 H s 197 8.599426 10 H s 217 8.598853 12 H s 237 -8.600597 14 H s 110 -7.409998 4 C px 139 7.414133 5 C px 17 -7.033139 1 C pz 16 -5.738272 1 C py Vector 55 Occ=0.000000D+00 E= 1.835690D-01 MO Center= -5.5D-01, -3.8D-01, 1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.356275 4 C s 14 -8.403770 1 C s 207 -5.986801 11 H s 167 4.884025 7 H s 44 -4.683695 2 C px 46 -4.270689 2 C pz 187 3.173145 9 H s 111 -2.924277 4 C py 157 -2.933447 6 H s 197 2.521237 10 H s Vector 56 Occ=0.000000D+00 E= 1.835755D-01 MO Center= -2.9D-01, -1.5D+00, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 10.842338 5 C s 14 -7.055524 1 C s 227 -6.278097 13 H s 45 4.214954 2 C py 167 4.090796 7 H s 44 -3.922287 2 C px 109 -3.770061 4 C s 141 3.184388 5 C pz 217 3.152037 12 H s 46 2.975556 2 C pz Vector 57 Occ=0.000000D+00 E= 1.872948D-01 MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 89.026627 2 C s 14 -24.825618 1 C s 109 -24.822736 4 C s 138 -24.838777 5 C s 80 -16.099628 3 Cl s 15 -6.146325 1 C px 112 5.283734 4 C pz 140 -4.752907 5 C py 39 -4.324532 2 C s 82 3.354340 3 Cl py Vector 58 Occ=0.000000D+00 E= 2.279030D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.442226 4 C px 139 -2.439235 5 C px 17 2.316365 1 C pz 156 -2.213951 6 H s 176 2.214041 8 H s 186 2.214572 9 H s 196 -2.214549 10 H s 216 -2.213229 12 H s 236 2.213471 14 H s 16 1.888913 1 C py Vector 59 Occ=0.000000D+00 E= 2.332329D-01 MO Center= -1.7D-01, -3.0D-01, 4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 32.238053 4 C s 14 -22.582074 1 C s 46 -9.949877 2 C pz 138 -9.655300 5 C s 44 -9.008336 2 C px 112 -5.892690 4 C pz 15 -5.513565 1 C px 110 -5.228661 4 C px 111 -4.266906 4 C py 45 -3.997951 2 C py Vector 60 Occ=0.000000D+00 E= 2.332443D-01 MO Center= -1.9D-01, -4.8D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 31.649304 5 C s 14 -24.191563 1 C s 44 -9.653200 2 C px 45 8.680409 2 C py 109 -7.466324 4 C s 15 -5.907067 1 C px 139 -5.328058 5 C px 46 5.253044 2 C pz 141 5.129710 5 C pz 140 4.804304 5 C py Vector 61 Occ=0.000000D+00 E= 2.519124D-01 MO Center= -1.3D-01, -6.2D-01, 1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 28.962047 5 C s 14 -18.574261 1 C s 45 10.886554 2 C py 109 -10.392522 4 C s 44 -9.961126 2 C px 46 7.792988 2 C pz 140 7.578991 5 C py 15 -6.170748 1 C px 141 4.689811 5 C pz 139 -4.112493 5 C px Vector 62 Occ=0.000000D+00 E= 2.519258D-01 MO Center= -2.4D-01, -2.1D-01, 5.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 27.442398 4 C s 14 -22.714293 1 C s 44 -12.175684 2 C px 46 -10.908529 2 C pz 112 -7.931698 4 C pz 15 -7.545983 1 C px 138 -4.723104 5 C s 110 -3.881381 4 C px 45 -3.335062 2 C py 111 -2.920188 4 C py Vector 63 Occ=0.000000D+00 E= 2.659064D-01 MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -32.731740 3 Cl s 43 30.123538 2 C s 45 14.523571 2 C py 46 -11.832396 2 C pz 44 6.618013 2 C px 82 6.609095 3 Cl py 83 -5.391597 3 Cl pz 10 -4.017843 1 C s 105 -4.017641 4 C s 134 -4.014991 5 C s Vector 64 Occ=0.000000D+00 E= 2.821087D-01 MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 47.224471 2 C s 14 -23.647587 1 C s 109 -23.626194 4 C s 138 -23.634467 5 C s 80 7.609285 3 Cl s 39 6.859424 2 C s 10 -5.165259 1 C s 105 -5.163365 4 C s 134 -5.165226 5 C s 140 -4.786945 5 C py Vector 65 Occ=0.000000D+00 E= 3.146472D-01 MO Center= -5.0D-01, -7.9D-01, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -21.335128 5 C s 14 20.736456 1 C s 134 -4.644996 5 C s 44 -4.556181 2 C px 10 4.516749 1 C s 226 4.423217 13 H s 166 -4.298667 7 H s 236 4.253851 14 H s 216 4.193687 12 H s 156 -4.138571 6 H s Vector 66 Occ=0.000000D+00 E= 3.146511D-01 MO Center= 1.3D-02, -2.7D-01, 9.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 24.293766 4 C s 14 -12.657544 1 C s 138 -11.621349 5 C s 105 5.288457 4 C s 206 -5.035088 11 H s 186 -4.808772 9 H s 196 -4.811210 10 H s 46 4.366646 2 C pz 141 -3.754755 5 C pz 17 -3.719250 1 C pz Vector 67 Occ=0.000000D+00 E= 3.872461D-01 MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 61.717405 2 C s 80 -27.055086 3 Cl s 82 5.502284 3 Cl py 45 5.314923 2 C py 83 -4.501899 3 Cl pz 46 -4.331892 2 C pz 156 -3.575596 6 H s 176 -3.591083 8 H s 186 -3.576238 9 H s 196 -3.590833 10 H s Vector 68 Occ=0.000000D+00 E= 3.890026D-01 MO Center= -1.5D-01, -2.4D-01, -1.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 4.309835 5 C s 10 -3.878613 1 C s 227 -3.020243 13 H s 167 2.750927 7 H s 140 -2.568139 5 C py 226 -2.558428 13 H s 166 2.381052 7 H s 17 -2.198970 1 C pz 141 2.036658 5 C pz 16 1.696787 1 C py Vector 69 Occ=0.000000D+00 E= 3.890063D-01 MO Center= 5.7D-02, 5.4D-02, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 4.716660 4 C s 207 -3.332962 11 H s 206 -2.866043 11 H s 10 -2.710012 1 C s 111 -2.527677 4 C py 112 2.438406 4 C pz 134 -2.043538 5 C s 16 2.028297 1 C py 167 1.900878 7 H s 101 -1.619226 4 C s Vector 70 Occ=0.000000D+00 E= 4.078270D-01 MO Center= 2.0D-01, -2.7D-01, 3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.808894 1 C s 10 9.798000 1 C s 138 -8.490779 5 C s 44 6.592907 2 C px 134 -6.495052 5 C s 109 -4.319151 4 C s 105 -3.305156 4 C s 6 -2.761293 1 C s 45 -2.640202 2 C py 186 2.560311 9 H s Vector 71 Occ=0.000000D+00 E= 4.078320D-01 MO Center= -4.4D-01, -2.6D-01, 4.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.297529 4 C s 138 -9.889773 5 C s 105 9.407045 4 C s 134 -7.563093 5 C s 46 -5.695964 2 C pz 45 -4.082350 2 C py 101 -2.651017 4 C s 156 2.492088 6 H s 14 -2.409741 1 C s 236 2.347091 14 H s Vector 72 Occ=0.000000D+00 E= 4.141973D-01 MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.505855 2 C s 14 -12.819759 1 C s 109 -12.818390 4 C s 138 -12.818242 5 C s 80 11.255116 3 Cl s 45 -9.258378 2 C py 46 7.552613 2 C pz 39 -6.403925 2 C s 44 -4.224023 2 C px 64 4.106987 3 Cl s Vector 73 Occ=0.000000D+00 E= 4.375757D-01 MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.999352 2 C s 80 -15.346795 3 Cl s 39 -11.661449 2 C s 14 -4.578664 1 C s 109 -4.577039 4 C s 138 -4.582203 5 C s 10 3.362387 1 C s 105 3.360832 4 C s 134 3.360471 5 C s 35 3.188104 2 C s Vector 74 Occ=0.000000D+00 E= 4.621057D-01 MO Center= 3.0D-01, 7.0D-01, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.858373 4 C s 14 -5.664739 1 C s 138 -3.203947 5 C s 46 -2.970249 2 C pz 105 -2.732736 4 C s 42 2.550802 2 C pz 44 -2.406530 2 C px 40 2.066678 2 C px 187 -1.756962 9 H s 10 1.737385 1 C s Vector 75 Occ=0.000000D+00 E= 4.621090D-01 MO Center= 2.1D-01, 4.2D-01, -6.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.371820 5 C s 14 -6.972860 1 C s 44 -2.960707 2 C px 134 -2.590421 5 C s 40 2.542451 2 C px 45 2.420291 2 C py 10 2.135884 1 C s 41 -2.080612 2 C py 217 -1.709020 12 H s 237 -1.549081 14 H s Vector 76 Occ=0.000000D+00 E= 4.681463D-01 MO Center= -5.3D-03, -1.2D-02, 9.3D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.327914 2 C s 39 11.505465 2 C s 14 -10.135691 1 C s 109 -10.163313 4 C s 138 -10.148794 5 C s 10 -9.235301 1 C s 105 -9.232324 4 C s 134 -9.226357 5 C s 80 -8.788843 3 Cl s 6 2.877740 1 C s Vector 77 Occ=0.000000D+00 E= 4.774303D-01 MO Center= 7.2D-02, 1.1D-01, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 25.945179 4 C s 14 -17.287658 1 C s 46 -9.543141 2 C pz 138 -8.675566 5 C s 44 -8.128065 2 C px 112 -4.275224 4 C pz 45 -4.076677 2 C py 105 3.286997 4 C s 15 -3.003426 1 C px 10 -2.195977 1 C s Vector 78 Occ=0.000000D+00 E= 4.774386D-01 MO Center= 1.1D-01, 2.9D-01, -4.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 24.959246 5 C s 14 -19.986398 1 C s 44 -9.401430 2 C px 45 8.024369 2 C py 109 -4.971578 4 C s 46 4.581102 2 C pz 140 3.937925 5 C py 15 -3.472070 1 C px 134 3.169342 5 C s 10 -2.533443 1 C s Vector 79 Occ=0.000000D+00 E= 5.172555D-01 MO Center= -7.2D-02, 4.3D-03, -1.6D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -11.174165 5 C s 109 11.000189 4 C s 46 -5.428641 2 C pz 45 -4.466772 2 C py 141 -3.771311 5 C pz 112 -3.206007 4 C pz 111 -3.179622 4 C py 187 2.640518 9 H s 217 -2.608522 12 H s 140 -2.535717 5 C py Vector 80 Occ=0.000000D+00 E= 5.172599D-01 MO Center= 5.9D-02, -3.3D-02, 2.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.801705 1 C s 44 6.626541 2 C px 109 -6.547386 4 C s 138 -6.251776 5 C s 15 4.531228 1 C px 110 3.221796 4 C px 139 3.180300 5 C px 197 -2.871078 10 H s 237 -2.859014 14 H s 16 -2.021093 1 C py Vector 81 Occ=0.000000D+00 E= 5.216997D-01 MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -8.468041 2 C s 10 7.973227 1 C s 105 7.970991 4 C s 134 7.969864 5 C s 64 4.925300 3 Cl s 80 -3.256847 3 Cl s 39 -2.868973 2 C s 14 2.849808 1 C s 109 2.851824 4 C s 138 2.852119 5 C s Vector 82 Occ=0.000000D+00 E= 5.248734D-01 MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 4.007428 4 C px 139 -4.012800 5 C px 17 3.804568 1 C pz 16 3.106108 1 C py 141 -2.797935 5 C pz 157 -2.785216 6 H s 177 2.781574 8 H s 187 2.780905 9 H s 197 -2.780401 10 H s 217 -2.782937 12 H s Vector 83 Occ=0.000000D+00 E= 5.584189D-01 MO Center= -2.5D-02, -4.8D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 16.313840 5 C s 109 -10.648400 4 C s 14 -5.674956 1 C s 45 5.141628 2 C py 46 4.945772 2 C pz 134 -3.857236 5 C s 186 -2.609354 9 H s 105 2.513367 4 C s 156 -2.490774 6 H s 44 -2.434363 2 C px Vector 84 Occ=0.000000D+00 E= 5.584246D-01 MO Center= -3.0D-01, -2.4D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.559534 1 C s 109 -12.687788 4 C s 44 6.674715 2 C px 10 -3.681999 1 C s 46 3.489006 2 C pz 105 2.994574 4 C s 138 -2.881242 5 C s 196 -2.552422 10 H s 236 -2.313464 14 H s 15 2.290663 1 C px Vector 85 Occ=0.000000D+00 E= 5.611247D-01 MO Center= -1.4D-01, -6.8D-01, 1.3D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -4.837451 11 H s 109 4.591311 4 C s 107 2.430873 4 C py 167 2.437479 7 H s 227 2.401874 13 H s 14 -2.317815 1 C s 111 -2.300658 4 C py 138 -2.278845 5 C s 206 2.269990 11 H s 105 -2.074770 4 C s Vector 86 Occ=0.000000D+00 E= 5.611274D-01 MO Center= -7.3D-01, -1.2D+00, 2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 -4.179100 7 H s 227 4.199785 13 H s 14 3.956106 1 C s 138 -3.973130 5 C s 137 2.027132 5 C pz 13 -2.003540 1 C pz 141 -1.981843 5 C pz 166 1.963116 7 H s 226 -1.972756 13 H s 177 1.945557 8 H s Vector 87 Occ=0.000000D+00 E= 5.621799D-01 MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.128987 6 H s 177 -3.139378 8 H s 187 -3.130302 9 H s 197 3.132401 10 H s 217 3.138766 12 H s 237 -3.130615 14 H s 106 2.301395 4 C px 135 -2.301034 5 C px 13 2.189516 1 C pz 110 -1.845480 4 C px Vector 88 Occ=0.000000D+00 E= 5.755538D-01 MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.155502 2 C s 39 15.880599 2 C s 14 -9.974167 1 C s 109 -9.951032 4 C s 138 -9.956385 5 C s 10 -7.905121 1 C s 105 -7.907410 4 C s 134 -7.907915 5 C s 136 -3.327702 5 C py 108 3.225087 4 C pz Vector 89 Occ=0.000000D+00 E= 5.871121D-01 MO Center= -4.2D-01, -6.1D-01, -1.7D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.983581 1 C s 138 -9.804692 5 C s 10 5.378427 1 C s 134 -5.283833 5 C s 44 4.194279 2 C px 15 3.964870 1 C px 45 -2.715094 2 C py 140 -2.614180 5 C py 166 -2.621967 7 H s 226 2.576349 13 H s Vector 90 Occ=0.000000D+00 E= 5.871168D-01 MO Center= 3.1D-02, -2.5D-01, 7.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.425405 4 C s 105 6.152792 4 C s 138 -5.864587 5 C s 14 -5.564855 1 C s 46 -3.971266 2 C pz 112 -3.613555 4 C pz 134 -3.158697 5 C s 10 -2.997307 1 C s 206 -3.001577 11 H s 110 -2.458990 4 C px Vector 91 Occ=0.000000D+00 E= 5.973570D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.382178 2 C s 80 -19.339748 3 Cl s 39 7.361768 2 C s 45 6.380691 2 C py 46 -5.199527 2 C pz 82 3.550355 3 Cl py 44 2.910100 2 C px 83 -2.895616 3 Cl pz 137 -2.234751 5 C pz 107 2.087814 4 C py Vector 92 Occ=0.000000D+00 E= 6.030690D-01 MO Center= -9.2D-02, -1.3D-01, 3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 3.245879 5 C s 10 -2.519902 1 C s 44 2.331526 2 C px 138 2.316467 5 C s 156 2.235662 6 H s 45 -2.058335 2 C py 186 1.983063 9 H s 236 -1.919328 14 H s 14 -1.792503 1 C s 226 -1.671006 13 H s Vector 93 Occ=0.000000D+00 E= 6.030783D-01 MO Center= -1.3D-01, -3.5D-01, 4.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.330237 4 C s 46 2.395373 2 C pz 109 2.372825 4 C s 10 -2.287932 1 C s 176 2.254549 8 H s 44 2.112830 2 C px 216 2.079816 12 H s 196 -1.793272 10 H s 206 -1.715933 11 H s 112 1.637317 4 C pz Vector 94 Occ=0.000000D+00 E= 6.465654D-01 MO Center= -6.3D-01, -2.1D-01, 3.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.571983 1 C s 10 13.689998 1 C s 109 -13.434952 4 C s 105 -8.517608 4 C s 138 -8.158045 5 C s 166 -5.497399 7 H s 134 -5.168375 5 C s 156 -4.883555 6 H s 176 -4.612820 8 H s 15 3.877026 1 C px Vector 95 Occ=0.000000D+00 E= 6.465693D-01 MO Center= 2.5D-01, -6.2D-01, 3.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 20.207628 5 C s 109 -17.171794 4 C s 134 12.822255 5 C s 105 -10.888630 4 C s 226 -5.152013 13 H s 236 -4.811002 14 H s 196 4.374946 10 H s 206 4.371179 11 H s 216 -4.084305 12 H s 130 -3.211242 5 C s Vector 96 Occ=0.000000D+00 E= 6.594424D-01 MO Center= 3.2D-02, 7.2D-02, -5.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 44.806238 2 C s 64 -11.129737 3 Cl s 14 -10.242531 1 C s 109 -10.236516 4 C s 138 -10.253991 5 C s 39 5.164627 2 C s 45 -4.194439 2 C py 63 3.963217 3 Cl s 166 -3.555546 7 H s 206 -3.555212 11 H s Vector 97 Occ=0.000000D+00 E= 6.814855D-01 MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 62.471458 2 C s 39 -34.184263 2 C s 14 -17.260911 1 C s 109 -17.251313 4 C s 138 -17.253653 5 C s 80 -13.802118 3 Cl s 35 9.449634 2 C s 10 6.369979 1 C s 105 6.380040 4 C s 134 6.376368 5 C s Vector 98 Occ=0.000000D+00 E= 7.169855D-01 MO Center= -2.8D-01, -5.3D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.599817 4 C s 10 -1.940978 1 C s 107 -1.842474 4 C py 13 -1.558035 1 C pz 106 -1.543519 4 C px 207 1.334390 11 H s 46 -1.226334 2 C pz 44 -1.220113 2 C px 205 -1.147932 11 H s 137 -1.007422 5 C pz Vector 99 Occ=0.000000D+00 E= 7.169949D-01 MO Center= -2.7D-01, -6.8D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.622440 5 C s 10 -1.882213 1 C s 137 1.841383 5 C pz 12 1.679477 1 C py 135 -1.526554 5 C px 227 1.347310 13 H s 44 -1.172162 2 C px 225 -1.156311 13 H s 45 1.142639 2 C py 107 1.050646 4 C py Vector 100 Occ=0.000000D+00 E= 7.200304D-01 MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.379886 2 C s 80 -23.140618 3 Cl s 39 6.532920 2 C s 45 5.686796 2 C py 14 5.184554 1 C s 109 5.188894 4 C s 138 5.185630 5 C s 46 -4.643768 2 C pz 156 -4.468472 6 H s 176 -4.469885 8 H s Vector 101 Occ=0.000000D+00 E= 7.916681D-01 MO Center= -4.0D-02, -5.8D-01, 9.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -14.877369 5 C s 134 13.769082 5 C s 14 8.119625 1 C s 10 -7.513953 1 C s 109 6.759640 4 C s 105 -6.255539 4 C s 41 3.863786 2 C py 130 -3.785355 5 C s 136 3.727555 5 C py 42 3.081828 2 C pz Vector 102 Occ=0.000000D+00 E= 7.916821D-01 MO Center= -2.9D-01, -1.4D-01, 4.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 13.273211 4 C s 14 -12.491439 1 C s 105 -12.287696 4 C s 10 11.560507 1 C s 40 4.554274 2 C px 11 3.496060 1 C px 42 3.451134 2 C pz 108 3.462025 4 C pz 101 3.377713 4 C s 15 -3.293533 1 C px Vector 103 Occ=0.000000D+00 E= 7.977107D-01 MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.611240 4 C px 135 -1.613622 5 C px 13 1.529164 1 C pz 12 1.247325 1 C py 137 -1.122300 5 C pz 107 -1.064305 4 C py 155 -0.851505 6 H s 175 0.852447 8 H s 185 0.849965 9 H s 195 -0.849359 10 H s Vector 104 Occ=0.000000D+00 E= 8.480240D-01 MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 9.502082 3 Cl s 39 -5.791072 2 C s 43 3.746577 2 C s 63 -3.736088 3 Cl s 90 -2.156924 3 Cl dxx 78 -1.967947 3 Cl py 45 -1.906851 2 C py 95 -1.891891 3 Cl dzz 93 -1.697436 3 Cl dyy 35 1.677021 2 C s Vector 105 Occ=0.000000D+00 E= 8.660938D-01 MO Center= -3.5D-01, -5.5D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.180091 4 C s 101 -1.675961 4 C s 134 -1.642341 5 C s 10 -1.538828 1 C s 46 -1.289423 2 C pz 119 -1.027625 4 C dxx 122 -0.971319 4 C dyy 130 0.865455 5 C s 124 -0.828785 4 C dzz 6 0.810474 1 C s Vector 106 Occ=0.000000D+00 E= 8.661113D-01 MO Center= -3.9D-02, -3.0D-01, 5.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.785442 1 C s 134 -2.723284 5 C s 6 -1.467597 1 C s 130 1.435051 5 C s 44 1.362547 2 C px 153 0.895932 5 C dzz 45 -0.876504 2 C py 29 -0.870200 1 C dzz 148 0.843234 5 C dxx 27 -0.817115 1 C dyy Vector 107 Occ=0.000000D+00 E= 9.394818D-01 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.497981 9 H px 221 -0.498107 12 H px 163 0.489611 6 H pz 243 -0.485708 14 H pz 182 0.476562 8 H py 202 -0.474665 10 H py 211 -0.229935 11 H px 231 0.230127 13 H px 173 -0.218172 7 H pz 172 -0.178177 7 H py Vector 108 Occ=0.000000D+00 E= 9.976597D-01 MO Center= -3.1D-01, -6.2D-01, 5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 5.582706 4 C s 10 -5.017414 1 C s 101 -1.734566 4 C s 6 1.558262 1 C s 122 -1.275744 4 C dyy 40 -1.244166 2 C px 27 1.213465 1 C dyy 108 -1.066716 4 C pz 42 -0.999731 2 C pz 236 0.944415 14 H s Vector 109 Occ=0.000000D+00 E= 9.977021D-01 MO Center= -2.8D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.120308 5 C s 10 -3.549234 1 C s 105 -2.570015 4 C s 130 -1.900787 5 C s 153 -1.259405 5 C dzz 148 -1.162931 5 C dxx 136 1.146477 5 C py 6 1.102404 1 C s 119 1.102093 4 C dxx 29 1.093227 1 C dzz Vector 110 Occ=0.000000D+00 E= 1.020022D+00 MO Center= -3.5D-02, -7.6D-02, 6.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 8.290656 3 Cl s 41 -4.313512 2 C py 42 3.522351 2 C pz 63 -2.571234 3 Cl s 40 -1.960330 2 C px 43 -1.962114 2 C s 78 -1.809403 3 Cl py 39 -1.653564 2 C s 105 -1.653191 4 C s 10 -1.641218 1 C s Vector 111 Occ=0.000000D+00 E= 1.023532D+00 MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.006808 4 C s 40 -5.316364 2 C px 42 -5.032913 2 C pz 10 -4.757303 1 C s 109 4.045253 4 C s 108 -3.509002 4 C pz 14 -3.200514 1 C s 11 -2.710743 1 C px 135 1.705638 5 C px 41 -1.689294 2 C py Vector 112 Occ=0.000000D+00 E= 1.023561D+00 MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.212383 5 C s 41 4.844927 2 C py 40 -4.684280 2 C px 10 -4.189777 1 C s 138 4.181934 5 C s 136 3.468424 5 C py 42 3.323079 2 C pz 14 -2.819917 1 C s 11 -2.387933 1 C px 105 -2.024207 4 C s Vector 113 Occ=0.000000D+00 E= 1.061723D+00 MO Center= -2.9D-01, -6.3D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.964042 4 C s 14 -4.834083 1 C s 46 -4.579379 2 C pz 105 3.623134 4 C s 44 -3.489595 2 C px 138 -3.128618 5 C s 10 -2.199376 1 C s 45 -2.141552 2 C py 13 -2.107226 1 C pz 101 -2.079626 4 C s Vector 114 Occ=0.000000D+00 E= 1.061745D+00 MO Center= -1.0D-01, -2.3D-01, 6.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.390957 5 C s 14 -6.404302 1 C s 44 -4.621853 2 C px 45 3.606636 2 C py 134 3.365330 5 C s 10 -2.916513 1 C s 12 1.923927 1 C py 130 -1.929763 5 C s 46 1.836666 2 C pz 106 -1.815053 4 C px Vector 115 Occ=0.000000D+00 E= 1.106840D+00 MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.826116 4 C px 135 -2.828740 5 C px 13 2.684671 1 C pz 12 2.186633 1 C py 157 2.127789 6 H s 177 -2.128528 8 H s 187 -2.128345 9 H s 197 2.127595 10 H s 217 2.128015 12 H s 237 -2.128391 14 H s Vector 116 Occ=0.000000D+00 E= 1.110233D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.982749 2 C s 10 -3.794024 1 C s 105 -3.794276 4 C s 134 -3.796598 5 C s 43 -3.083098 2 C s 41 2.989686 2 C py 35 -2.625709 2 C s 42 -2.439654 2 C pz 80 2.150949 3 Cl s 64 -1.904199 3 Cl s Vector 117 Occ=0.000000D+00 E= 1.130669D+00 MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.073883 2 C s 39 6.544473 2 C s 10 -6.375767 1 C s 105 -6.377941 4 C s 134 -6.377201 5 C s 45 -6.149284 2 C py 14 -5.864405 1 C s 109 -5.862528 4 C s 138 -5.864922 5 C s 80 5.404615 3 Cl s Vector 118 Occ=0.000000D+00 E= 1.188034D+00 MO Center= -6.1D-02, -4.8D-01, 4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 10.527980 4 C s 134 -8.648367 5 C s 109 5.819231 4 C s 138 -4.780541 5 C s 46 -3.975642 2 C pz 101 -3.897802 4 C s 130 3.201930 5 C s 119 -2.956108 4 C dxx 45 -2.883822 2 C py 148 2.744159 5 C dxx Vector 119 Occ=0.000000D+00 E= 1.188039D+00 MO Center= -3.7D-01, -4.7D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.073560 1 C s 134 -7.160545 5 C s 14 6.120823 1 C s 44 4.623077 2 C px 6 -4.099638 1 C s 138 -3.958606 5 C s 105 -3.905785 4 C s 29 -3.058603 1 C dzz 27 -2.745222 1 C dyy 130 2.651675 5 C s Vector 120 Occ=0.000000D+00 E= 1.197817D+00 MO Center= 3.0D-01, -7.2D-01, 4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.686661 5 C s 134 2.623790 5 C s 109 -2.319792 4 C s 105 -2.268020 4 C s 225 2.130507 13 H s 137 -2.019886 5 C pz 227 -2.024850 13 H s 107 -1.926961 4 C py 205 -1.838473 11 H s 207 1.747329 11 H s Vector 121 Occ=0.000000D+00 E= 1.197826D+00 MO Center= -7.5D-01, -2.5D-01, 3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.891175 1 C s 10 2.826278 1 C s 12 2.481659 1 C py 165 2.291498 7 H s 167 -2.177771 7 H s 13 -1.957482 1 C pz 109 -1.763210 4 C s 107 -1.751609 4 C py 44 1.721000 2 C px 105 -1.721240 4 C s Vector 122 Occ=0.000000D+00 E= 1.239863D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -2.165347 5 C s 106 2.076925 4 C px 138 2.003498 5 C s 10 1.800199 1 C s 130 1.715326 5 C s 14 -1.671704 1 C s 40 -1.616537 2 C px 107 -1.534318 4 C py 12 -1.514609 1 C py 151 1.510211 5 C dyy Vector 123 Occ=0.000000D+00 E= 1.239875D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.293812 4 C s 109 -2.119151 4 C s 13 -1.908465 1 C pz 135 -1.854236 5 C px 101 -1.816035 4 C s 124 -1.675102 4 C dzz 137 -1.683472 5 C pz 42 1.621476 2 C pz 10 -1.463434 1 C s 14 1.346024 1 C s Vector 124 Occ=0.000000D+00 E= 1.252693D+00 MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.755175 2 C s 64 -8.279366 3 Cl s 39 8.227134 2 C s 80 -6.515805 3 Cl s 10 -5.620323 1 C s 105 -5.616209 4 C s 134 -5.615764 5 C s 14 -5.250436 1 C s 109 -5.247437 4 C s 138 -5.252882 5 C s Vector 125 Occ=0.000000D+00 E= 1.277100D+00 MO Center= -2.6D-01, -5.0D-01, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.732505 4 C s 10 -5.911375 1 C s 40 -3.459963 2 C px 42 -3.424987 2 C pz 108 -3.063035 4 C pz 11 -2.613009 1 C px 44 1.948176 2 C px 46 1.928016 2 C pz 134 -1.819348 5 C s 149 1.627005 5 C dxy Vector 126 Occ=0.000000D+00 E= 1.277107D+00 MO Center= -2.5D-01, -6.3D-01, 3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.881084 5 C s 10 -5.516728 1 C s 40 -3.227134 2 C px 41 3.202383 2 C py 136 2.905732 5 C py 11 -2.437757 1 C px 105 -2.362456 4 C s 42 2.122341 2 C pz 44 1.814600 2 C px 45 -1.802234 2 C py Vector 127 Occ=0.000000D+00 E= 1.283337D+00 MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 42.250692 2 C s 80 -12.384803 3 Cl s 14 -8.753519 1 C s 109 -8.756653 4 C s 138 -8.754385 5 C s 10 -8.596577 1 C s 105 -8.601251 4 C s 134 -8.598252 5 C s 39 8.480537 2 C s 41 -2.907361 2 C py Vector 128 Occ=0.000000D+00 E= 1.313507D+00 MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.641340 2 C s 14 -9.184121 1 C s 109 -9.189273 4 C s 138 -9.184348 5 C s 35 3.486985 2 C s 108 2.812229 4 C pz 136 -2.817736 5 C py 11 -2.730697 1 C px 53 2.234161 2 C dxx 80 -2.137149 3 Cl s Vector 129 Occ=0.000000D+00 E= 1.326582D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -1.985907 6 H s 176 1.987497 8 H s 186 1.987534 9 H s 196 -1.987344 10 H s 216 -1.987359 12 H s 236 1.986135 14 H s 106 1.927554 4 C px 135 -1.923669 5 C px 13 1.829825 1 C pz 12 1.488363 1 C py Vector 130 Occ=0.000000D+00 E= 1.332063D+00 MO Center= -2.3D-01, -8.7D-01, -3.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.333093 5 C s 134 2.979312 5 C s 14 -2.448042 1 C s 10 -2.184717 1 C s 226 -2.079466 13 H s 137 1.747475 5 C pz 166 1.523455 7 H s 12 1.428924 1 C py 150 1.400392 5 C dxz 135 -1.334665 5 C px Vector 131 Occ=0.000000D+00 E= 1.332087D+00 MO Center= -2.3D-01, -1.4D-01, 8.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.339371 4 C s 105 2.977672 4 C s 14 -2.434938 1 C s 10 -2.176423 1 C s 206 -2.079702 11 H s 107 -1.796370 4 C py 166 1.520739 7 H s 120 -1.466708 4 C dxy 28 -1.333537 1 C dyz 54 1.329467 2 C dxy Vector 132 Occ=0.000000D+00 E= 1.348193D+00 MO Center= -2.7D-01, -5.9D-01, 4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 12.173038 5 C s 14 -9.753023 1 C s 134 6.954092 5 C s 10 -5.571019 1 C s 44 -3.163398 2 C px 45 2.696150 2 C py 130 -2.691239 5 C s 226 -2.559816 13 H s 11 -2.507109 1 C px 109 -2.415044 4 C s Vector 133 Occ=0.000000D+00 E= 1.348213D+00 MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.654547 4 C s 14 -8.426348 1 C s 105 7.230963 4 C s 10 -4.814150 1 C s 138 -4.240656 5 C s 46 -3.209967 2 C pz 101 -2.798834 4 C s 44 -2.729430 2 C px 206 -2.662636 11 H s 108 -2.552079 4 C pz Vector 134 Occ=0.000000D+00 E= 1.437607D+00 MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.769262 5 C dxy 121 1.642386 4 C dxz 106 1.282322 4 C px 135 -1.280463 5 C px 13 1.217809 1 C pz 26 -1.185063 1 C dxz 152 1.145740 5 C dyz 12 0.992479 1 C py 25 -0.967260 1 C dxy 137 -0.894722 5 C pz Vector 135 Occ=0.000000D+00 E= 1.443666D+00 MO Center= -2.1D-01, -4.9D-01, 7.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.698982 4 C s 14 -2.815693 1 C s 205 2.532114 11 H s 120 -2.426131 4 C dxy 135 -2.241738 5 C px 12 -2.188066 1 C py 46 -2.138099 2 C pz 155 2.122079 6 H s 235 2.105079 14 H s 28 -1.995580 1 C dyz Vector 136 Occ=0.000000D+00 E= 1.443684D+00 MO Center= -3.7D-01, -7.9D-01, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.335180 5 C s 14 -3.799695 1 C s 150 2.357375 5 C dxz 225 2.337981 13 H s 28 -2.199682 1 C dyz 13 2.159139 1 C pz 44 -2.163468 2 C px 106 -2.167946 4 C px 165 -2.047707 7 H s 175 1.981915 8 H s Vector 137 Occ=0.000000D+00 E= 1.461876D+00 MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.891351 4 C s 10 -5.405015 1 C s 101 -5.422035 4 C s 122 -4.266552 4 C dyy 124 -3.791928 4 C dzz 119 -3.576947 4 C dxx 134 -3.492870 5 C s 6 3.295476 1 C s 42 3.292164 2 C pz 27 2.906583 1 C dyy Vector 138 Occ=0.000000D+00 E= 1.461899D+00 MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.257691 5 C s 10 -7.147367 1 C s 130 -5.034690 5 C s 6 4.359101 1 C s 153 -4.206286 5 C dzz 151 -3.542576 5 C dyy 29 3.374833 1 C dzz 40 3.322523 2 C px 24 3.137104 1 C dxx 148 -3.055191 5 C dxx Vector 139 Occ=0.000000D+00 E= 1.519389D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.019702 3 Cl s 165 -2.729793 7 H s 205 -2.728767 11 H s 225 -2.729677 13 H s 39 -2.698204 2 C s 43 2.248213 2 C s 151 1.977144 5 C dyy 41 -1.905174 2 C py 166 -1.892671 7 H s 206 -1.892237 11 H s Vector 140 Occ=0.000000D+00 E= 1.537118D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.048709 2 C s 10 5.018088 1 C s 105 5.021069 4 C s 134 5.017047 5 C s 6 -4.192331 1 C s 101 -4.194218 4 C s 130 -4.192682 5 C s 153 -3.160755 5 C dzz 122 -3.085643 4 C dyy 24 -2.971699 1 C dxx Vector 141 Occ=0.000000D+00 E= 1.567044D+00 MO Center= -2.7D-01, -3.7D-01, 7.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.173724 4 C s 14 -5.242712 1 C s 108 3.075178 4 C pz 123 -2.892560 4 C dyz 205 -2.766982 11 H s 206 -2.429153 11 H s 112 -2.288974 4 C pz 26 2.074255 1 C dxz 121 -2.054676 4 C dxz 165 2.021988 7 H s Vector 142 Occ=0.000000D+00 E= 1.567061D+00 MO Center= -2.7D-01, -8.1D-01, 2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.172626 5 C s 14 -5.262590 1 C s 136 -3.215447 5 C py 225 -2.764478 13 H s 152 -2.494033 5 C dyz 226 -2.427228 13 H s 25 -2.326160 1 C dxy 140 2.117936 5 C py 165 2.027513 7 H s 11 1.982303 1 C px Vector 143 Occ=0.000000D+00 E= 1.574917D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.082929 6 H s 175 -2.082255 8 H s 185 -2.083643 9 H s 195 2.082544 10 H s 215 2.082379 12 H s 235 -2.082455 14 H s 26 1.466092 1 C dxz 119 -1.327710 4 C dxx 148 1.326640 5 C dxx 153 -1.263101 5 C dzz Vector 144 Occ=0.000000D+00 E= 1.596010D+00 MO Center= -6.0D-01, -7.7D-01, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.838794 1 C s 138 -5.468442 5 C s 10 4.805081 1 C s 134 -4.418229 5 C s 55 2.468778 2 C dxz 176 -2.425539 8 H s 26 2.400937 1 C dxz 216 2.291309 12 H s 11 -2.167790 1 C px 215 2.094328 12 H s Vector 145 Occ=0.000000D+00 E= 1.596026D+00 MO Center= 7.8D-02, -3.6D-01, 9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.531895 4 C s 105 5.324039 4 C s 138 -3.620929 5 C s 134 -2.957517 5 C s 14 -2.905619 1 C s 54 2.613474 2 C dxy 196 -2.484220 10 H s 186 -2.425297 9 H s 10 -2.372464 1 C s 25 2.382408 1 C dxy Vector 146 Occ=0.000000D+00 E= 1.598821D+00 MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 35.936189 2 C s 39 -11.422147 2 C s 80 -10.870039 3 Cl s 105 4.886585 4 C s 134 4.903733 5 C s 10 4.857633 1 C s 35 4.825890 2 C s 14 -4.368736 1 C s 53 4.343193 2 C dxx 109 -4.337048 4 C s Vector 147 Occ=0.000000D+00 E= 1.668538D+00 MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.301242 5 C s 14 -5.479739 1 C s 134 4.695897 5 C s 10 -3.522204 1 C s 130 3.276451 5 C s 55 2.996713 2 C dxz 40 -2.633283 2 C px 6 -2.457849 1 C s 225 -2.451250 13 H s 121 2.436821 4 C dxz Vector 148 Occ=0.000000D+00 E= 1.668567D+00 MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.413096 4 C s 14 -5.247622 1 C s 105 4.748020 4 C s 10 -3.388818 1 C s 101 3.325806 4 C s 42 -2.737520 2 C pz 54 -2.719841 2 C dxy 40 -2.533122 2 C px 149 -2.507489 5 C dxy 205 -2.475482 11 H s Vector 149 Occ=0.000000D+00 E= 1.672813D+00 MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.813532 2 C s 43 -5.337868 2 C s 14 5.192352 1 C s 138 5.180410 5 C s 109 5.120337 4 C s 80 -3.817956 3 Cl s 53 -3.578670 2 C dxx 35 -3.396081 2 C s 64 -3.287190 3 Cl s 58 -2.799701 2 C dzz Vector 150 Occ=0.000000D+00 E= 1.713700D+00 MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 31.249686 2 C s 35 -7.623813 2 C s 56 -6.038588 2 C dyy 58 -5.531577 2 C dzz 105 -5.175839 4 C s 134 -5.052413 5 C s 10 -5.022944 1 C s 53 -4.878658 2 C dxx 109 3.382502 4 C s 138 3.243798 5 C s Vector 151 Occ=0.000000D+00 E= 1.715067D+00 MO Center= -1.7D-01, -4.3D-01, 9.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -8.631930 4 C s 105 8.098489 4 C s 14 5.114067 1 C s 10 -4.833610 1 C s 101 -4.601958 4 C s 119 -4.056590 4 C dxx 138 3.631084 5 C s 122 -3.510441 4 C dyy 134 -3.439823 5 C s 29 3.188647 1 C dzz Vector 152 Occ=0.000000D+00 E= 1.715113D+00 MO Center= -4.5D-01, -9.1D-01, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -7.932750 5 C s 134 7.461289 5 C s 14 7.085288 1 C s 10 -6.664346 1 C s 130 -4.226547 5 C s 148 -4.051720 5 C dxx 6 3.771658 1 C s 27 3.674933 1 C dyy 155 -2.887147 6 H s 153 -2.855508 5 C dzz Vector 153 Occ=0.000000D+00 E= 1.832901D+00 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 17.304318 3 Cl s 39 -10.722902 2 C s 80 -8.136911 3 Cl s 93 -5.476841 3 Cl dyy 95 -5.404720 3 Cl dzz 90 -5.306100 3 Cl dxx 43 -4.564493 2 C s 14 3.567443 1 C s 109 3.563227 4 C s 138 3.566278 5 C s Vector 154 Occ=0.000000D+00 E= 2.349524D+00 MO Center= 3.7D-01, 9.7D-01, -8.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.728192 1 C s 74 2.018307 3 Cl px 138 -2.023517 5 C s 71 -1.761359 3 Cl px 109 -1.704875 4 C s 44 1.659149 2 C px 77 -1.203554 3 Cl px 40 -0.971099 2 C px 15 0.851852 1 C px 6 -0.728597 1 C s Vector 155 Occ=0.000000D+00 E= 2.349532D+00 MO Center= 5.0D-01, 9.4D-01, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.320630 4 C s 138 -3.136823 5 C s 76 -1.681231 3 Cl pz 73 1.467183 3 Cl pz 46 -1.382420 2 C pz 75 -1.325680 3 Cl py 72 1.156911 3 Cl py 45 -1.089479 2 C py 79 1.002517 3 Cl pz 42 0.808991 2 C pz Vector 156 Occ=0.000000D+00 E= 2.440385D+00 MO Center= 4.0D-01, 8.7D-01, -7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.274429 4 C s 138 -3.715838 5 C s 105 3.219247 4 C s 14 -2.557721 1 C s 134 -1.906985 5 C s 46 -1.896229 2 C pz 10 -1.312636 1 C s 45 -1.129624 2 C py 101 -1.126599 4 C s 86 0.994380 3 Cl dxz Vector 157 Occ=0.000000D+00 E= 2.440393D+00 MO Center= 3.9D-01, 8.7D-01, -7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.767813 1 C s 138 -5.100388 5 C s 10 2.959652 1 C s 134 -2.617140 5 C s 44 2.058484 2 C px 45 -1.176255 2 C py 6 -1.035745 1 C s 40 1.026558 2 C px 11 0.991006 1 C px 130 0.916078 5 C s Vector 158 Occ=0.000000D+00 E= 2.531083D+00 MO Center= 4.2D-01, 9.3D-01, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.639280 2 C s 80 -4.503057 3 Cl s 45 1.970646 2 C py 75 -1.690088 3 Cl py 41 -1.629128 2 C py 46 -1.607236 2 C pz 64 -1.419854 3 Cl s 76 1.378331 3 Cl pz 39 1.350140 2 C s 42 1.330081 2 C pz Vector 159 Occ=0.000000D+00 E= 2.532515D+00 MO Center= 2.5D-01, 4.6D-01, -5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.636689 2 C px 41 -1.477278 2 C py 130 -1.437963 5 C s 235 1.224548 14 H s 86 1.167953 3 Cl dxz 215 1.112215 12 H s 6 1.093916 1 C s 92 -1.024048 3 Cl dxz 155 -1.021857 6 H s 44 0.927989 2 C px Vector 160 Occ=0.000000D+00 E= 2.532524D+00 MO Center= 2.7D-01, 6.7D-01, -3.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.685947 2 C pz 40 1.539392 2 C px 101 -1.461555 4 C s 195 1.232437 10 H s 85 -1.192889 3 Cl dxy 185 1.143158 9 H s 91 1.049318 3 Cl dxy 6 1.028309 1 C s 175 -0.977282 8 H s 46 0.962758 2 C pz Vector 161 Occ=0.000000D+00 E= 2.676392D+00 MO Center= -1.4D-01, -5.8D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 235 -2.268512 14 H s 215 2.130901 12 H s 205 -1.829113 11 H s 105 -1.756858 4 C s 155 -1.741707 6 H s 165 1.518939 7 H s 10 1.458861 1 C s 44 -1.466077 2 C px 46 -1.306248 2 C pz 12 1.198655 1 C py Vector 162 Occ=0.000000D+00 E= 2.676404D+00 MO Center= -2.4D-01, -2.5D-01, 5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.235854 10 H s 175 2.002624 8 H s 185 -1.925850 9 H s 225 1.932445 13 H s 134 1.855650 5 C s 155 -1.455074 6 H s 45 -1.310358 2 C py 13 1.259409 1 C pz 165 -1.234329 7 H s 138 -1.219463 5 C s Vector 163 Occ=0.000000D+00 E= 2.746733D+00 MO Center= 9.0D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.243583 2 C s 64 -4.025124 3 Cl s 80 -3.164420 3 Cl s 43 2.026577 2 C s 41 1.678088 2 C py 94 1.386918 3 Cl dyz 42 -1.368630 2 C pz 57 -1.315846 2 C dyz 75 1.077839 3 Cl py 63 1.011975 3 Cl s Vector 164 Occ=0.000000D+00 E= 2.795235D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.203171 2 C s 64 -7.022997 3 Cl s 39 -3.222105 2 C s 14 -2.826551 1 C s 109 -2.826579 4 C s 138 -2.828092 5 C s 41 1.942233 2 C py 63 1.813599 3 Cl s 165 1.789552 7 H s 205 1.788443 11 H s Vector 165 Occ=0.000000D+00 E= 2.869644D+00 MO Center= -9.5D-02, -4.7D-01, 7.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 5.139086 5 C s 14 -3.294365 1 C s 155 -2.009090 6 H s 235 1.872460 14 H s 109 -1.845968 4 C s 185 -1.728625 9 H s 134 -1.508439 5 C s 215 1.485629 12 H s 12 1.017372 1 C py 10 0.967239 1 C s Vector 166 Occ=0.000000D+00 E= 2.869676D+00 MO Center= -1.8D-01, -1.5D-01, 4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.871711 4 C s 14 -4.033885 1 C s 175 -2.077559 8 H s 195 2.016587 10 H s 215 -1.460744 12 H s 105 -1.431688 4 C s 10 1.185094 1 C s 185 1.164342 9 H s 40 1.031703 2 C px 13 -1.015561 1 C pz Vector 167 Occ=0.000000D+00 E= 2.904906D+00 MO Center= -2.1D-01, -4.7D-01, 4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 -2.200334 10 H s 175 2.187570 8 H s 185 2.187458 9 H s 215 -2.169219 12 H s 155 -2.112488 6 H s 235 2.109760 14 H s 106 2.088002 4 C px 135 -2.020655 5 C px 13 2.000700 1 C pz 110 -1.614776 4 C px Vector 168 Occ=0.000000D+00 E= 2.905710D+00 MO Center= -5.7D-02, -4.7D-01, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.197174 5 C s 225 2.349227 13 H s 134 -1.887819 5 C s 109 -1.723662 4 C s 41 -1.668429 2 C py 14 -1.566716 1 C s 137 -1.451994 5 C pz 42 -1.434003 2 C pz 205 -1.261962 11 H s 227 -1.187813 13 H s Vector 169 Occ=0.000000D+00 E= 2.905734D+00 MO Center= -2.5D-01, -2.0D-01, 3.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.836161 1 C s 109 -2.750553 4 C s 165 2.083221 7 H s 40 -2.040285 2 C px 205 -2.020854 11 H s 10 -1.670454 1 C s 105 1.618559 4 C s 42 -1.364168 2 C pz 107 -1.251338 4 C py 44 1.203140 2 C px Vector 170 Occ=0.000000D+00 E= 2.908476D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.721029 2 C s 138 -4.071530 5 C s 14 -4.036404 1 C s 109 -4.032138 4 C s 225 -2.480589 13 H s 165 -2.453862 7 H s 205 -2.451618 11 H s 64 -2.282358 3 Cl s 134 1.715798 5 C s 10 1.695743 1 C s Vector 171 Occ=0.000000D+00 E= 3.129657D+00 MO Center= -2.6D-01, -6.5D-01, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.751087 1 C s 105 -4.331724 4 C s 14 -3.032944 1 C s 165 -3.032317 7 H s 109 2.765336 4 C s 205 2.764886 11 H s 40 1.883057 2 C px 215 1.826853 12 H s 185 1.741447 9 H s 235 -1.684084 14 H s Vector 172 Occ=0.000000D+00 E= 3.129671D+00 MO Center= -3.1D-01, -5.9D-01, 5.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 5.243846 5 C s 138 -3.349015 5 C s 225 -3.347073 13 H s 105 -2.984137 4 C s 10 -2.258014 1 C s 175 1.976768 8 H s 195 1.960835 10 H s 109 1.906041 4 C s 205 1.906034 11 H s 41 1.508343 2 C py Vector 173 Occ=0.000000D+00 E= 3.183551D+00 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.995702 2 C s 64 2.432616 3 Cl s 80 -1.968981 3 Cl s 155 1.613149 6 H s 175 1.618747 8 H s 185 1.614804 9 H s 195 1.619037 10 H s 215 1.613827 12 H s 235 1.612721 14 H s 10 -1.536487 1 C s Vector 174 Occ=0.000000D+00 E= 3.190780D+00 MO Center= -2.5D-01, -3.7D-01, 6.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.329098 6 H s 235 1.231486 14 H s 123 1.138407 4 C dyz 185 -1.065354 9 H s 105 1.054797 4 C s 109 -0.952526 4 C s 42 -0.927153 2 C pz 205 0.905241 11 H s 25 0.877814 1 C dxy 40 -0.877477 2 C px Vector 175 Occ=0.000000D+00 E= 3.190789D+00 MO Center= -2.6D-01, -7.5D-01, 2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.323499 8 H s 195 1.219305 10 H s 215 -1.082251 12 H s 134 1.055608 5 C s 138 -0.949259 5 C s 152 0.917795 5 C dyz 225 0.903783 13 H s 40 -0.889933 2 C px 26 -0.846563 1 C dxz 41 0.834739 2 C py Vector 176 Occ=0.000000D+00 E= 3.269482D+00 MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.039742 6 H s 175 -1.040561 8 H s 185 -1.040611 9 H s 195 1.040943 10 H s 215 1.040510 12 H s 235 -1.039461 14 H s 153 -0.813869 5 C dzz 119 -0.808349 4 C dxx 148 0.807784 5 C dxx 27 -0.767312 1 C dyy Vector 177 Occ=0.000000D+00 E= 3.354419D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.008517 2 C s 14 -1.872280 1 C s 109 -1.872246 4 C s 138 -1.871449 5 C s 10 -1.787121 1 C s 105 -1.788214 4 C s 134 -1.788170 5 C s 64 1.677351 3 Cl s 35 1.377899 2 C s 155 1.179048 6 H s Vector 178 Occ=0.000000D+00 E= 3.404753D+00 MO Center= -1.5D-01, -1.0D+00, 9.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.287031 5 C s 10 -5.177225 1 C s 105 -3.111175 4 C s 136 3.102776 5 C py 41 2.904539 2 C py 40 -2.580029 2 C px 11 -2.280754 1 C px 42 2.119063 2 C pz 138 1.849121 5 C s 130 -1.833438 5 C s Vector 179 Occ=0.000000D+00 E= 3.404762D+00 MO Center= -4.1D-01, -2.3D-01, 9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.771569 4 C s 10 -6.579327 1 C s 40 -3.277921 2 C px 108 -3.109530 4 C pz 11 -2.900347 1 C px 42 -2.852095 2 C pz 109 1.735440 4 C s 101 -1.724620 4 C s 122 -1.495210 4 C dyy 14 -1.469217 1 C s Vector 180 Occ=0.000000D+00 E= 3.434291D+00 MO Center= -2.4D-01, -7.2D-01, 2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.857367 12 H s 235 2.814898 14 H s 130 -2.473317 5 C s 225 2.384240 13 H s 175 -2.051994 8 H s 155 -1.910732 6 H s 148 -1.768694 5 C dxx 6 1.728020 1 C s 165 -1.665413 7 H s 27 1.429169 1 C dyy Vector 181 Occ=0.000000D+00 E= 3.434336D+00 MO Center= -2.7D-01, -4.0D-01, 6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.808438 9 H s 195 2.750965 10 H s 101 -2.420834 4 C s 205 2.336992 11 H s 155 -2.197120 6 H s 175 -2.064159 8 H s 6 1.855468 1 C s 165 -1.791085 7 H s 119 -1.747396 4 C dxx 29 1.638269 1 C dzz Vector 182 Occ=0.000000D+00 E= 3.488714D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.781810 6 H s 175 -1.781943 8 H s 185 -1.781501 9 H s 195 1.781216 10 H s 215 1.782866 12 H s 235 -1.782189 14 H s 106 -1.456026 4 C px 135 1.458168 5 C px 13 -1.381722 1 C pz 102 -1.346124 4 C px Vector 183 Occ=0.000000D+00 E= 3.511456D+00 MO Center= -3.6D-01, -4.4D-01, 7.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.993520 4 C s 14 -3.386191 1 C s 205 -2.522283 11 H s 165 2.134461 7 H s 13 -1.674677 1 C pz 40 1.541745 2 C px 44 -1.423730 2 C px 206 -1.344456 11 H s 42 1.337144 2 C pz 9 -1.280717 1 C pz Vector 184 Occ=0.000000D+00 E= 3.511500D+00 MO Center= -2.3D-01, -8.5D-01, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.262429 5 C s 225 -2.688466 13 H s 14 -2.662074 1 C s 165 1.679713 7 H s 12 1.661330 1 C py 109 -1.597843 4 C s 136 -1.514703 5 C py 132 -1.454028 5 C py 226 -1.433502 13 H s 41 -1.365717 2 C py Vector 185 Occ=0.000000D+00 E= 3.522497D+00 MO Center= -2.1D-01, -4.5D-01, 3.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.953111 2 C s 43 4.261502 2 C s 109 -2.653158 4 C s 10 -2.633690 1 C s 14 -2.643088 1 C s 105 -2.636365 4 C s 134 -2.633406 5 C s 138 -2.643451 5 C s 41 2.119784 2 C py 42 -1.731461 2 C pz Vector 186 Occ=0.000000D+00 E= 3.549167D+00 MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.098579 4 C s 42 -1.693636 2 C pz 40 -1.433794 2 C px 10 -1.384840 1 C s 155 1.254125 6 H s 185 -1.101217 9 H s 235 1.094540 14 H s 205 -1.032081 11 H s 120 1.024135 4 C dxy 101 1.017134 4 C s Vector 187 Occ=0.000000D+00 E= 3.549188D+00 MO Center= -2.7D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.010581 5 C s 40 -1.666833 2 C px 10 -1.616507 1 C s 41 1.417825 2 C py 175 1.267171 8 H s 215 -1.183686 12 H s 150 -1.002920 5 C dxz 225 -0.991583 13 H s 195 0.985515 10 H s 102 -0.978358 4 C px Vector 188 Occ=0.000000D+00 E= 3.559983D+00 MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.588883 2 C s 39 8.050277 2 C s 80 -4.888180 3 Cl s 10 -3.542588 1 C s 105 -3.537123 4 C s 134 -3.544450 5 C s 14 -2.924792 1 C s 109 -2.922907 4 C s 138 -2.926072 5 C s 11 -2.291641 1 C px Vector 189 Occ=0.000000D+00 E= 3.599916D+00 MO Center= -2.3D-01, -5.3D-01, 2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.102306 4 C s 14 -2.050483 1 C s 205 1.753930 11 H s 135 -1.578767 5 C px 46 -1.489110 2 C pz 101 -1.457285 4 C s 12 -1.392242 1 C py 42 1.386489 2 C pz 8 -1.378864 1 C py 235 1.377513 14 H s Vector 190 Occ=0.000000D+00 E= 3.599948D+00 MO Center= -1.9D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.974247 5 C s 14 -2.398337 1 C s 225 1.681318 13 H s 106 -1.561072 4 C px 44 -1.469676 2 C px 13 1.409976 1 C pz 130 -1.397199 5 C s 9 1.374444 1 C pz 195 1.378869 10 H s 40 1.367902 2 C px Vector 191 Occ=0.000000D+00 E= 3.669609D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.662840 2 C s 43 -2.920868 2 C s 35 -2.194548 2 C s 165 -1.907245 7 H s 205 -1.907178 11 H s 225 -1.907140 13 H s 53 -1.738279 2 C dxx 57 -1.591959 2 C dyz 58 -1.291737 2 C dzz 103 -1.268533 4 C py Vector 192 Occ=0.000000D+00 E= 3.690316D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.400537 1 C dxz 25 1.140222 1 C dxy 102 -1.123270 4 C px 131 1.120281 5 C px 9 -1.066000 1 C pz 121 -1.005997 4 C dxz 123 0.970349 4 C dyz 149 -0.947360 5 C dxy 8 -0.866319 1 C py 152 -0.824609 5 C dyz Vector 193 Occ=0.000000D+00 E= 3.693385D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.997402 2 C s 35 2.860982 2 C s 39 -2.462729 2 C s 53 2.229577 2 C dxx 165 -2.073485 7 H s 205 -2.072394 11 H s 225 -2.075102 13 H s 57 1.942392 2 C dyz 132 -1.951258 5 C py 104 1.836258 4 C pz Vector 194 Occ=0.000000D+00 E= 3.720279D+00 MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.933019 9 H s 195 2.930667 10 H s 105 -2.544404 4 C s 123 -1.955510 4 C dyz 215 -1.695577 12 H s 175 -1.662475 8 H s 119 -1.443148 4 C dxx 26 1.350159 1 C dxz 103 -1.354433 4 C py 152 1.330314 5 C dyz Vector 195 Occ=0.000000D+00 E= 3.720330D+00 MO Center= -2.3D-01, -4.8D-01, 3.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.667815 6 H s 235 -2.650724 14 H s 175 2.427109 8 H s 215 -2.401966 12 H s 10 -2.210676 1 C s 134 2.192419 5 C s 25 1.626163 1 C dxy 28 -1.448223 1 C dyz 148 1.376659 5 C dxx 8 -1.232161 1 C py Vector 196 Occ=0.000000D+00 E= 3.736922D+00 MO Center= -2.1D-01, -4.5D-01, 3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 2.514577 11 H s 54 2.373666 2 C dxy 165 -2.041832 7 H s 101 -1.849786 4 C s 175 -1.696540 8 H s 195 1.540638 10 H s 57 1.513649 2 C dyz 6 1.503123 1 C s 48 -1.402469 2 C dxy 215 -1.395146 12 H s Vector 197 Occ=0.000000D+00 E= 3.736953D+00 MO Center= -2.1D-01, -4.6D-01, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.628195 2 C dxz 225 -2.630190 13 H s 130 1.939803 5 C s 165 1.724809 7 H s 155 1.700411 6 H s 185 1.539091 9 H s 151 1.523395 5 C dyy 49 -1.479578 2 C dxz 26 1.404035 1 C dxz 235 -1.404685 14 H s Vector 198 Occ=0.000000D+00 E= 3.787485D+00 MO Center= -7.6D-02, -7.8D-01, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.574848 2 C dzz 53 -1.547735 2 C dxx 101 -1.552339 4 C s 235 -1.519391 14 H s 215 1.448899 12 H s 6 1.428843 1 C s 27 1.310249 1 C dyy 122 -1.230172 4 C dyy 155 -1.230032 6 H s 55 1.176170 2 C dxz Vector 199 Occ=0.000000D+00 E= 3.787507D+00 MO Center= -3.7D-01, -2.0D-01, 6.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 1.719417 5 C s 195 1.548133 10 H s 56 -1.495369 2 C dyy 175 1.499539 8 H s 55 1.380840 2 C dxz 29 -1.349900 1 C dzz 54 1.355498 2 C dxy 185 -1.128372 9 H s 119 -1.079297 4 C dxx 57 -1.071740 2 C dyz Vector 200 Occ=0.000000D+00 E= 3.844736D+00 MO Center= -5.3D-01, -9.3D-01, 3.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.810900 8 H s 215 1.810426 12 H s 105 1.517697 4 C s 9 1.160259 1 C pz 26 -1.145302 1 C dxz 205 -1.116062 11 H s 153 -1.059710 5 C dzz 133 1.052974 5 C pz 42 1.018978 2 C pz 195 -0.961913 10 H s Vector 201 Occ=0.000000D+00 E= 3.844748D+00 MO Center= -1.8D-01, -6.1D-01, 9.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.601878 6 H s 235 -1.591186 14 H s 185 1.546349 9 H s 195 -1.535448 10 H s 134 1.318985 5 C s 10 -1.310671 1 C s 102 1.222030 4 C px 40 1.069535 2 C px 25 1.042845 1 C dxy 131 1.030744 5 C px Vector 202 Occ=0.000000D+00 E= 3.903901D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.576224 1 C dxz 149 -0.536438 5 C dxy 121 -0.533716 4 C dxz 25 0.470190 1 C dxy 110 -0.446779 4 C px 139 0.446932 5 C px 17 -0.424036 1 C pz 152 -0.407535 5 C dyz 157 0.401977 6 H s 177 -0.401967 8 H s Vector 203 Occ=0.000000D+00 E= 3.983140D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.843011 2 C s 80 3.667381 3 Cl s 45 -2.157935 2 C py 41 -1.936391 2 C py 57 1.785782 2 C dyz 46 1.761602 2 C pz 42 1.579024 2 C pz 10 -1.362184 1 C s 35 -1.365323 2 C s 105 -1.362768 4 C s Vector 204 Occ=0.000000D+00 E= 4.009379D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.808131 4 C px 135 -0.808385 5 C px 26 0.780669 1 C dxz 13 0.766503 1 C pz 25 0.637082 1 C dxy 12 0.625734 1 C py 121 -0.614850 4 C dxz 149 -0.593815 5 C dxy 137 -0.563390 5 C pz 123 0.538539 4 C dyz Vector 205 Occ=0.000000D+00 E= 4.026235D+00 MO Center= -2.4D-01, -5.7D-01, 2.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.100939 4 C s 14 -4.740747 1 C s 138 -2.361991 5 C s 46 -2.127929 2 C pz 105 1.947165 4 C s 44 -1.818742 2 C px 10 -1.301225 1 C s 112 -1.256705 4 C pz 185 -1.035783 9 H s 195 -1.033542 10 H s Vector 206 Occ=0.000000D+00 E= 4.026259D+00 MO Center= -1.9D-01, -3.8D-01, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.837093 5 C s 14 -5.463696 1 C s 44 -2.094595 2 C px 134 1.873723 5 C s 45 1.792585 2 C py 10 -1.496746 1 C s 109 -1.374225 4 C s 15 -1.116690 1 C px 140 1.101807 5 C py 46 1.025835 2 C pz Vector 207 Occ=0.000000D+00 E= 4.038110D+00 MO Center= 1.9D-01, -1.2D+00, 6.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 1.259312 5 C s 105 -0.968137 4 C s 137 0.878878 5 C pz 155 0.701751 6 H s 225 -0.691474 13 H s 135 -0.674987 5 C px 185 0.633852 9 H s 107 0.621904 4 C py 232 -0.600990 13 H py 175 -0.591559 8 H s Vector 208 Occ=0.000000D+00 E= 4.038122D+00 MO Center= -9.7D-01, -5.0D-01, 7.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.284713 1 C s 105 -0.890645 4 C s 12 -0.799328 1 C py 44 0.744267 2 C px 171 -0.717461 7 H px 165 -0.706333 7 H s 235 0.708579 14 H s 107 0.698986 4 C py 54 0.671478 2 C dxy 195 0.656555 10 H s Vector 209 Occ=0.000000D+00 E= 4.106033D+00 MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.836653 2 C s 80 -3.255014 3 Cl s 57 -1.352692 2 C dyz 137 -1.021016 5 C pz 107 0.986719 4 C py 12 0.831589 1 C py 64 0.834122 3 Cl s 51 0.821647 2 C dyz 35 0.800985 2 C s 56 0.795066 2 C dyy Vector 210 Occ=0.000000D+00 E= 4.113949D+00 MO Center= -1.8D-01, -4.9D-01, 5.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.902336 1 C s 138 -1.894502 5 C s 11 -1.444268 1 C px 136 1.415675 5 C py 10 -1.372563 1 C s 134 1.368163 5 C s 40 -1.046647 2 C px 166 -0.823336 7 H s 226 0.819900 13 H s 44 -0.790598 2 C px Vector 211 Occ=0.000000D+00 E= 4.113970D+00 MO Center= -3.3D-01, -6.2D-01, 3.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.193533 4 C s 108 1.632409 4 C pz 105 -1.582155 4 C s 138 -1.101988 5 C s 14 -1.089631 1 C s 42 0.994522 2 C pz 206 -0.949165 11 H s 101 0.874121 4 C s 11 0.829876 1 C px 134 0.796221 5 C s Vector 212 Occ=0.000000D+00 E= 4.164823D+00 MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.086612 4 C px 135 -1.083206 5 C px 13 1.030839 1 C pz 12 0.840407 1 C py 137 -0.754799 5 C pz 107 -0.715613 4 C py 211 -0.578341 11 H px 231 0.576417 13 H px 173 -0.549311 7 H pz 208 0.500490 11 H px Vector 213 Occ=0.000000D+00 E= 4.168641D+00 MO Center= -1.6D-01, -6.7D-01, 6.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.996594 2 C px 14 1.984358 1 C s 10 1.803880 1 C s 138 -1.234637 5 C s 134 -1.123441 5 C s 135 1.057612 5 C px 106 1.006532 4 C px 11 0.808998 1 C px 6 -0.779267 1 C s 28 0.746842 1 C dyz Vector 214 Occ=0.000000D+00 E= 4.168652D+00 MO Center= -4.4D-01, -6.4D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -1.859690 4 C s 46 1.706471 2 C pz 105 -1.690630 4 C s 138 1.577717 5 C s 134 1.434833 5 C s 45 1.259532 2 C py 137 1.069386 5 C pz 107 0.969676 4 C py 55 -0.892297 2 C dxz 13 0.839813 1 C pz Vector 215 Occ=0.000000D+00 E= 4.186450D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.116709 3 Cl s 45 -1.672674 2 C py 80 1.587413 3 Cl s 46 1.362167 2 C pz 57 -0.983777 2 C dyz 28 0.975314 1 C dyz 150 0.932875 5 C dxz 90 -0.921405 3 Cl dxx 120 -0.908812 4 C dxy 95 -0.871766 3 Cl dzz Vector 216 Occ=0.000000D+00 E= 4.198091D+00 MO Center= -3.2D-01, -8.3D-01, 7.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.194717 5 C s 14 -0.962128 1 C s 137 0.911802 5 C pz 55 0.747728 2 C dxz 13 -0.728146 1 C pz 225 -0.662864 13 H s 26 0.657826 1 C dxz 243 -0.587784 14 H pz 12 0.584602 1 C py 240 0.555897 14 H pz Vector 217 Occ=0.000000D+00 E= 4.198117D+00 MO Center= -1.8D-01, -2.8D-01, 8.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.242002 4 C s 107 -1.008971 4 C py 14 -0.821554 1 C s 12 0.748641 1 C py 54 -0.741654 2 C dxy 205 -0.691697 11 H s 25 -0.664695 1 C dxy 202 0.649817 10 H py 199 -0.610986 10 H py 120 -0.521658 4 C dxy Vector 218 Occ=0.000000D+00 E= 4.314825D+00 MO Center= 3.9D-01, -7.0D-01, 8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.878035 4 C s 105 3.552555 4 C s 138 -3.312996 5 C s 134 -3.035702 5 C s 215 1.280769 12 H s 42 1.267034 2 C pz 185 -1.261302 9 H s 206 -1.075781 11 H s 104 1.017646 4 C pz 41 0.942107 2 C py Vector 219 Occ=0.000000D+00 E= 4.314834D+00 MO Center= -9.7D-01, -5.8D-01, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.152692 1 C s 10 3.803823 1 C s 138 -2.564503 5 C s 134 -2.349121 5 C s 109 -1.587797 4 C s 40 -1.487152 2 C px 105 -1.454971 4 C s 7 -1.249231 1 C px 235 1.214363 14 H s 155 -1.159702 6 H s Vector 220 Occ=0.000000D+00 E= 4.393600D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.069377 2 C s 39 6.020094 2 C s 64 -3.647724 3 Cl s 80 -3.240524 3 Cl s 14 -2.624932 1 C s 109 -2.624993 4 C s 138 -2.624771 5 C s 35 -2.045945 2 C s 41 -1.433973 2 C py 42 1.169785 2 C pz Vector 221 Occ=0.000000D+00 E= 4.506387D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -3.909289 3 Cl s 43 3.712412 2 C s 39 2.899316 2 C s 14 1.956727 1 C s 109 1.956895 4 C s 138 1.956481 5 C s 156 -1.106557 6 H s 176 -1.106702 8 H s 186 -1.106634 9 H s 196 -1.106620 10 H s Vector 222 Occ=0.000000D+00 E= 4.619130D+00 MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.160292 3 Cl s 63 6.868574 3 Cl s 43 -4.441734 2 C s 90 -4.331895 3 Cl dxx 93 -4.321710 3 Cl dyy 95 -4.326048 3 Cl dzz 62 -3.759454 3 Cl s 80 -3.726525 3 Cl s 84 -3.208850 3 Cl dxx 87 -3.189051 3 Cl dyy Vector 223 Occ=0.000000D+00 E= 4.757903D+00 MO Center= -7.1D-02, -1.0D+00, 7.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.145893 5 C s 14 -1.813005 1 C s 130 1.449736 5 C s 109 -1.333211 4 C s 132 1.191071 5 C py 151 1.161127 5 C dyy 37 1.033888 2 C py 153 1.009603 5 C dzz 41 0.996168 2 C py 148 0.902591 5 C dxx Vector 224 Occ=0.000000D+00 E= 4.757937D+00 MO Center= -4.7D-01, -1.7D-01, 8.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.862535 4 C s 14 -2.586198 1 C s 101 1.319435 4 C s 36 -1.198928 2 C px 6 -1.191954 1 C s 40 -1.155023 2 C px 104 -1.154688 4 C pz 7 -1.146576 1 C px 124 1.071791 4 C dzz 122 0.988498 4 C dyy Vector 225 Occ=0.000000D+00 E= 5.041995D+00 MO Center= -5.0D-01, -2.9D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.894726 4 C py 117 0.882195 4 C dyz 22 -0.755541 1 C dyz 8 -0.745814 1 C py 205 0.738257 11 H s 165 -0.599425 7 H s 206 -0.591626 11 H s 209 0.538734 11 H py 114 -0.532816 4 C dxy 19 0.519328 1 C dxy Vector 226 Occ=0.000000D+00 E= 5.042041D+00 MO Center= -2.5D-01, -1.4D+00, 8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.841301 5 C pz 225 -0.772520 13 H s 146 -0.744219 5 C dyz 229 -0.625332 13 H py 226 0.618765 13 H s 22 0.602406 1 C dyz 9 -0.598971 1 C pz 138 -0.522396 5 C s 165 0.506568 7 H s 144 -0.499343 5 C dxz Vector 227 Occ=0.000000D+00 E= 5.051601D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.528545 4 C px 131 -0.528349 5 C px 198 0.517309 10 H px 238 -0.517221 14 H px 9 0.501598 1 C pz 180 0.483296 8 H pz 220 -0.481642 12 H pz 20 -0.459927 1 C dxz 113 0.459625 4 C dxx 142 -0.459551 5 C dxx Vector 228 Occ=0.000000D+00 E= 5.151249D+00 MO Center= -8.6D-01, -5.8D-01, -2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.453288 4 C s 138 -1.651384 5 C s 46 -1.150795 2 C pz 55 1.079670 2 C dxz 9 1.069053 1 C pz 155 -1.041231 6 H s 54 0.989923 2 C dxy 235 -0.994032 14 H s 101 -0.941865 4 C s 8 0.820605 1 C py Vector 229 Occ=0.000000D+00 E= 5.151253D+00 MO Center= 4.8D-01, -2.6D-01, 9.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.369496 1 C s 138 -1.879715 5 C s 44 1.281924 2 C px 102 -1.164121 4 C px 185 -1.021180 9 H s 215 -0.943993 12 H s 6 -0.910009 1 C s 57 -0.863858 2 C dyz 131 -0.864036 5 C px 53 0.858150 2 C dxx Vector 230 Occ=0.000000D+00 E= 5.194189D+00 MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.809314 3 Cl s 57 -1.564321 2 C dyz 64 -1.142473 3 Cl s 39 -0.997259 2 C s 165 0.961423 7 H s 205 0.960905 11 H s 225 0.961672 13 H s 28 0.951472 1 C dyz 103 0.933016 4 C py 8 0.896138 1 C py Vector 231 Occ=0.000000D+00 E= 8.817248D+00 MO Center= -6.4D-01, -8.9D-01, -7.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.653646 1 C s 134 -5.539465 5 C s 6 4.480638 1 C s 130 -4.388828 5 C s 21 -2.295386 1 C dyy 23 -2.303772 1 C dzz 18 -2.270149 1 C dxx 147 2.253496 5 C dzz 142 2.241331 5 C dxx 145 2.234250 5 C dyy Vector 232 Occ=0.000000D+00 E= 8.817251D+00 MO Center= 9.5D-02, -3.1D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.461833 4 C s 101 5.120725 4 C s 134 -3.331784 5 C s 10 -3.131781 1 C s 130 -2.639714 5 C s 113 -2.621551 4 C dxx 116 -2.627313 4 C dyy 118 -2.601917 4 C dzz 6 -2.481202 1 C s 119 -2.289578 4 C dxx Vector 233 Occ=0.000000D+00 E= 8.837868D+00 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.448078 2 C s 43 -8.324657 2 C s 35 4.939360 2 C s 56 -3.063670 2 C dyy 58 -3.038004 2 C dzz 53 -3.003031 2 C dxx 50 -2.964309 2 C dyy 52 -2.962621 2 C dzz 10 -2.946740 1 C s 47 -2.960352 2 C dxx Vector 234 Occ=0.000000D+00 E= 8.869997D+00 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.487487 2 C s 39 -5.780873 2 C s 6 -3.813160 1 C s 101 -3.813422 4 C s 130 -3.814211 5 C s 10 -2.944044 1 C s 105 -2.944207 4 C s 134 -2.945385 5 C s 14 -2.608372 1 C s 109 -2.608223 4 C s Vector 235 Occ=0.000000D+00 E= 1.437576D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.356894 3 Cl s 63 4.874341 3 Cl s 61 -3.142826 3 Cl s 43 -2.832791 2 C s 84 -2.642144 3 Cl dxx 87 -2.644142 3 Cl dyy 89 -2.643295 3 Cl dzz 90 -2.115825 3 Cl dxx 93 -2.104024 3 Cl dyy 95 -2.109019 3 Cl dzz Vector 236 Occ=0.000000D+00 E= 2.614669D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.561221 3 Cl px 65 2.543346 3 Cl px 69 -2.064642 3 Cl py 66 -2.050232 3 Cl py 71 -1.842485 3 Cl px 72 1.485259 3 Cl py 70 -1.098532 3 Cl pz 67 -1.090865 3 Cl pz 138 -1.067479 5 C s 74 1.031994 3 Cl px Vector 237 Occ=0.000000D+00 E= 2.614672D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.559433 3 Cl pz 67 2.541571 3 Cl pz 68 2.032943 3 Cl px 65 2.018756 3 Cl px 73 -1.841205 3 Cl pz 71 -1.462458 3 Cl px 69 1.160103 3 Cl py 66 1.152007 3 Cl py 109 -1.135010 4 C s 76 1.031287 3 Cl pz Vector 238 Occ=0.000000D+00 E= 2.742525D+01 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.632255 3 Cl py 69 2.620072 3 Cl py 67 -2.147063 3 Cl pz 70 -2.137126 3 Cl pz 72 -2.085118 3 Cl py 39 2.023122 2 C s 43 -1.721568 2 C s 73 1.700776 3 Cl pz 75 1.613334 3 Cl py 80 1.551562 3 Cl s Vector 239 Occ=0.000000D+00 E= 3.530137D+01 MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.950239 2 C s 43 -8.846478 2 C s 6 3.393591 1 C s 101 3.394580 4 C s 130 3.393040 5 C s 14 3.092705 1 C s 109 3.092717 4 C s 138 3.092723 5 C s 53 -2.839061 2 C dxx 56 -2.823203 2 C dyy Vector 240 Occ=0.000000D+00 E= 3.538102D+01 MO Center= -2.9D-01, -1.1D+00, -8.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.289973 5 C s 10 -5.400523 1 C s 130 4.375988 5 C s 126 -3.574743 5 C s 6 -3.241390 1 C s 2 2.648015 1 C s 148 -2.442092 5 C dxx 151 -2.316324 5 C dyy 153 -2.289588 5 C dzz 147 -2.189954 5 C dzz Vector 241 Occ=0.000000D+00 E= 3.538113D+01 MO Center= -2.6D-01, -1.4D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.327139 4 C s 10 -5.299635 1 C s 101 4.397488 4 C s 97 -3.592485 4 C s 6 -3.181316 1 C s 2 2.598762 1 C s 119 -2.450269 4 C dxx 124 -2.342839 4 C dzz 122 -2.290164 4 C dyy 116 -2.205369 4 C dyy Vector 242 Occ=0.000000D+00 E= 3.578729D+01 MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.962598 2 C s 43 -8.795016 2 C s 10 -4.600189 1 C s 105 -4.599541 4 C s 134 -4.600041 5 C s 31 -3.779881 2 C s 35 3.648670 2 C s 56 -3.100198 2 C dyy 58 -3.038856 2 C dzz 53 -2.955037 2 C dxx Vector 243 Occ=0.000000D+00 E= 2.211506D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.979147 3 Cl s 61 -1.766761 3 Cl s 59 -1.555304 3 Cl s 64 1.209627 3 Cl s 63 1.087317 3 Cl s 62 0.775312 3 Cl s 43 -0.665125 2 C s 84 -0.624941 3 Cl dxx 87 -0.625359 3 Cl dyy 89 -0.625182 3 Cl dzz center of mass -------------- x = 0.06716843 y = 0.14729460 z = -0.12013703 moments of inertia (a.u.) ------------------ 586.509297938596 -51.385434216731 41.900349257360 -51.385434216731 497.316548758809 91.855661044072 41.900349257360 91.855661044072 535.029069163108 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000 1 1 0 0 -0.322172 -0.159682 -0.159682 -0.002808 1 0 1 0 -0.706178 -0.351747 -0.351747 -0.002684 1 0 0 1 0.575979 0.286941 0.286941 0.002098 2 2 0 0 -29.678058 -85.415463 -85.415463 141.152868 2 1 1 0 -0.430163 -11.671823 -11.671823 22.913482 2 1 0 1 0.350825 9.516365 9.516365 -18.681905 2 0 2 0 -30.424728 -105.675346 -105.675346 180.925964 2 0 1 1 0.769163 20.863370 20.863370 -40.957578 2 0 0 2 -30.109013 -97.108531 -97.108531 164.108050 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 243 number of shells: 113 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 689 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000006 0.000002 -0.000009 2 C -0.236205 -0.517682 0.422266 -0.000019 0.000012 0.000023 3 Cl 0.940871 2.062373 -1.682108 0.000008 0.000011 0.000000 4 C 0.783949 0.024235 3.058684 -0.000001 -0.000028 -0.000004 5 C 0.783898 -2.991449 -0.638476 0.000002 -0.000003 -0.000028 6 H -3.810695 1.396208 1.015604 0.000003 0.000001 0.000011 7 H -3.880248 -1.901301 1.550733 0.000004 0.000002 -0.000009 8 H -3.810485 -0.714739 -1.572031 -0.000001 -0.000008 -0.000002 9 H 0.114307 1.840158 3.755337 0.000004 0.000000 -0.000001 10 H 2.840877 0.037782 3.070748 -0.000005 0.000011 0.000001 11 H 0.136837 -1.446847 4.354884 -0.000006 0.000001 0.000010 12 H 0.114067 -3.309146 -2.557230 0.000005 0.000000 0.000016 13 H 0.136721 -4.556540 0.542410 0.000002 0.000020 0.000003 14 H 2.840822 -3.000903 -0.654256 -0.000003 -0.000021 -0.000012 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.47 | ---------------------------------------- | WALL | 0.01 | 0.47 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -618.14751130 -3.5D-06 0.00002 0.00001 0.00009 0.00022 14.1 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 1.52317 -0.00001 2 Stretch 1 6 1.08853 0.00000 3 Stretch 1 7 1.09258 -0.00001 4 Stretch 1 8 1.08853 0.00000 5 Stretch 2 3 1.86872 0.00001 6 Stretch 2 4 1.52317 -0.00000 7 Stretch 2 5 1.52319 0.00001 8 Stretch 4 9 1.08853 0.00000 9 Stretch 4 10 1.08852 -0.00000 10 Stretch 4 11 1.09259 0.00001 11 Stretch 5 12 1.08851 -0.00002 12 Stretch 5 13 1.09257 -0.00001 13 Stretch 5 14 1.08852 -0.00000 14 Bend 1 2 3 106.86542 0.00000 15 Bend 1 2 4 111.94833 0.00000 16 Bend 1 2 5 111.94255 -0.00001 17 Bend 2 1 6 111.16516 -0.00000 18 Bend 2 1 7 109.25123 -0.00000 19 Bend 2 1 8 111.16294 0.00000 20 Bend 2 4 9 111.16340 -0.00000 21 Bend 2 4 10 111.16268 0.00000 22 Bend 2 4 11 109.25632 0.00001 23 Bend 2 5 12 111.16653 0.00000 24 Bend 2 5 13 109.24515 -0.00001 25 Bend 2 5 14 111.17141 0.00002 26 Bend 3 2 4 106.86554 -0.00000 27 Bend 3 2 5 106.86817 0.00000 28 Bend 4 2 5 111.94620 0.00001 29 Bend 6 1 7 108.32411 0.00000 30 Bend 6 1 8 108.52879 0.00000 31 Bend 7 1 8 108.32220 -0.00000 32 Bend 9 4 10 108.52553 -0.00000 33 Bend 9 4 11 108.32094 -0.00000 34 Bend 10 4 11 108.32556 0.00000 35 Bend 12 5 13 108.32244 0.00000 36 Bend 12 5 14 108.52733 -0.00001 37 Bend 13 5 14 108.32129 -0.00000 38 Torsion 1 2 4 9 -56.17632 -0.00000 39 Torsion 1 2 4 10 -177.18829 0.00000 40 Torsion 1 2 4 11 63.31505 -0.00001 41 Torsion 1 2 5 12 56.16542 -0.00000 42 Torsion 1 2 5 13 -63.32258 -0.00000 43 Torsion 1 2 5 14 177.18781 0.00000 44 Torsion 3 2 1 6 -60.50431 -0.00000 45 Torsion 3 2 1 7 -179.99744 -0.00000 46 Torsion 3 2 1 8 60.51318 0.00000 47 Torsion 3 2 4 9 60.50473 -0.00000 48 Torsion 3 2 4 10 -60.50724 0.00000 49 Torsion 3 2 4 11 179.99610 -0.00000 50 Torsion 3 2 5 12 -60.51408 -0.00000 51 Torsion 3 2 5 13 179.99791 -0.00000 52 Torsion 3 2 5 14 60.50830 0.00000 53 Torsion 4 2 1 6 56.17681 -0.00000 54 Torsion 4 2 1 7 -63.31631 -0.00000 55 Torsion 4 2 1 8 177.19430 0.00000 56 Torsion 4 2 5 12 -177.19572 -0.00000 57 Torsion 4 2 5 13 63.31628 -0.00000 58 Torsion 4 2 5 14 -56.17334 0.00000 59 Torsion 5 2 1 6 -177.18548 -0.00000 60 Torsion 5 2 1 7 63.32140 0.00000 61 Torsion 5 2 1 8 -56.16799 0.00000 62 Torsion 5 2 4 9 177.18795 0.00000 63 Torsion 5 2 4 10 56.17598 0.00001 64 Torsion 5 2 4 11 -63.32067 0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -618.14751130 -3.5D-06 0.00002 0.00001 0.00009 0.00022 14.1 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 1.52317 -0.00001 2 Stretch 1 6 1.08853 0.00000 3 Stretch 1 7 1.09258 -0.00001 4 Stretch 1 8 1.08853 0.00000 5 Stretch 2 3 1.86872 0.00001 6 Stretch 2 4 1.52317 -0.00000 7 Stretch 2 5 1.52319 0.00001 8 Stretch 4 9 1.08853 0.00000 9 Stretch 4 10 1.08852 -0.00000 10 Stretch 4 11 1.09259 0.00001 11 Stretch 5 12 1.08851 -0.00002 12 Stretch 5 13 1.09257 -0.00001 13 Stretch 5 14 1.08852 -0.00000 14 Bend 1 2 3 106.86542 0.00000 15 Bend 1 2 4 111.94833 0.00000 16 Bend 1 2 5 111.94255 -0.00001 17 Bend 2 1 6 111.16516 -0.00000 18 Bend 2 1 7 109.25123 -0.00000 19 Bend 2 1 8 111.16294 0.00000 20 Bend 2 4 9 111.16340 -0.00000 21 Bend 2 4 10 111.16268 0.00000 22 Bend 2 4 11 109.25632 0.00001 23 Bend 2 5 12 111.16653 0.00000 24 Bend 2 5 13 109.24515 -0.00001 25 Bend 2 5 14 111.17141 0.00002 26 Bend 3 2 4 106.86554 -0.00000 27 Bend 3 2 5 106.86817 0.00000 28 Bend 4 2 5 111.94620 0.00001 29 Bend 6 1 7 108.32411 0.00000 30 Bend 6 1 8 108.52879 0.00000 31 Bend 7 1 8 108.32220 -0.00000 32 Bend 9 4 10 108.52553 -0.00000 33 Bend 9 4 11 108.32094 -0.00000 34 Bend 10 4 11 108.32556 0.00000 35 Bend 12 5 13 108.32244 0.00000 36 Bend 12 5 14 108.52733 -0.00001 37 Bend 13 5 14 108.32129 -0.00000 38 Torsion 1 2 4 9 -56.17632 -0.00000 39 Torsion 1 2 4 10 -177.18829 0.00000 40 Torsion 1 2 4 11 63.31505 -0.00001 41 Torsion 1 2 5 12 56.16542 -0.00000 42 Torsion 1 2 5 13 -63.32258 -0.00000 43 Torsion 1 2 5 14 177.18781 0.00000 44 Torsion 3 2 1 6 -60.50431 -0.00000 45 Torsion 3 2 1 7 -179.99744 -0.00000 46 Torsion 3 2 1 8 60.51318 0.00000 47 Torsion 3 2 4 9 60.50473 -0.00000 48 Torsion 3 2 4 10 -60.50724 0.00000 49 Torsion 3 2 4 11 179.99610 -0.00000 50 Torsion 3 2 5 12 -60.51408 -0.00000 51 Torsion 3 2 5 13 179.99791 -0.00000 52 Torsion 3 2 5 14 60.50830 0.00000 53 Torsion 4 2 1 6 56.17681 -0.00000 54 Torsion 4 2 1 7 -63.31631 -0.00000 55 Torsion 4 2 1 8 177.19430 0.00000 56 Torsion 4 2 5 12 -177.19572 -0.00000 57 Torsion 4 2 5 13 63.31628 -0.00000 58 Torsion 4 2 5 14 -56.17334 0.00000 59 Torsion 5 2 1 6 -177.18548 -0.00000 60 Torsion 5 2 1 7 63.32140 0.00000 61 Torsion 5 2 1 8 -56.16799 0.00000 62 Torsion 5 2 4 9 177.18795 0.00000 63 Torsion 5 2 4 10 56.17598 0.00001 64 Torsion 5 2 4 11 -63.32067 0.00000 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 -1.64659421 -0.22034166 0.17964614 2 C 6.0000 -0.12499423 -0.27394580 0.22345370 3 Cl 17.0000 0.49788755 1.09136081 -0.89013323 4 C 6.0000 0.41484806 0.01282456 1.61858572 5 C 6.0000 0.41482096 -1.58300699 -0.33786693 6 H 1.0000 -2.01653310 0.73884152 0.53743455 7 H 1.0000 -2.05333897 -1.00612536 0.82061287 8 H 1.0000 -2.01642181 -0.37822341 -0.83188322 9 H 1.0000 0.06048884 0.97376980 1.98723864 10 H 1.0000 1.50332728 0.01999340 1.62496978 11 H 1.0000 0.07241090 -0.76563853 2.30450554 12 H 1.0000 0.06036175 -1.75112497 -1.35322817 13 H 1.0000 0.07234949 -2.41121728 0.28703077 14 H 1.0000 1.50329812 -1.58800976 -0.34621745 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 239.7613418890 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0028075765 -0.0026837265 0.0020980923 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 1.52317 -0.00001 2 Stretch 1 6 1.08853 -0.00003 3 Stretch 1 7 1.09258 -0.00002 4 Stretch 1 8 1.08853 -0.00001 5 Stretch 2 3 1.86872 -0.00009 6 Stretch 2 4 1.52317 -0.00004 7 Stretch 2 5 1.52319 -0.00001 8 Stretch 4 9 1.08853 -0.00001 9 Stretch 4 10 1.08852 -0.00002 10 Stretch 4 11 1.09259 -0.00001 11 Stretch 5 12 1.08851 -0.00003 12 Stretch 5 13 1.09257 -0.00002 13 Stretch 5 14 1.08852 -0.00002 14 Bend 1 2 3 106.86542 -0.00465 15 Bend 1 2 4 111.94833 -0.00059 16 Bend 1 2 5 111.94255 0.00314 17 Bend 2 1 6 111.16516 -0.00327 18 Bend 2 1 7 109.25123 -0.00640 19 Bend 2 1 8 111.16294 0.00305 20 Bend 2 4 9 111.16340 -0.00110 21 Bend 2 4 10 111.16268 -0.00478 22 Bend 2 4 11 109.25632 0.00029 23 Bend 2 5 12 111.16653 0.00306 24 Bend 2 5 13 109.24515 -0.00689 25 Bend 2 5 14 111.17141 0.00143 26 Bend 3 2 4 106.86554 0.00064 27 Bend 3 2 5 106.86817 -0.00084 28 Bend 4 2 5 111.94620 0.00180 29 Bend 6 1 7 108.32411 0.00466 30 Bend 6 1 8 108.52879 0.00062 31 Bend 7 1 8 108.32220 0.00157 32 Bend 9 4 10 108.52553 0.00358 33 Bend 9 4 11 108.32094 -0.00099 34 Bend 10 4 11 108.32556 0.00321 35 Bend 12 5 13 108.32244 0.00250 36 Bend 12 5 14 108.52733 -0.00218 37 Bend 13 5 14 108.32129 0.00216 38 Torsion 1 2 4 9 -56.17632 0.00438 39 Torsion 1 2 4 10 -177.18829 0.00385 40 Torsion 1 2 4 11 63.31505 0.00265 41 Torsion 1 2 5 12 56.16542 -0.00308 42 Torsion 1 2 5 13 -63.32258 -0.00364 43 Torsion 1 2 5 14 177.18781 -0.00277 44 Torsion 3 2 1 6 -60.50431 0.00024 45 Torsion 3 2 1 7 -179.99744 0.00061 46 Torsion 3 2 1 8 60.51318 0.00088 47 Torsion 3 2 4 9 60.50473 -0.00116 48 Torsion 3 2 4 10 -60.50724 -0.00169 49 Torsion 3 2 4 11 179.99610 -0.00289 50 Torsion 3 2 5 12 -60.51408 0.00134 51 Torsion 3 2 5 13 179.99791 0.00077 52 Torsion 3 2 5 14 60.50830 0.00164 53 Torsion 4 2 1 6 56.17681 -0.00211 54 Torsion 4 2 1 7 -63.31631 -0.00174 55 Torsion 4 2 1 8 177.19430 -0.00147 56 Torsion 4 2 5 12 -177.19572 0.00010 57 Torsion 4 2 5 13 63.31628 -0.00047 58 Torsion 4 2 5 14 -56.17334 0.00040 59 Torsion 5 2 1 6 -177.18548 0.00236 60 Torsion 5 2 1 7 63.32140 0.00273 61 Torsion 5 2 1 8 -56.16799 0.00300 62 Torsion 5 2 4 9 177.18795 -0.00081 63 Torsion 5 2 4 10 56.17598 -0.00134 64 Torsion 5 2 4 11 -63.32067 -0.00254 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.87838 | 1.52317 3 Cl | 2 C | 3.53137 | 1.86872 4 C | 2 C | 2.87838 | 1.52317 5 C | 2 C | 2.87842 | 1.52319 6 H | 1 C | 2.05703 | 1.08853 7 H | 1 C | 2.06468 | 1.09258 8 H | 1 C | 2.05702 | 1.08853 9 H | 4 C | 2.05702 | 1.08853 10 H | 4 C | 2.05701 | 1.08852 11 H | 4 C | 2.06470 | 1.09259 12 H | 5 C | 2.05699 | 1.08851 13 H | 5 C | 2.06466 | 1.09257 14 H | 5 C | 2.05701 | 1.08852 ------------------------------------------------------------------------------ number of included internuclear distances: 13 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 6 H | 111.17 2 C | 1 C | 7 H | 109.25 2 C | 1 C | 8 H | 111.16 6 H | 1 C | 7 H | 108.32 6 H | 1 C | 8 H | 108.53 7 H | 1 C | 8 H | 108.32 1 C | 2 C | 3 Cl | 106.87 1 C | 2 C | 4 C | 111.95 1 C | 2 C | 5 C | 111.94 3 Cl | 2 C | 4 C | 106.87 3 Cl | 2 C | 5 C | 106.87 4 C | 2 C | 5 C | 111.95 2 C | 4 C | 9 H | 111.16 2 C | 4 C | 10 H | 111.16 2 C | 4 C | 11 H | 109.26 9 H | 4 C | 10 H | 108.53 9 H | 4 C | 11 H | 108.32 10 H | 4 C | 11 H | 108.33 2 C | 5 C | 12 H | 111.17 2 C | 5 C | 13 H | 109.25 2 C | 5 C | 14 H | 111.17 12 H | 5 C | 13 H | 108.32 12 H | 5 C | 14 H | 108.53 13 H | 5 C | 14 H | 108.32 ------------------------------------------------------------------------------ number of included internuclear angles: 24 ============================================================================== Task times cpu: 13.7s wall: 13.7s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d 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: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 243 number of shells: 113 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 689 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Time after variat. SCF: 14.8 Time prior to 1st pass: 14.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.85 96846004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475112991 -8.58D+02 3.43D-06 1.02D-10 15.3 d= 0,ls=0.0,diis 2 -618.1475113020 -2.88D-09 2.28D-06 2.20D-10 15.8 Total DFT energy = -618.147511301966 One electron energy = -1322.608574953185 Coulomb energy = 518.057927473332 Exchange-Corr. energy = -53.358205711151 Nuclear repulsion energy = 239.761341889039 Numeric. integr. density = 49.999997800122 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015265D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.653933 3 Cl s 59 0.411634 3 Cl s Vector 2 Occ=2.000000D+00 E=-1.025213D+01 MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565387 2 C s 31 0.453114 2 C s 39 0.109581 2 C s 43 -0.076957 2 C s 56 -0.027741 2 C dyy 58 -0.027365 2 C dzz 53 -0.026851 2 C dxx Vector 3 Occ=2.000000D+00 E=-1.017637D+01 MO Center= -6.6D-01, -1.1D-01, 8.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.408595 1 C s 96 -0.390355 4 C s 2 0.327459 1 C s 97 -0.312841 4 C s 10 0.046928 1 C s 105 -0.044990 4 C s Vector 4 Occ=2.000000D+00 E=-1.017637D+01 MO Center= -2.7D-02, -8.9D-01, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.412372 5 C s 126 0.330485 5 C s 96 -0.284459 4 C s 1 -0.261648 1 C s 97 -0.227974 4 C s 2 -0.209693 1 C s 134 0.048747 5 C s 105 -0.031419 4 C s 10 -0.028793 1 C s Vector 5 Occ=2.000000D+00 E=-1.017636D+01 MO Center= -1.3D-01, -7.9D-01, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.386364 5 C s 126 0.309647 5 C s 96 0.293486 4 C s 1 0.289860 1 C s 97 0.235213 4 C s 2 0.232306 1 C s 134 0.034976 5 C s 39 0.034656 2 C s Vector 6 Occ=2.000000D+00 E=-9.441104D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.612212 3 Cl s 61 0.500736 3 Cl s 60 -0.327278 3 Cl s 59 -0.121773 3 Cl s Vector 7 Occ=2.000000D+00 E=-7.204992D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.901220 3 Cl py 67 -0.735056 3 Cl pz 65 0.411148 3 Cl px 69 0.243705 3 Cl py 70 -0.198772 3 Cl pz 68 0.111182 3 Cl px 72 0.038649 3 Cl py 73 -0.031523 3 Cl pz Vector 8 Occ=2.000000D+00 E=-7.196011D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.987987 3 Cl pz 66 0.706380 3 Cl py 70 0.267075 3 Cl pz 65 0.217978 3 Cl px 69 0.190950 3 Cl py 68 0.058924 3 Cl px 73 0.041763 3 Cl pz 72 0.029859 3 Cl py Vector 9 Occ=2.000000D+00 E=-7.196011D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.142773 3 Cl px 66 -0.459206 3 Cl py 68 0.308917 3 Cl px 69 -0.124133 3 Cl py 67 0.076189 3 Cl pz 71 0.048306 3 Cl px Vector 10 Occ=2.000000D+00 E=-8.673699D-01 MO Center= 3.5D-02, 7.8D-02, -6.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.396482 3 Cl s 35 0.331347 2 C s 62 -0.224016 3 Cl s 43 -0.165740 2 C s 64 0.152352 3 Cl s 6 0.144653 1 C s 101 0.144651 4 C s 130 0.144644 5 C s 61 -0.124652 3 Cl s 80 0.124088 3 Cl s Vector 11 Occ=2.000000D+00 E=-7.670408D-01 MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.562097 3 Cl s 62 -0.313979 3 Cl s 64 0.235494 3 Cl s 43 0.185825 2 C s 61 -0.174127 3 Cl s 6 -0.153870 1 C s 101 -0.153857 4 C s 130 -0.153906 5 C s 35 -0.126581 2 C s 39 -0.102956 2 C s Vector 12 Occ=2.000000D+00 E=-7.079029D-01 MO Center= -7.5D-02, -2.3D-01, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.371205 4 C s 6 -0.220078 1 C s 130 -0.151101 5 C s 97 -0.133851 4 C s 105 0.124592 4 C s 96 -0.089406 4 C s 38 0.086211 2 C pz 195 0.084022 10 H s 185 0.081118 9 H s 2 0.079357 1 C s Vector 13 Occ=2.000000D+00 E=-7.078966D-01 MO Center= -4.5D-01, -9.2D-01, -5.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.341377 5 C s 6 -0.301549 1 C s 126 -0.123096 5 C s 134 0.114586 5 C s 2 0.108738 1 C s 10 -0.101237 1 C s 36 0.087520 2 C px 125 -0.082223 5 C s 235 0.081451 14 H s 155 -0.075101 6 H s Vector 14 Occ=2.000000D+00 E=-5.579146D-01 MO Center= -1.6D-01, -3.6D-01, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.435025 2 C s 35 -0.371931 2 C s 63 0.168372 3 Cl s 6 0.131664 1 C s 101 0.131662 4 C s 130 0.131647 5 C s 7 -0.118449 1 C px 31 0.114648 2 C s 64 0.114162 3 Cl s 80 -0.112526 3 Cl s Vector 15 Occ=2.000000D+00 E=-4.754287D-01 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.167319 3 Cl s 75 0.132645 3 Cl py 63 0.129736 3 Cl s 103 -0.117217 4 C py 37 -0.115071 2 C py 133 0.113525 5 C pz 76 -0.108200 3 Cl pz 8 -0.104476 1 C py 38 0.093838 2 C pz 41 -0.091550 2 C py Vector 16 Occ=2.000000D+00 E=-4.610017D-01 MO Center= -3.3D-01, -5.2D-01, 2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.137926 2 C pz 131 0.134722 5 C px 9 0.133123 1 C pz 104 -0.129118 4 C pz 155 0.125344 6 H s 235 0.119833 14 H s 105 -0.116758 4 C s 127 0.096033 5 C px 5 0.095252 1 C pz 42 0.095143 2 C pz Vector 17 Occ=2.000000D+00 E=-4.609951D-01 MO Center= -9.7D-02, -4.2D-01, 5.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.150389 2 C px 102 0.139665 4 C px 7 -0.124511 1 C px 185 -0.122590 9 H s 132 0.115572 5 C py 195 0.112542 10 H s 10 0.108189 1 C s 215 -0.104579 12 H s 40 0.103719 2 C px 32 0.101385 2 C px Vector 18 Occ=2.000000D+00 E=-4.106452D-01 MO Center= -2.6D-01, -3.4D-01, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 -0.186466 11 H s 103 0.181076 4 C py 8 -0.149944 1 C py 204 -0.132980 11 H s 99 0.129824 4 C py 165 0.127194 7 H s 107 0.120351 4 C py 4 -0.108298 1 C py 12 -0.099782 1 C py 104 -0.096364 4 C pz Vector 19 Occ=2.000000D+00 E=-4.106377D-01 MO Center= -3.8D-01, -1.1D+00, 9.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.181101 13 H s 133 0.158362 5 C pz 9 -0.143287 1 C pz 165 -0.141875 7 H s 224 0.129159 13 H s 132 -0.126211 5 C py 129 0.113621 5 C pz 137 0.106969 5 C pz 5 -0.103621 1 C pz 164 -0.101183 7 H s Vector 20 Occ=2.000000D+00 E=-3.836293D-01 MO Center= -2.2D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.146151 4 C px 131 -0.146182 5 C px 9 0.138719 1 C pz 155 0.122084 6 H s 175 -0.122082 8 H s 185 -0.122066 9 H s 195 0.122060 10 H s 215 0.122081 12 H s 235 -0.122081 14 H s 8 0.113176 1 C py Vector 21 Occ=2.000000D+00 E=-3.620252D-01 MO Center= -1.9D-01, -4.5D-01, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.149196 2 C pz 36 0.137679 2 C px 104 -0.134889 4 C pz 175 0.130101 8 H s 7 -0.129091 1 C px 102 -0.128464 4 C px 215 0.123584 12 H s 42 0.114851 2 C pz 9 -0.112464 1 C pz 133 -0.106881 5 C pz Vector 22 Occ=2.000000D+00 E=-3.620226D-01 MO Center= -1.9D-01, -3.8D-01, 3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.144075 2 C px 7 0.135098 1 C px 37 0.131737 2 C py 131 0.131696 5 C px 155 -0.129143 6 H s 185 -0.121476 9 H s 132 -0.112639 5 C py 40 -0.110904 2 C px 8 -0.108454 1 C py 133 -0.108020 5 C pz Vector 23 Occ=2.000000D+00 E=-3.523536D-01 MO Center= 4.8D-02, 1.1D-01, -8.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.279339 3 Cl py 76 -0.227890 3 Cl pz 66 -0.181820 3 Cl py 67 0.148331 3 Cl pz 64 0.145616 3 Cl s 78 0.143887 3 Cl py 72 0.136928 3 Cl py 37 -0.132940 2 C py 80 -0.129145 3 Cl s 74 0.127452 3 Cl px Vector 24 Occ=2.000000D+00 E=-2.928410D-01 MO Center= 4.2D-01, 9.1D-01, -6.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.401052 3 Cl pz 74 0.296441 3 Cl px 79 0.281482 3 Cl pz 67 -0.249751 3 Cl pz 77 0.208057 3 Cl px 75 0.191870 3 Cl py 73 0.189255 3 Cl pz 65 -0.184607 3 Cl px 71 0.139892 3 Cl px 78 0.134662 3 Cl py Vector 25 Occ=2.000000D+00 E=-2.928394D-01 MO Center= 3.9D-01, 8.6D-01, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.407349 3 Cl px 75 -0.310325 3 Cl py 77 0.285902 3 Cl px 65 -0.253673 3 Cl px 78 -0.217805 3 Cl py 66 0.193251 3 Cl py 71 0.192227 3 Cl px 76 -0.152625 3 Cl pz 72 -0.146441 3 Cl py 79 -0.107123 3 Cl pz Vector 26 Occ=0.000000D+00 E=-1.404356D-02 MO Center= -5.7D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.946490 2 C s 14 -3.533208 1 C s 109 -3.532993 4 C s 138 -3.533539 5 C s 80 -1.212844 3 Cl s 167 0.854892 7 H s 207 0.854870 11 H s 227 0.854910 13 H s 157 0.561135 6 H s 177 0.561114 8 H s Vector 27 Occ=0.000000D+00 E=-1.886301D-03 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.914437 3 Cl s 43 -1.365166 2 C s 45 -1.366631 2 C py 14 -1.163673 1 C s 109 -1.163190 4 C s 138 -1.163938 5 C s 46 1.114440 2 C pz 82 -0.805865 3 Cl py 83 0.657301 3 Cl pz 44 -0.623495 2 C px Vector 28 Occ=0.000000D+00 E= 1.437398D-02 MO Center= -4.7D-02, -7.8D-01, 1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.365758 4 C s 138 -2.943444 5 C s 207 -1.716946 11 H s 187 -1.491376 9 H s 14 -1.423545 1 C s 197 -1.347133 10 H s 217 1.231014 12 H s 227 1.157328 13 H s 177 0.808741 8 H s 237 0.682614 14 H s Vector 29 Occ=0.000000D+00 E= 1.437492D-02 MO Center= -7.4D-01, -9.5D-01, 4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.219608 1 C s 138 -3.342378 5 C s 167 -1.659478 7 H s 157 -1.488676 6 H s 237 1.328240 14 H s 227 1.314291 13 H s 177 -1.255008 8 H s 109 -0.877940 4 C s 217 0.844921 12 H s 197 0.643561 10 H s Vector 30 Occ=0.000000D+00 E= 2.775572D-02 MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.552920 2 C s 14 -1.754941 1 C s 109 -1.754368 4 C s 138 -1.753913 5 C s 167 -1.466420 7 H s 207 -1.466579 11 H s 227 -1.466345 13 H s 157 0.918489 6 H s 177 0.918406 8 H s 187 0.918529 9 H s Vector 31 Occ=0.000000D+00 E= 3.731828D-02 MO Center= -3.9D-01, -7.2D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.794857 4 C s 14 -5.080907 1 C s 138 -3.713063 5 C s 237 2.670426 14 H s 217 -2.605632 12 H s 157 2.422130 6 H s 177 -2.333349 8 H s 46 -2.308936 2 C pz 207 -1.973618 11 H s 44 -1.658218 2 C px Vector 32 Occ=0.000000D+00 E= 3.732039D-02 MO Center= 3.4D-02, -5.1D-02, 8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.012914 5 C s 14 -7.222250 1 C s 187 -2.888917 9 H s 197 2.902848 10 H s 44 -2.358045 2 C px 227 -1.797927 13 H s 45 1.758022 2 C py 177 1.736181 8 H s 15 -1.697319 1 C px 167 1.620841 7 H s Vector 33 Occ=0.000000D+00 E= 5.043087D-02 MO Center= -3.1D-02, -6.7D-02, 5.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.881738 2 C s 14 -7.317642 1 C s 109 -7.317618 4 C s 138 -7.318224 5 C s 140 -2.681604 5 C py 112 2.639115 4 C pz 15 -2.499438 1 C px 167 -0.873118 7 H s 207 -0.872270 11 H s 227 -0.874368 13 H s Vector 34 Occ=0.000000D+00 E= 5.226743D-02 MO Center= -2.4D-01, -5.2D-01, 1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 4.918013 11 H s 167 -3.018755 7 H s 187 -2.749437 9 H s 197 -2.602969 10 H s 157 2.088094 6 H s 227 -1.898776 13 H s 237 1.551980 14 H s 111 1.533124 4 C py 177 1.197249 8 H s 17 1.020287 1 C pz Vector 35 Occ=0.000000D+00 E= 5.226913D-02 MO Center= -6.4D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.582738 13 H s 167 -3.936062 7 H s 217 -2.708210 12 H s 177 2.483318 8 H s 237 -2.278682 14 H s 157 1.800326 6 H s 16 -1.359204 1 C py 141 -1.202714 5 C pz 139 0.948195 5 C px 140 0.926155 5 C py Vector 36 Occ=0.000000D+00 E= 7.848161D-02 MO Center= -1.9D-01, -4.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.302358 2 C s 14 -8.028669 1 C s 109 -8.031570 4 C s 138 -8.030158 5 C s 45 -3.464567 2 C py 46 2.827204 2 C pz 141 -2.510666 5 C pz 111 2.338570 4 C py 167 2.319121 7 H s 207 2.319398 11 H s Vector 37 Occ=0.000000D+00 E= 7.896014D-02 MO Center= -2.2D-02, -4.9D-02, 3.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.837174 6 H s 177 -4.837368 8 H s 187 -4.836903 9 H s 197 4.836836 10 H s 217 4.837777 12 H s 237 -4.836926 14 H s 110 -1.804840 4 C px 139 1.805098 5 C px 17 -1.712645 1 C pz 16 -1.397679 1 C py Vector 38 Occ=0.000000D+00 E= 9.226621D-02 MO Center= -2.6D-01, -6.0D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 19.623241 5 C s 109 -13.232165 4 C s 45 9.619438 2 C py 46 9.416038 2 C pz 14 -6.388904 1 C s 140 5.387556 5 C py 44 -4.248022 2 C px 110 3.338689 4 C px 112 3.276416 4 C pz 177 -2.588791 8 H s Vector 39 Occ=0.000000D+00 E= 9.226746D-02 MO Center= -2.8D-01, -5.9D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.970715 1 C s 109 -15.018677 4 C s 44 12.611790 2 C px 46 6.311789 2 C pz 15 5.728154 1 C px 112 4.814225 4 C pz 138 -3.946644 5 C s 217 -2.575938 12 H s 139 -2.477775 5 C px 141 -2.298085 5 C pz Vector 40 Occ=0.000000D+00 E= 1.072608D-01 MO Center= 1.3D-01, 2.9D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 15.431323 3 Cl s 43 -13.290783 2 C s 45 -8.950633 2 C py 46 7.299747 2 C pz 44 -4.084084 2 C px 82 -3.789796 3 Cl py 83 3.090760 3 Cl pz 81 -1.728833 3 Cl px 111 1.640086 4 C py 39 1.553766 2 C s Vector 41 Occ=0.000000D+00 E= 1.108772D-01 MO Center= 2.9D-01, 1.2D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.171856 13 H s 207 -2.832335 11 H s 140 1.622293 5 C py 167 -1.338962 7 H s 82 -1.225515 3 Cl py 83 -1.206010 3 Cl pz 112 1.181818 4 C pz 138 -1.044115 5 C s 45 0.862724 2 C py 46 0.843157 2 C pz Vector 42 Occ=0.000000D+00 E= 1.108786D-01 MO Center= -5.4D-02, 3.9D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 4.043461 7 H s 207 -3.180830 11 H s 81 -1.611412 3 Cl px 15 1.374950 1 C px 44 1.130185 2 C px 112 1.072988 4 C pz 14 -1.010263 1 C s 227 -0.862386 13 H s 83 -0.798738 3 Cl pz 109 0.793945 4 C s Vector 43 Occ=0.000000D+00 E= 1.191363D-01 MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -13.168787 2 C s 14 12.300988 1 C s 109 12.302532 4 C s 138 12.303543 5 C s 157 -2.375064 6 H s 177 -2.374928 8 H s 187 -2.375357 9 H s 197 -2.375197 10 H s 217 -2.375033 12 H s 237 -2.375162 14 H s Vector 44 Occ=0.000000D+00 E= 1.363386D-01 MO Center= 2.4D-01, -5.9D-01, 1.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.278858 4 C s 138 -10.145534 5 C s 14 -8.135271 1 C s 207 -5.131413 11 H s 237 2.952586 14 H s 227 2.848207 13 H s 157 2.832963 6 H s 197 -2.385014 10 H s 167 2.283475 7 H s 187 -2.127668 9 H s Vector 45 Occ=0.000000D+00 E= 1.363416D-01 MO Center= -1.2D+00, -1.4D+00, -9.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.408451 1 C s 138 -15.252684 5 C s 167 -4.607696 7 H s 227 4.281359 13 H s 217 3.012831 12 H s 177 -2.932441 8 H s 187 2.180899 9 H s 139 2.090778 5 C px 16 -1.977504 1 C py 197 -1.894400 10 H s Vector 46 Occ=0.000000D+00 E= 1.468021D-01 MO Center= -7.1D-01, -6.3D-01, -9.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 21.733499 4 C s 138 -11.136490 5 C s 14 -10.607214 1 C s 46 -7.939564 2 C pz 112 -4.928484 4 C pz 177 -4.709033 8 H s 44 -4.683486 2 C px 217 -4.685711 12 H s 45 -4.336921 2 C py 141 -3.587357 5 C pz Vector 47 Occ=0.000000D+00 E= 1.468053D-01 MO Center= 6.3D-01, 4.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.984984 1 C s 138 -18.670905 5 C s 44 8.385355 2 C px 45 -5.435687 2 C py 15 5.343522 1 C px 197 -4.549337 10 H s 187 4.504563 9 H s 139 4.116940 5 C px 237 -3.655968 14 H s 157 3.566715 6 H s Vector 48 Occ=0.000000D+00 E= 1.506345D-01 MO Center= -3.5D-01, -7.8D-01, 6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.184300 2 C s 14 -13.259245 1 C s 109 -13.278950 4 C s 138 -13.278793 5 C s 140 -3.829594 5 C py 112 3.741477 4 C pz 45 -3.505742 2 C py 15 -3.480667 1 C px 46 2.858111 2 C pz 167 -2.758114 7 H s Vector 49 Occ=0.000000D+00 E= 1.517068D-01 MO Center= -6.3D-02, -3.9D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 10.898313 5 C s 14 -9.903213 1 C s 227 5.368432 13 H s 44 -5.244222 2 C px 167 -4.875687 7 H s 217 -4.452434 12 H s 177 4.408838 8 H s 140 4.260856 5 C py 16 -3.860781 1 C py 45 3.877772 2 C py Vector 50 Occ=0.000000D+00 E= 1.517105D-01 MO Center= 2.3D-01, 4.1D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.004687 4 C s 14 -6.884176 1 C s 207 5.913579 11 H s 46 -5.126528 2 C pz 138 -5.136262 5 C s 111 4.739166 4 C py 187 -4.143761 9 H s 157 3.904060 6 H s 112 -3.821308 4 C pz 197 -3.815591 10 H s Vector 51 Occ=0.000000D+00 E= 1.538256D-01 MO Center= -1.9D-02, 1.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 4.428731 2 C pz 112 -4.284638 4 C pz 44 4.203273 2 C px 15 -3.999805 1 C px 197 3.855399 10 H s 110 -3.675735 4 C px 177 -3.610151 8 H s 17 -3.311549 1 C pz 141 -3.298776 5 C pz 187 3.076920 9 H s Vector 52 Occ=0.000000D+00 E= 1.538290D-01 MO Center= -2.5D-02, -2.3D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -4.250364 2 C px 15 4.036798 1 C px 45 3.987298 2 C py 237 -3.863281 14 H s 140 -3.799343 5 C py 139 3.703951 5 C px 157 3.623607 6 H s 16 -3.072199 1 C py 217 -3.057443 12 H s 111 -2.923993 4 C py Vector 53 Occ=0.000000D+00 E= 1.687850D-01 MO Center= -1.3D-01, -2.9D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.780029 2 C s 45 6.441364 2 C py 46 -5.255918 2 C pz 44 2.939136 2 C px 140 -2.952096 5 C py 64 -2.864460 3 Cl s 112 2.542376 4 C pz 16 -2.394772 1 C py 111 -2.298128 4 C py 14 -2.099028 1 C s Vector 54 Occ=0.000000D+00 E= 1.747213D-01 MO Center= -4.3D-01, -9.3D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 8.599656 6 H s 177 -8.599138 8 H s 187 -8.599781 9 H s 197 8.599332 10 H s 217 8.598788 12 H s 237 -8.600658 14 H s 110 -7.409703 4 C px 139 7.414413 5 C px 17 -7.033304 1 C pz 16 -5.738070 1 C py Vector 55 Occ=0.000000D+00 E= 1.835691D-01 MO Center= -5.5D-01, -3.8D-01, 1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 10.341634 4 C s 14 -8.424738 1 C s 207 -5.981968 11 H s 167 4.892514 7 H s 44 -4.691403 2 C px 46 -4.264710 2 C pz 187 3.172735 9 H s 111 -2.922145 4 C py 157 -2.935926 6 H s 197 2.517356 10 H s Vector 56 Occ=0.000000D+00 E= 1.835757D-01 MO Center= -2.8D-01, -1.5D+00, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 10.841197 5 C s 14 -7.044038 1 C s 227 -6.279826 13 H s 45 4.217402 2 C py 167 4.081693 7 H s 44 -3.913294 2 C px 109 -3.794917 4 C s 141 3.184204 5 C pz 217 3.151096 12 H s 46 2.983961 2 C pz Vector 57 Occ=0.000000D+00 E= 1.872973D-01 MO Center= -2.6D-01, -5.8D-01, 4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 89.028176 2 C s 14 -24.824420 1 C s 109 -24.824408 4 C s 138 -24.832577 5 C s 80 -16.103422 3 Cl s 15 -6.146410 1 C px 112 5.283929 4 C pz 140 -4.751563 5 C py 39 -4.325946 2 C s 82 3.354959 3 Cl py Vector 58 Occ=0.000000D+00 E= 2.279031D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.442424 4 C px 139 -2.439091 5 C px 17 2.316321 1 C pz 156 -2.213948 6 H s 176 2.214098 8 H s 186 2.214589 9 H s 196 -2.214515 10 H s 216 -2.213181 12 H s 236 2.213482 14 H s 16 1.889009 1 C py Vector 59 Occ=0.000000D+00 E= 2.332331D-01 MO Center= -1.7D-01, -3.0D-01, 4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 32.205428 4 C s 14 -22.686502 1 C s 46 -9.927060 2 C pz 138 -9.518538 5 C s 44 -9.050010 2 C px 112 -5.883673 4 C pz 15 -5.539075 1 C px 110 -5.235510 4 C px 111 -4.254555 4 C py 45 -3.960464 2 C py Vector 60 Occ=0.000000D+00 E= 2.332445D-01 MO Center= -1.9D-01, -4.8D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 31.692195 5 C s 14 -24.092423 1 C s 44 -9.613830 2 C px 45 8.698490 2 C py 109 -7.604084 4 C s 15 -5.882723 1 C px 139 -5.322865 5 C px 46 5.295274 2 C pz 141 5.145416 5 C pz 140 4.812346 5 C py Vector 61 Occ=0.000000D+00 E= 2.519125D-01 MO Center= -1.3D-01, -6.2D-01, 1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 28.952461 5 C s 14 -18.617693 1 C s 45 10.881678 2 C py 109 -10.341050 4 C s 44 -9.983469 2 C px 46 7.771103 2 C pz 140 7.576624 5 C py 15 -6.184914 1 C px 141 4.688645 5 C pz 139 -4.111200 5 C px Vector 62 Occ=0.000000D+00 E= 2.519259D-01 MO Center= -2.4D-01, -2.1D-01, 5.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 27.461944 4 C s 14 -22.679009 1 C s 44 -12.156714 2 C px 46 -10.923343 2 C pz 112 -7.937332 4 C pz 15 -7.534250 1 C px 138 -4.778015 5 C s 110 -3.884301 4 C px 45 -3.355585 2 C py 111 -2.922195 4 C py Vector 63 Occ=0.000000D+00 E= 2.659062D-01 MO Center= -6.2D-02, -1.4D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -32.734881 3 Cl s 43 30.117877 2 C s 45 14.523417 2 C py 46 -11.834116 2 C pz 44 6.620052 2 C px 82 6.609890 3 Cl py 83 -5.392232 3 Cl pz 10 -4.016674 1 C s 105 -4.016058 4 C s 134 -4.014164 5 C s Vector 64 Occ=0.000000D+00 E= 2.821188D-01 MO Center= 1.9D-02, 4.1D-02, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 47.237253 2 C s 14 -23.646436 1 C s 109 -23.624528 4 C s 138 -23.644116 5 C s 80 7.601286 3 Cl s 39 6.859314 2 C s 10 -5.165310 1 C s 105 -5.162692 4 C s 134 -5.166481 5 C s 140 -4.788522 5 C py Vector 65 Occ=0.000000D+00 E= 3.146472D-01 MO Center= -5.1D-01, -7.9D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -21.204675 5 C s 14 20.875686 1 C s 134 -4.616746 5 C s 44 -4.586100 2 C px 10 4.546908 1 C s 226 4.396373 13 H s 166 -4.327328 7 H s 236 4.228695 14 H s 156 -4.165472 6 H s 216 4.167338 12 H s Vector 66 Occ=0.000000D+00 E= 3.146512D-01 MO Center= 2.4D-02, -2.7D-01, 9.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 24.302016 4 C s 14 -12.428605 1 C s 138 -11.849024 5 C s 105 5.290092 4 C s 206 -5.036572 11 H s 186 -4.810997 9 H s 196 -4.812065 10 H s 46 4.380038 2 C pz 141 -3.771525 5 C pz 17 -3.725360 1 C pz Vector 67 Occ=0.000000D+00 E= 3.872309D-01 MO Center= -2.2D-01, -5.0D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 61.725808 2 C s 80 -27.059595 3 Cl s 82 5.504125 3 Cl py 45 5.315221 2 C py 83 -4.501766 3 Cl pz 46 -4.333497 2 C pz 156 -3.576811 6 H s 176 -3.590803 8 H s 186 -3.578367 9 H s 196 -3.590353 10 H s Vector 68 Occ=0.000000D+00 E= 3.890027D-01 MO Center= -1.5D-01, -2.4D-01, -1.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 4.310677 5 C s 10 -3.876442 1 C s 227 -3.023313 13 H s 167 2.746930 7 H s 140 -2.572958 5 C py 226 -2.564791 13 H s 166 2.373896 7 H s 17 -2.198241 1 C pz 141 2.036089 5 C pz 16 1.692924 1 C py Vector 69 Occ=0.000000D+00 E= 3.890064D-01 MO Center= 5.6D-02, 5.4D-02, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 4.716379 4 C s 207 -3.332380 11 H s 206 -2.864959 11 H s 10 -2.717433 1 C s 111 -2.528585 4 C py 112 2.437181 4 C pz 16 2.031719 1 C py 134 -2.034257 5 C s 167 1.906507 7 H s 101 -1.619110 4 C s Vector 70 Occ=0.000000D+00 E= 4.078272D-01 MO Center= 2.0D-01, -2.7D-01, 3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.807936 1 C s 10 9.796361 1 C s 138 -8.497680 5 C s 44 6.592495 2 C px 134 -6.501241 5 C s 109 -4.308435 4 C s 105 -3.297861 4 C s 6 -2.760848 1 C s 45 -2.642189 2 C py 186 2.559795 9 H s Vector 71 Occ=0.000000D+00 E= 4.078321D-01 MO Center= -4.4D-01, -2.6D-01, 4.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.300768 4 C s 138 -9.883243 5 C s 105 9.409696 4 C s 134 -7.557908 5 C s 46 -5.696125 2 C pz 45 -4.080501 2 C py 101 -2.651761 4 C s 156 2.492654 6 H s 14 -2.420114 1 C s 236 2.347985 14 H s Vector 72 Occ=0.000000D+00 E= 4.142001D-01 MO Center= 2.1D-01, 4.5D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.508528 2 C s 14 -12.819107 1 C s 109 -12.819630 4 C s 138 -12.819385 5 C s 80 11.254234 3 Cl s 45 -9.258351 2 C py 46 7.552319 2 C pz 39 -6.404512 2 C s 44 -4.223187 2 C px 64 4.107176 3 Cl s Vector 73 Occ=0.000000D+00 E= 4.375681D-01 MO Center= -1.9D-01, -4.1D-01, 3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.988945 2 C s 80 -15.342292 3 Cl s 39 -11.661495 2 C s 14 -4.577795 1 C s 109 -4.576298 4 C s 138 -4.582212 5 C s 10 3.363369 1 C s 105 3.361539 4 C s 134 3.360816 5 C s 35 3.188120 2 C s Vector 74 Occ=0.000000D+00 E= 4.621059D-01 MO Center= 3.0D-01, 7.0D-01, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.852646 4 C s 14 -5.689683 1 C s 138 -3.175624 5 C s 46 -2.965410 2 C pz 105 -2.732276 4 C s 42 2.546762 2 C pz 44 -2.416951 2 C px 40 2.075550 2 C px 187 -1.756767 9 H s 10 1.743740 1 C s Vector 75 Occ=0.000000D+00 E= 4.621091D-01 MO Center= 2.1D-01, 4.2D-01, -6.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.384645 5 C s 14 -6.951395 1 C s 44 -2.952001 2 C px 134 -2.591401 5 C s 40 2.535132 2 C px 45 2.425604 2 C py 10 2.132260 1 C s 41 -2.084839 2 C py 217 -1.710420 12 H s 237 -1.551937 14 H s Vector 76 Occ=0.000000D+00 E= 4.681512D-01 MO Center= -5.3D-03, -1.2D-02, 9.4D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.328870 2 C s 39 11.505586 2 C s 14 -10.139201 1 C s 109 -10.164140 4 C s 138 -10.148055 5 C s 10 -9.234314 1 C s 105 -9.230919 4 C s 134 -9.227457 5 C s 80 -8.787829 3 Cl s 6 2.877437 1 C s Vector 77 Occ=0.000000D+00 E= 4.774305D-01 MO Center= 7.1D-02, 1.2D-01, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 25.954660 4 C s 14 -17.252738 1 C s 46 -9.550958 2 C pz 138 -8.716532 5 C s 44 -8.112122 2 C px 112 -4.276768 4 C pz 45 -4.090089 2 C py 105 3.288808 4 C s 15 -2.997305 1 C px 10 -2.190948 1 C s Vector 78 Occ=0.000000D+00 E= 4.774388D-01 MO Center= 1.1D-01, 2.9D-01, -4.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 24.944292 5 C s 14 -20.015819 1 C s 44 -9.415156 2 C px 45 8.017440 2 C py 109 -4.928039 4 C s 46 4.565013 2 C pz 140 3.935585 5 C py 15 -3.477194 1 C px 134 3.167298 5 C s 10 -2.537324 1 C s Vector 79 Occ=0.000000D+00 E= 5.172557D-01 MO Center= -7.2D-02, 4.1D-03, -1.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -11.161040 5 C s 109 11.013856 4 C s 46 -5.431888 2 C pz 45 -4.463071 2 C py 141 -3.770508 5 C pz 112 -3.208774 4 C pz 111 -3.180049 4 C py 187 2.638000 9 H s 217 -2.611158 12 H s 140 -2.533217 5 C py Vector 80 Occ=0.000000D+00 E= 5.172601D-01 MO Center= 5.9D-02, -3.3D-02, 2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.801940 1 C s 44 6.626723 2 C px 109 -6.524025 4 C s 138 -6.275830 5 C s 15 4.531345 1 C px 110 3.219085 4 C px 139 3.183279 5 C px 197 -2.870570 10 H s 237 -2.859721 14 H s 16 -2.024563 1 C py Vector 81 Occ=0.000000D+00 E= 5.217013D-01 MO Center= -3.5D-01, -7.8D-01, 6.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -8.472982 2 C s 10 7.973723 1 C s 105 7.971465 4 C s 134 7.970678 5 C s 64 4.925198 3 Cl s 80 -3.255602 3 Cl s 39 -2.869389 2 C s 14 2.850569 1 C s 109 2.852714 4 C s 138 2.853777 5 C s Vector 82 Occ=0.000000D+00 E= 5.248735D-01 MO Center= -3.7D-01, -8.1D-01, 6.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 4.007479 4 C px 139 -4.012741 5 C px 17 3.804594 1 C pz 16 3.106061 1 C py 141 -2.797993 5 C pz 157 -2.785232 6 H s 177 2.781548 8 H s 187 2.780895 9 H s 197 -2.780412 10 H s 217 -2.782969 12 H s Vector 83 Occ=0.000000D+00 E= 5.584191D-01 MO Center= -2.5D-02, -4.8D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 16.313062 5 C s 109 -10.649797 4 C s 14 -5.674593 1 C s 45 5.141791 2 C py 46 4.945850 2 C pz 134 -3.857269 5 C s 186 -2.609343 9 H s 105 2.513501 4 C s 156 -2.490750 6 H s 44 -2.433868 2 C px Vector 84 Occ=0.000000D+00 E= 5.584248D-01 MO Center= -3.0D-01, -2.4D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.560081 1 C s 109 -12.686961 4 C s 44 6.674869 2 C px 10 -3.682083 1 C s 46 3.488712 2 C pz 105 2.994442 4 C s 138 -2.882179 5 C s 196 -2.552463 10 H s 236 -2.313534 14 H s 15 2.290707 1 C px Vector 85 Occ=0.000000D+00 E= 5.611249D-01 MO Center= -1.4D-01, -6.8D-01, 1.3D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -4.837289 11 H s 109 4.591159 4 C s 167 2.458372 7 H s 107 2.433181 4 C py 227 2.380817 13 H s 14 -2.337593 1 C s 111 -2.301661 4 C py 138 -2.258972 5 C s 206 2.269904 11 H s 105 -2.074697 4 C s Vector 86 Occ=0.000000D+00 E= 5.611276D-01 MO Center= -7.3D-01, -1.2D+00, 2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.211743 13 H s 167 -4.166833 7 H s 138 -3.984224 5 C s 14 3.944434 1 C s 137 2.030123 5 C pz 13 -2.001571 1 C pz 141 -1.986295 5 C pz 226 -1.978354 13 H s 166 1.957413 7 H s 177 1.943970 8 H s Vector 87 Occ=0.000000D+00 E= 5.621801D-01 MO Center= -2.4D-01, -5.4D-01, 4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.128918 6 H s 177 -3.139417 8 H s 187 -3.130282 9 H s 197 3.132414 10 H s 217 3.138719 12 H s 237 -3.130684 14 H s 106 2.301397 4 C px 135 -2.301096 5 C px 13 2.189496 1 C pz 110 -1.845513 4 C px Vector 88 Occ=0.000000D+00 E= 5.755580D-01 MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.158847 2 C s 39 15.882572 2 C s 14 -9.973578 1 C s 109 -9.950051 4 C s 138 -9.960884 5 C s 10 -7.906597 1 C s 105 -7.908141 4 C s 134 -7.909382 5 C s 136 -3.328118 5 C py 108 3.225104 4 C pz Vector 89 Occ=0.000000D+00 E= 5.871122D-01 MO Center= -4.2D-01, -6.1D-01, -1.8D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.980790 1 C s 138 -9.807547 5 C s 10 5.376874 1 C s 134 -5.285439 5 C s 44 4.193122 2 C px 15 3.963784 1 C px 45 -2.716197 2 C py 140 -2.614966 5 C py 166 -2.621276 7 H s 226 2.577067 13 H s Vector 90 Occ=0.000000D+00 E= 5.871170D-01 MO Center= 3.0D-02, -2.5D-01, 7.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.425877 4 C s 105 6.153331 4 C s 138 -5.859495 5 C s 14 -5.569198 1 C s 46 -3.971010 2 C pz 112 -3.613633 4 C pz 134 -3.155648 5 C s 10 -2.999347 1 C s 206 -3.001550 11 H s 110 -2.459179 4 C px Vector 91 Occ=0.000000D+00 E= 5.973540D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.385563 2 C s 80 -19.339745 3 Cl s 39 7.360616 2 C s 45 6.380839 2 C py 46 -5.198914 2 C pz 82 3.550410 3 Cl py 44 2.909970 2 C px 83 -2.895507 3 Cl pz 137 -2.235044 5 C pz 107 2.087983 4 C py Vector 92 Occ=0.000000D+00 E= 6.030692D-01 MO Center= -9.2D-02, -1.3D-01, 3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 3.243927 5 C s 10 -2.522484 1 C s 44 2.333387 2 C px 138 2.315498 5 C s 156 2.235248 6 H s 45 -2.055943 2 C py 186 1.982267 9 H s 236 -1.920174 14 H s 14 -1.793982 1 C s 226 -1.670036 13 H s Vector 93 Occ=0.000000D+00 E= 6.030785D-01 MO Center= -1.3D-01, -3.5D-01, 4.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.330993 4 C s 46 2.396383 2 C pz 109 2.373268 4 C s 10 -2.286361 1 C s 176 2.254666 8 H s 44 2.111481 2 C px 216 2.080310 12 H s 196 -1.792548 10 H s 206 -1.716317 11 H s 112 1.637479 4 C pz Vector 94 Occ=0.000000D+00 E= 6.465655D-01 MO Center= -6.3D-01, -2.1D-01, 3.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.588496 1 C s 10 13.700656 1 C s 109 -13.338985 4 C s 105 -8.456538 4 C s 138 -8.271062 5 C s 166 -5.501693 7 H s 134 -5.239874 5 C s 156 -4.881887 6 H s 176 -4.621899 8 H s 15 3.879982 1 C px Vector 95 Occ=0.000000D+00 E= 6.465695D-01 MO Center= 2.6D-01, -6.2D-01, 3.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 20.166710 5 C s 109 -17.241685 4 C s 134 12.791116 5 C s 105 -10.938123 4 C s 226 -5.138924 13 H s 236 -4.805042 14 H s 196 4.388022 10 H s 206 4.391640 11 H s 216 -4.068280 12 H s 130 -3.203500 5 C s Vector 96 Occ=0.000000D+00 E= 6.594349D-01 MO Center= 3.2D-02, 7.1D-02, -5.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 44.823231 2 C s 64 -11.129434 3 Cl s 14 -10.246996 1 C s 109 -10.246519 4 C s 138 -10.250603 5 C s 39 5.155870 2 C s 45 -4.194326 2 C py 63 3.963244 3 Cl s 166 -3.555535 7 H s 206 -3.553923 11 H s Vector 97 Occ=0.000000D+00 E= 6.814828D-01 MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 62.465529 2 C s 39 -34.183124 2 C s 14 -17.257210 1 C s 109 -17.251043 4 C s 138 -17.246487 5 C s 80 -13.806426 3 Cl s 35 9.449535 2 C s 10 6.368485 1 C s 105 6.376716 4 C s 134 6.377970 5 C s Vector 98 Occ=0.000000D+00 E= 7.169857D-01 MO Center= -2.8D-01, -5.3D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.599427 4 C s 10 -1.942172 1 C s 107 -1.841824 4 C py 13 -1.558344 1 C pz 106 -1.543872 4 C px 207 1.334082 11 H s 44 -1.221123 2 C px 46 -1.225493 2 C pz 205 -1.147735 11 H s 137 -1.005997 5 C pz Vector 99 Occ=0.000000D+00 E= 7.169951D-01 MO Center= -2.7D-01, -6.8D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.622679 5 C s 10 -1.881078 1 C s 137 1.841862 5 C pz 12 1.678960 1 C py 135 -1.526072 5 C px 227 1.347622 13 H s 44 -1.170963 2 C px 225 -1.156452 13 H s 45 1.143711 2 C py 107 1.052115 4 C py Vector 100 Occ=0.000000D+00 E= 7.200206D-01 MO Center= -7.5D-02, -1.6D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.345093 2 C s 80 -23.133481 3 Cl s 39 6.541875 2 C s 45 5.685912 2 C py 14 5.193107 1 C s 109 5.196533 4 C s 138 5.194921 5 C s 46 -4.643676 2 C pz 156 -4.467678 6 H s 176 -4.469174 8 H s Vector 101 Occ=0.000000D+00 E= 7.916683D-01 MO Center= -3.8D-02, -5.8D-01, 9.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -14.879948 5 C s 134 13.770858 5 C s 14 8.088310 1 C s 10 -7.485565 1 C s 109 6.791389 4 C s 105 -6.285591 4 C s 41 3.865575 2 C py 130 -3.785832 5 C s 136 3.728057 5 C py 42 3.090277 2 C pz Vector 102 Occ=0.000000D+00 E= 7.916823D-01 MO Center= -2.9D-01, -1.4D-01, 4.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 13.256757 4 C s 14 -12.511151 1 C s 105 -12.272337 4 C s 10 11.578877 1 C s 40 4.561514 2 C px 11 3.501627 1 C px 42 3.443573 2 C pz 108 3.457504 4 C pz 101 3.373487 4 C s 15 -3.298734 1 C px Vector 103 Occ=0.000000D+00 E= 7.977109D-01 MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.611255 4 C px 135 -1.613620 5 C px 13 1.529161 1 C pz 12 1.247330 1 C py 137 -1.122304 5 C pz 107 -1.064296 4 C py 155 -0.851511 6 H s 175 0.852449 8 H s 185 0.849966 9 H s 195 -0.849356 10 H s Vector 104 Occ=0.000000D+00 E= 8.480242D-01 MO Center= 2.6D-01, 5.6D-01, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 9.502068 3 Cl s 39 -5.791168 2 C s 43 3.747046 2 C s 63 -3.736081 3 Cl s 90 -2.156921 3 Cl dxx 78 -1.967948 3 Cl py 45 -1.906891 2 C py 95 -1.891888 3 Cl dzz 93 -1.697433 3 Cl dyy 35 1.677046 2 C s Vector 105 Occ=0.000000D+00 E= 8.660940D-01 MO Center= -3.5D-01, -5.5D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.180101 4 C s 101 -1.675964 4 C s 134 -1.642112 5 C s 10 -1.539068 1 C s 46 -1.289392 2 C pz 119 -1.027621 4 C dxx 122 -0.971324 4 C dyy 130 0.865333 5 C s 124 -0.828789 4 C dzz 6 0.810598 1 C s Vector 106 Occ=0.000000D+00 E= 8.661115D-01 MO Center= -3.9D-02, -3.0D-01, 5.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.785314 1 C s 134 -2.723425 5 C s 6 -1.467529 1 C s 130 1.435124 5 C s 44 1.362480 2 C px 153 0.895972 5 C dzz 45 -0.876566 2 C py 29 -0.870162 1 C dzz 148 0.843283 5 C dxx 27 -0.817074 1 C dyy Vector 107 Occ=0.000000D+00 E= 9.394819D-01 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.497981 9 H px 221 -0.498107 12 H px 163 0.489611 6 H pz 243 -0.485708 14 H pz 182 0.476562 8 H py 202 -0.474665 10 H py 211 -0.229935 11 H px 231 0.230127 13 H px 173 -0.218172 7 H pz 172 -0.178177 7 H py Vector 108 Occ=0.000000D+00 E= 9.976599D-01 MO Center= -3.1D-01, -6.2D-01, 5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 5.582716 4 C s 10 -5.017386 1 C s 101 -1.734570 4 C s 6 1.558253 1 C s 122 -1.275740 4 C dyy 40 -1.244154 2 C px 27 1.213465 1 C dyy 108 -1.066719 4 C pz 42 -0.999738 2 C pz 236 0.944426 14 H s Vector 109 Occ=0.000000D+00 E= 9.977023D-01 MO Center= -2.8D-01, -6.7D-01, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.120306 5 C s 10 -3.549272 1 C s 105 -2.569964 4 C s 130 -1.900787 5 C s 153 -1.259410 5 C dzz 148 -1.162925 5 C dxx 136 1.146477 5 C py 6 1.102416 1 C s 119 1.102085 4 C dxx 29 1.093232 1 C dzz Vector 110 Occ=0.000000D+00 E= 1.020023D+00 MO Center= -3.5D-02, -7.6D-02, 6.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 8.290652 3 Cl s 41 -4.313523 2 C py 42 3.522343 2 C pz 63 -2.571232 3 Cl s 40 -1.960293 2 C px 43 -1.961628 2 C s 78 -1.809396 3 Cl py 39 -1.653623 2 C s 105 -1.653183 4 C s 10 -1.641179 1 C s Vector 111 Occ=0.000000D+00 E= 1.023532D+00 MO Center= -2.2D-01, -4.0D-01, 4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.006496 4 C s 40 -5.317067 2 C px 42 -5.032403 2 C pz 10 -4.757943 1 C s 109 4.045102 4 C s 108 -3.508885 4 C pz 14 -3.200901 1 C s 11 -2.711102 1 C px 135 1.705557 5 C px 41 -1.688583 2 C py Vector 112 Occ=0.000000D+00 E= 1.023561D+00 MO Center= -2.0D-01, -5.2D-01, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.212557 5 C s 41 4.845158 2 C py 40 -4.683493 2 C px 10 -4.189078 1 C s 138 4.182105 5 C s 136 3.468501 5 C py 42 3.323844 2 C pz 14 -2.819404 1 C s 11 -2.387530 1 C px 105 -2.025120 4 C s Vector 113 Occ=0.000000D+00 E= 1.061723D+00 MO Center= -2.9D-01, -6.4D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.963833 4 C s 14 -4.835796 1 C s 46 -4.578850 2 C pz 105 3.622976 4 C s 44 -3.490890 2 C px 138 -3.126478 5 C s 10 -2.200213 1 C s 45 -2.140565 2 C py 13 -2.107146 1 C pz 101 -2.079547 4 C s Vector 114 Occ=0.000000D+00 E= 1.061745D+00 MO Center= -1.0D-01, -2.3D-01, 6.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.391760 5 C s 14 -6.403025 1 C s 44 -4.620872 2 C px 45 3.607251 2 C py 134 3.365750 5 C s 10 -2.915866 1 C s 12 1.924052 1 C py 130 -1.929996 5 C s 46 1.837930 2 C pz 106 -1.814697 4 C px Vector 115 Occ=0.000000D+00 E= 1.106840D+00 MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 2.826115 4 C px 135 -2.828741 5 C px 13 2.684671 1 C pz 12 2.186629 1 C py 157 2.127790 6 H s 177 -2.128531 8 H s 187 -2.128345 9 H s 197 2.127592 10 H s 217 2.128013 12 H s 237 -2.128389 14 H s Vector 116 Occ=0.000000D+00 E= 1.110233D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.982246 2 C s 10 -3.793746 1 C s 105 -3.793993 4 C s 134 -3.796328 5 C s 43 -3.082122 2 C s 41 2.989699 2 C py 35 -2.625639 2 C s 42 -2.439665 2 C pz 80 2.150468 3 Cl s 64 -1.904214 3 Cl s Vector 117 Occ=0.000000D+00 E= 1.130670D+00 MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.074687 2 C s 39 6.544216 2 C s 10 -6.375706 1 C s 105 -6.377873 4 C s 134 -6.377131 5 C s 45 -6.149385 2 C py 14 -5.864716 1 C s 109 -5.862913 4 C s 138 -5.865235 5 C s 80 5.404655 3 Cl s Vector 118 Occ=0.000000D+00 E= 1.188035D+00 MO Center= -6.1D-02, -4.8D-01, 4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 10.513405 4 C s 134 -8.674858 5 C s 109 5.811205 4 C s 138 -4.795157 5 C s 46 -3.974197 2 C pz 101 -3.892409 4 C s 130 3.211739 5 C s 119 -2.955562 4 C dxx 45 -2.890425 2 C py 148 2.748249 5 C dxx Vector 119 Occ=0.000000D+00 E= 1.188039D+00 MO Center= -3.7D-01, -4.7D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.080453 1 C s 134 -7.128445 5 C s 14 6.124636 1 C s 44 4.625950 2 C px 6 -4.102186 1 C s 105 -3.944738 4 C s 138 -3.940878 5 C s 29 -3.057919 1 C dzz 27 -2.749516 1 C dyy 130 2.639793 5 C s Vector 120 Occ=0.000000D+00 E= 1.197817D+00 MO Center= 3.0D-01, -7.2D-01, 4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.687055 5 C s 134 2.624234 5 C s 109 -2.319160 4 C s 105 -2.267341 4 C s 225 2.130834 13 H s 137 -2.020272 5 C pz 227 -2.025154 13 H s 107 -1.926338 4 C py 205 -1.837961 11 H s 207 1.746848 11 H s Vector 121 Occ=0.000000D+00 E= 1.197826D+00 MO Center= -7.5D-01, -2.5D-01, 3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.891039 1 C s 10 2.826126 1 C s 12 2.481644 1 C py 165 2.291390 7 H s 167 -2.177670 7 H s 13 -1.957276 1 C pz 109 -1.764043 4 C s 107 -1.752305 4 C py 44 1.720922 2 C px 105 -1.722074 4 C s Vector 122 Occ=0.000000D+00 E= 1.239863D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -2.165332 5 C s 106 2.076813 4 C px 138 2.003663 5 C s 10 1.800150 1 C s 130 1.715361 5 C s 14 -1.671482 1 C s 40 -1.616388 2 C px 107 -1.534389 4 C py 12 -1.514729 1 C py 151 1.510257 5 C dyy Vector 123 Occ=0.000000D+00 E= 1.239876D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.293827 4 C s 109 -2.119083 4 C s 13 -1.908359 1 C pz 135 -1.854379 5 C px 101 -1.816018 4 C s 124 -1.675079 4 C dzz 137 -1.683448 5 C pz 42 1.621390 2 C pz 10 -1.463590 1 C s 14 1.346239 1 C s Vector 124 Occ=0.000000D+00 E= 1.252694D+00 MO Center= -1.6D-01, -3.4D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.754224 2 C s 64 -8.279305 3 Cl s 39 8.227074 2 C s 80 -6.515080 3 Cl s 10 -5.620146 1 C s 105 -5.615997 4 C s 134 -5.615912 5 C s 14 -5.250476 1 C s 109 -5.247590 4 C s 138 -5.252823 5 C s Vector 125 Occ=0.000000D+00 E= 1.277101D+00 MO Center= -2.6D-01, -5.0D-01, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.731541 4 C s 10 -5.912780 1 C s 40 -3.460527 2 C px 42 -3.424490 2 C pz 108 -3.062698 4 C pz 11 -2.613588 1 C px 44 1.948523 2 C px 46 1.927670 2 C pz 134 -1.818906 5 C s 149 1.626984 5 C dxy Vector 126 Occ=0.000000D+00 E= 1.277107D+00 MO Center= -2.5D-01, -6.3D-01, 3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.882524 5 C s 10 -5.514731 1 C s 40 -3.226444 2 C px 41 3.203030 2 C py 136 2.906153 5 C py 11 -2.436948 1 C px 105 -2.362330 4 C s 42 2.122425 2 C pz 44 1.814142 2 C px 45 -1.802741 2 C py Vector 127 Occ=0.000000D+00 E= 1.283338D+00 MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 42.251566 2 C s 80 -12.384447 3 Cl s 14 -8.754053 1 C s 109 -8.757359 4 C s 138 -8.754521 5 C s 10 -8.597254 1 C s 105 -8.602629 4 C s 134 -8.597191 5 C s 39 8.480976 2 C s 41 -2.906571 2 C py Vector 128 Occ=0.000000D+00 E= 1.313508D+00 MO Center= -3.4D-01, -7.5D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.642324 2 C s 14 -9.184587 1 C s 109 -9.189695 4 C s 138 -9.184599 5 C s 35 3.486966 2 C s 108 2.812327 4 C pz 136 -2.817741 5 C py 11 -2.730782 1 C px 53 2.234184 2 C dxx 80 -2.137117 3 Cl s Vector 129 Occ=0.000000D+00 E= 1.326582D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -1.985914 6 H s 176 1.987494 8 H s 186 1.987528 9 H s 196 -1.987349 10 H s 216 -1.987363 12 H s 236 1.986128 14 H s 106 1.927636 4 C px 135 -1.923588 5 C px 13 1.829828 1 C pz 12 1.488367 1 C py Vector 130 Occ=0.000000D+00 E= 1.332063D+00 MO Center= -2.3D-01, -8.7D-01, -3.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.333132 5 C s 134 2.979186 5 C s 14 -2.448538 1 C s 10 -2.185318 1 C s 226 -2.079259 13 H s 137 1.747236 5 C pz 166 1.523994 7 H s 12 1.429262 1 C py 150 1.400335 5 C dxz 135 -1.334714 5 C px Vector 131 Occ=0.000000D+00 E= 1.332088D+00 MO Center= -2.3D-01, -1.4D-01, 8.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.339484 4 C s 105 2.977861 4 C s 14 -2.434284 1 C s 10 -2.175745 1 C s 206 -2.079898 11 H s 107 -1.796621 4 C py 166 1.520202 7 H s 120 -1.466775 4 C dxy 28 -1.333127 1 C dyz 54 1.329298 2 C dxy Vector 132 Occ=0.000000D+00 E= 1.348193D+00 MO Center= -2.7D-01, -5.9D-01, 4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 12.170079 5 C s 14 -9.758960 1 C s 134 6.952404 5 C s 10 -5.574417 1 C s 44 -3.165339 2 C px 45 2.695170 2 C py 130 -2.690582 5 C s 226 -2.559182 13 H s 11 -2.508637 1 C px 109 -2.406011 4 C s Vector 133 Occ=0.000000D+00 E= 1.348213D+00 MO Center= -2.6D-01, -5.6D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.656563 4 C s 14 -8.419122 1 C s 105 7.232089 4 C s 10 -4.810050 1 C s 138 -4.249020 5 C s 46 -3.211045 2 C pz 101 -2.799246 4 C s 44 -2.727193 2 C px 206 -2.662995 11 H s 108 -2.552829 4 C pz Vector 134 Occ=0.000000D+00 E= 1.437608D+00 MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.769268 5 C dxy 121 1.642380 4 C dxz 106 1.282330 4 C px 135 -1.280450 5 C px 13 1.217806 1 C pz 26 -1.185066 1 C dxz 152 1.145733 5 C dyz 12 0.992484 1 C py 25 -0.967259 1 C dxy 137 -0.894728 5 C pz Vector 135 Occ=0.000000D+00 E= 1.443666D+00 MO Center= -2.1D-01, -4.9D-01, 7.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.698190 4 C s 14 -2.821590 1 C s 205 2.531655 11 H s 120 -2.426582 4 C dxy 135 -2.241866 5 C px 12 -2.188436 1 C py 46 -2.136786 2 C pz 155 2.121815 6 H s 235 2.104583 14 H s 28 -1.999025 1 C dyz Vector 136 Occ=0.000000D+00 E= 1.443685D+00 MO Center= -3.7D-01, -7.9D-01, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.338441 5 C s 14 -3.794945 1 C s 150 2.357977 5 C dxz 225 2.339580 13 H s 28 -2.196557 1 C dyz 13 2.160500 1 C pz 44 -2.160953 2 C px 106 -2.168862 4 C px 165 -2.045313 7 H s 175 1.983147 8 H s Vector 137 Occ=0.000000D+00 E= 1.461876D+00 MO Center= -1.3D-01, -2.9D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.892556 4 C s 10 -5.398460 1 C s 101 -5.422692 4 C s 122 -4.266447 4 C dyy 124 -3.792138 4 C dzz 119 -3.578249 4 C dxx 134 -3.499934 5 C s 6 3.291555 1 C s 42 3.293316 2 C pz 27 2.904016 1 C dyy Vector 138 Occ=0.000000D+00 E= 1.461899D+00 MO Center= -1.4D-01, -3.1D-01, 2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.254037 5 C s 10 -7.152705 1 C s 130 -5.032650 5 C s 6 4.362170 1 C s 153 -4.205433 5 C dzz 151 -3.541247 5 C dyy 29 3.376550 1 C dzz 40 3.324723 2 C px 24 3.139274 1 C dxx 148 -3.052997 5 C dxx Vector 139 Occ=0.000000D+00 E= 1.519390D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.019492 3 Cl s 165 -2.729811 7 H s 205 -2.728783 11 H s 225 -2.729690 13 H s 39 -2.697886 2 C s 43 2.249288 2 C s 151 1.977209 5 C dyy 41 -1.905175 2 C py 166 -1.892636 7 H s 206 -1.892200 11 H s Vector 140 Occ=0.000000D+00 E= 1.537118D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.047861 2 C s 10 5.018485 1 C s 105 5.021463 4 C s 134 5.017547 5 C s 6 -4.192388 1 C s 101 -4.194259 4 C s 130 -4.192797 5 C s 153 -3.160848 5 C dzz 122 -3.085685 4 C dyy 24 -2.971761 1 C dxx Vector 141 Occ=0.000000D+00 E= 1.567044D+00 MO Center= -2.7D-01, -3.7D-01, 7.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.173124 4 C s 14 -5.244354 1 C s 108 3.074944 4 C pz 123 -2.892144 4 C dyz 205 -2.766753 11 H s 206 -2.428950 11 H s 112 -2.288693 4 C pz 26 2.074585 1 C dxz 121 -2.054825 4 C dxz 165 2.022628 7 H s Vector 142 Occ=0.000000D+00 E= 1.567061D+00 MO Center= -2.7D-01, -8.1D-01, 2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.173305 5 C s 14 -5.260853 1 C s 136 -3.215730 5 C py 225 -2.764727 13 H s 152 -2.494474 5 C dyz 226 -2.427470 13 H s 25 -2.325718 1 C dxy 140 2.118168 5 C py 165 2.026862 7 H s 11 1.981650 1 C px Vector 143 Occ=0.000000D+00 E= 1.574917D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.082926 6 H s 175 -2.082262 8 H s 185 -2.083658 9 H s 195 2.082528 10 H s 215 2.082384 12 H s 235 -2.082451 14 H s 26 1.466095 1 C dxz 119 -1.327709 4 C dxx 148 1.326625 5 C dxx 153 -1.263113 5 C dzz Vector 144 Occ=0.000000D+00 E= 1.596010D+00 MO Center= -6.1D-01, -7.7D-01, 2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.841801 1 C s 138 -5.464493 5 C s 10 4.809021 1 C s 134 -4.413516 5 C s 55 2.466987 2 C dxz 176 -2.426933 8 H s 26 2.399657 1 C dxz 216 2.289524 12 H s 11 -2.169522 1 C px 215 2.094231 12 H s Vector 145 Occ=0.000000D+00 E= 1.596026D+00 MO Center= 7.9D-02, -3.6D-01, 9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.529927 4 C s 105 5.325575 4 C s 138 -3.629352 5 C s 134 -2.961212 5 C s 14 -2.899595 1 C s 54 2.612146 2 C dxy 196 -2.485754 10 H s 186 -2.425639 9 H s 25 2.380787 1 C dxy 10 -2.364382 1 C s Vector 146 Occ=0.000000D+00 E= 1.598812D+00 MO Center= -1.6D-01, -3.7D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 35.931477 2 C s 39 -11.422144 2 C s 80 -10.868563 3 Cl s 105 4.884227 4 C s 134 4.905834 5 C s 10 4.857369 1 C s 35 4.825769 2 C s 14 -4.367563 1 C s 53 4.343122 2 C dxx 109 -4.338696 4 C s Vector 147 Occ=0.000000D+00 E= 1.668538D+00 MO Center= -2.3D-01, -4.9D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.300654 5 C s 14 -5.481248 1 C s 134 4.695492 5 C s 10 -3.523180 1 C s 130 3.276170 5 C s 55 2.996157 2 C dxz 40 -2.634013 2 C px 6 -2.458549 1 C s 225 -2.451046 13 H s 121 2.436875 4 C dxz Vector 148 Occ=0.000000D+00 E= 1.668567D+00 MO Center= -2.3D-01, -5.2D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.413611 4 C s 14 -5.246069 1 C s 105 4.748353 4 C s 10 -3.387811 1 C s 101 3.325978 4 C s 42 -2.737930 2 C pz 54 -2.720235 2 C dxy 40 -2.532375 2 C px 149 -2.507406 5 C dxy 205 -2.475657 11 H s Vector 149 Occ=0.000000D+00 E= 1.672813D+00 MO Center= -1.6D-01, -3.4D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.813303 2 C s 43 -5.338303 2 C s 14 5.192289 1 C s 138 5.180495 5 C s 109 5.120692 4 C s 80 -3.817898 3 Cl s 53 -3.578580 2 C dxx 35 -3.396034 2 C s 64 -3.287198 3 Cl s 58 -2.799708 2 C dzz Vector 150 Occ=0.000000D+00 E= 1.713700D+00 MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 31.249798 2 C s 35 -7.623868 2 C s 56 -6.038641 2 C dyy 58 -5.531643 2 C dzz 105 -5.175605 4 C s 134 -5.052253 5 C s 10 -5.023218 1 C s 53 -4.878666 2 C dxx 109 3.382589 4 C s 138 3.243868 5 C s Vector 151 Occ=0.000000D+00 E= 1.715068D+00 MO Center= -1.7D-01, -4.3D-01, 9.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -8.632260 4 C s 105 8.098921 4 C s 14 5.111374 1 C s 10 -4.830990 1 C s 101 -4.602165 4 C s 119 -4.056363 4 C dxx 138 3.634073 5 C s 122 -3.510987 4 C dyy 134 -3.442510 5 C s 29 3.187650 1 C dzz Vector 152 Occ=0.000000D+00 E= 1.715113D+00 MO Center= -4.5D-01, -9.1D-01, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -7.931727 5 C s 134 7.460150 5 C s 14 7.086831 1 C s 10 -6.666026 1 C s 130 -4.225858 5 C s 148 -4.051465 5 C dxx 6 3.772639 1 C s 27 3.675416 1 C dyy 155 -2.887165 6 H s 153 -2.854596 5 C dzz Vector 153 Occ=0.000000D+00 E= 1.832901D+00 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 17.304331 3 Cl s 39 -10.722854 2 C s 80 -8.136826 3 Cl s 93 -5.476844 3 Cl dyy 95 -5.404724 3 Cl dzz 90 -5.306104 3 Cl dxx 43 -4.565040 2 C s 14 3.567572 1 C s 109 3.563397 4 C s 138 3.566443 5 C s Vector 154 Occ=0.000000D+00 E= 2.349524D+00 MO Center= 3.7D-01, 9.7D-01, -8.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.728052 1 C s 74 2.018223 3 Cl px 138 -2.026109 5 C s 71 -1.761286 3 Cl px 109 -1.702089 4 C s 44 1.659078 2 C px 77 -1.203504 3 Cl px 40 -0.971060 2 C px 15 0.851821 1 C px 6 -0.728567 1 C s Vector 155 Occ=0.000000D+00 E= 2.349532D+00 MO Center= 5.0D-01, 9.4D-01, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.322099 4 C s 138 -3.135097 5 C s 76 -1.681536 3 Cl pz 73 1.467450 3 Cl pz 46 -1.382670 2 C pz 75 -1.325164 3 Cl py 72 1.156461 3 Cl py 45 -1.089058 2 C py 79 1.002700 3 Cl pz 42 0.809138 2 C pz Vector 156 Occ=0.000000D+00 E= 2.440386D+00 MO Center= 4.0D-01, 8.7D-01, -7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.276089 4 C s 138 -3.703310 5 C s 105 3.220081 4 C s 14 -2.571754 1 C s 46 -1.895510 2 C pz 134 -1.900576 5 C s 10 -1.319856 1 C s 45 -1.126748 2 C py 101 -1.126891 4 C s 86 0.992774 3 Cl dxz Vector 157 Occ=0.000000D+00 E= 2.440393D+00 MO Center= 3.9D-01, 8.7D-01, -7.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.761583 1 C s 138 -5.109419 5 C s 10 2.956442 1 C s 134 -2.621786 5 C s 44 2.056250 2 C px 45 -1.179012 2 C py 6 -1.034621 1 C s 40 1.025443 2 C px 11 0.989933 1 C px 130 0.917705 5 C s Vector 158 Occ=0.000000D+00 E= 2.531083D+00 MO Center= 4.2D-01, 9.3D-01, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.639086 2 C s 80 -4.502980 3 Cl s 45 1.970768 2 C py 75 -1.690096 3 Cl py 41 -1.628879 2 C py 46 -1.607111 2 C pz 64 -1.419845 3 Cl s 76 1.378323 3 Cl pz 39 1.350155 2 C s 42 1.330279 2 C pz Vector 159 Occ=0.000000D+00 E= 2.532515D+00 MO Center= 2.5D-01, 4.6D-01, -5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.638590 2 C px 41 -1.476634 2 C py 130 -1.437382 5 C s 235 1.224293 14 H s 86 1.167919 3 Cl dxz 215 1.111472 12 H s 6 1.095273 1 C s 92 -1.024072 3 Cl dxz 155 -1.022802 6 H s 44 0.929265 2 C px Vector 160 Occ=0.000000D+00 E= 2.532524D+00 MO Center= 2.7D-01, 6.7D-01, -3.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.687068 2 C pz 40 1.537279 2 C px 101 -1.462006 4 C s 195 1.232562 10 H s 85 -1.192473 3 Cl dxy 185 1.143781 9 H s 91 1.048913 3 Cl dxy 6 1.026873 1 C s 175 -0.976283 8 H s 46 0.963491 2 C pz Vector 161 Occ=0.000000D+00 E= 2.676392D+00 MO Center= -1.4D-01, -5.8D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 235 -2.268578 14 H s 215 2.130225 12 H s 205 -1.829718 11 H s 105 -1.757442 4 C s 155 -1.742967 6 H s 165 1.517869 7 H s 10 1.457833 1 C s 44 -1.465043 2 C px 46 -1.307061 2 C pz 12 1.198784 1 C py Vector 162 Occ=0.000000D+00 E= 2.676404D+00 MO Center= -2.4D-01, -2.5D-01, 5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.236192 10 H s 175 2.001699 8 H s 185 -1.926888 9 H s 225 1.932174 13 H s 134 1.855379 5 C s 155 -1.453565 6 H s 45 -1.310004 2 C py 13 1.259284 1 C pz 165 -1.235647 7 H s 138 -1.219368 5 C s Vector 163 Occ=0.000000D+00 E= 2.746733D+00 MO Center= 9.0D-02, 2.0D-01, -1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.243580 2 C s 64 -4.025155 3 Cl s 80 -3.164346 3 Cl s 43 2.026366 2 C s 41 1.678100 2 C py 94 1.386922 3 Cl dyz 42 -1.368640 2 C pz 57 -1.315852 2 C dyz 75 1.077842 3 Cl py 63 1.011982 3 Cl s Vector 164 Occ=0.000000D+00 E= 2.795234D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.202828 2 C s 64 -7.022957 3 Cl s 39 -3.222109 2 C s 14 -2.826489 1 C s 109 -2.826547 4 C s 138 -2.828065 5 C s 41 1.942226 2 C py 63 1.813587 3 Cl s 165 1.789560 7 H s 205 1.788451 11 H s Vector 165 Occ=0.000000D+00 E= 2.869644D+00 MO Center= -9.5D-02, -4.7D-01, 7.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 5.138772 5 C s 14 -3.295700 1 C s 155 -2.009266 6 H s 235 1.872755 14 H s 109 -1.844451 4 C s 185 -1.728250 9 H s 134 -1.508367 5 C s 215 1.485163 12 H s 12 1.017442 1 C py 10 0.967610 1 C s Vector 166 Occ=0.000000D+00 E= 2.869677D+00 MO Center= -1.8D-01, -1.5D-01, 4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.872312 4 C s 14 -4.032816 1 C s 175 -2.077513 8 H s 195 2.016421 10 H s 215 -1.461218 12 H s 105 -1.431860 4 C s 10 1.184785 1 C s 185 1.164895 9 H s 40 1.031432 2 C px 13 -1.015627 1 C pz Vector 167 Occ=0.000000D+00 E= 2.904906D+00 MO Center= -2.1D-01, -4.7D-01, 4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 -2.200349 10 H s 175 2.187538 8 H s 185 2.187476 9 H s 215 -2.169267 12 H s 155 -2.112471 6 H s 235 2.109717 14 H s 106 2.087989 4 C px 135 -2.020627 5 C px 13 2.000703 1 C pz 110 -1.614766 4 C px Vector 168 Occ=0.000000D+00 E= 2.905710D+00 MO Center= -5.7D-02, -4.7D-01, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.197195 5 C s 225 2.349250 13 H s 134 -1.887840 5 C s 109 -1.722526 4 C s 41 -1.668352 2 C py 14 -1.567913 1 C s 137 -1.451833 5 C pz 42 -1.433433 2 C pz 205 -1.261122 11 H s 227 -1.187824 13 H s Vector 169 Occ=0.000000D+00 E= 2.905734D+00 MO Center= -2.5D-01, -2.0D-01, 3.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.835522 1 C s 109 -2.751256 4 C s 165 2.082757 7 H s 40 -2.039825 2 C px 205 -2.021368 11 H s 10 -1.670082 1 C s 105 1.618971 4 C s 42 -1.364766 2 C pz 107 -1.251753 4 C py 44 1.202867 2 C px Vector 170 Occ=0.000000D+00 E= 2.908477D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.721497 2 C s 138 -4.071655 5 C s 14 -4.036518 1 C s 109 -4.032297 4 C s 225 -2.480592 13 H s 165 -2.453847 7 H s 205 -2.451628 11 H s 64 -2.282389 3 Cl s 134 1.715793 5 C s 10 1.695700 1 C s Vector 171 Occ=0.000000D+00 E= 3.129657D+00 MO Center= -2.6D-01, -6.5D-01, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.749716 1 C s 105 -4.333534 4 C s 14 -3.032065 1 C s 165 -3.031442 7 H s 109 2.766495 4 C s 205 2.766041 11 H s 40 1.882512 2 C px 215 1.826391 12 H s 185 1.740879 9 H s 235 -1.684713 14 H s Vector 172 Occ=0.000000D+00 E= 3.129671D+00 MO Center= -3.1D-01, -5.9D-01, 5.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 5.244099 5 C s 138 -3.349186 5 C s 225 -3.347234 13 H s 105 -2.981511 4 C s 10 -2.260895 1 C s 175 1.976804 8 H s 195 1.960990 10 H s 109 1.904341 4 C s 205 1.904356 11 H s 41 1.508291 2 C py Vector 173 Occ=0.000000D+00 E= 3.183551D+00 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.995485 2 C s 64 2.432630 3 Cl s 80 -1.968921 3 Cl s 155 1.613150 6 H s 175 1.618757 8 H s 185 1.614800 9 H s 195 1.619047 10 H s 215 1.613821 12 H s 235 1.612719 14 H s 10 -1.536497 1 C s Vector 174 Occ=0.000000D+00 E= 3.190781D+00 MO Center= -2.5D-01, -3.7D-01, 6.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.328908 6 H s 235 1.230814 14 H s 123 1.138530 4 C dyz 185 -1.066384 9 H s 105 1.054446 4 C s 109 -0.952215 4 C s 42 -0.926487 2 C pz 205 0.904943 11 H s 25 0.878138 1 C dxy 40 -0.878613 2 C px Vector 175 Occ=0.000000D+00 E= 3.190790D+00 MO Center= -2.6D-01, -7.5D-01, 2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.323693 8 H s 195 1.219981 10 H s 215 -1.081253 12 H s 134 1.055983 5 C s 138 -0.949586 5 C s 152 0.917755 5 C dyz 225 0.904108 13 H s 40 -0.888809 2 C px 26 -0.846473 1 C dxz 41 0.835199 2 C py Vector 176 Occ=0.000000D+00 E= 3.269483D+00 MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.039740 6 H s 175 -1.040561 8 H s 185 -1.040610 9 H s 195 1.040942 10 H s 215 1.040509 12 H s 235 -1.039461 14 H s 153 -0.813868 5 C dzz 119 -0.808348 4 C dxx 148 0.807785 5 C dxx 27 -0.767311 1 C dyy Vector 177 Occ=0.000000D+00 E= 3.354420D+00 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.008472 2 C s 14 -1.872273 1 C s 109 -1.872258 4 C s 138 -1.871453 5 C s 10 -1.787126 1 C s 105 -1.788212 4 C s 134 -1.788163 5 C s 64 1.677354 3 Cl s 35 1.377899 2 C s 155 1.179051 6 H s Vector 178 Occ=0.000000D+00 E= 3.404753D+00 MO Center= -1.6D-01, -1.0D+00, 9.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.281567 5 C s 10 -5.206855 1 C s 136 3.100678 5 C py 105 -3.076094 4 C s 41 2.900765 2 C py 40 -2.594790 2 C px 11 -2.293815 1 C px 42 2.106178 2 C pz 138 1.847865 5 C s 130 -1.832218 5 C s Vector 179 Occ=0.000000D+00 E= 3.404763D+00 MO Center= -4.1D-01, -2.3D-01, 9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.785527 4 C s 10 -6.555907 1 C s 40 -3.266250 2 C px 108 -3.115224 4 C pz 11 -2.890029 1 C px 42 -2.861627 2 C pz 109 1.738573 4 C s 101 -1.727703 4 C s 122 -1.497454 4 C dyy 14 -1.463969 1 C s Vector 180 Occ=0.000000D+00 E= 3.434292D+00 MO Center= -2.4D-01, -7.2D-01, 2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.857407 12 H s 235 2.814949 14 H s 130 -2.473359 5 C s 225 2.384273 13 H s 175 -2.051864 8 H s 155 -1.910594 6 H s 148 -1.768710 5 C dxx 6 1.727906 1 C s 165 -1.665304 7 H s 27 1.429116 1 C dyy Vector 181 Occ=0.000000D+00 E= 3.434336D+00 MO Center= -2.7D-01, -4.0D-01, 6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.808392 9 H s 195 2.750907 10 H s 101 -2.420791 4 C s 205 2.336948 11 H s 155 -2.197237 6 H s 175 -2.064285 8 H s 6 1.855575 1 C s 165 -1.791186 7 H s 119 -1.747379 4 C dxx 29 1.638326 1 C dzz Vector 182 Occ=0.000000D+00 E= 3.488714D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.781811 6 H s 175 -1.781947 8 H s 185 -1.781502 9 H s 195 1.781214 10 H s 215 1.782860 12 H s 235 -1.782188 14 H s 106 -1.456026 4 C px 135 1.458167 5 C px 13 -1.381727 1 C pz 102 -1.346123 4 C px Vector 183 Occ=0.000000D+00 E= 3.511456D+00 MO Center= -3.6D-01, -4.4D-01, 7.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.992598 4 C s 14 -3.387740 1 C s 205 -2.521692 11 H s 165 2.135437 7 H s 13 -1.674690 1 C pz 40 1.542447 2 C px 44 -1.424381 2 C px 206 -1.344143 11 H s 42 1.336569 2 C pz 9 -1.280907 1 C pz Vector 184 Occ=0.000000D+00 E= 3.511500D+00 MO Center= -2.3D-01, -8.5D-01, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.262809 5 C s 225 -2.688686 13 H s 14 -2.660089 1 C s 165 1.678469 7 H s 12 1.660883 1 C py 109 -1.600161 4 C s 136 -1.514768 5 C py 132 -1.454112 5 C py 226 -1.433619 13 H s 41 -1.365942 2 C py Vector 185 Occ=0.000000D+00 E= 3.522497D+00 MO Center= -2.1D-01, -4.5D-01, 3.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.953013 2 C s 43 4.261716 2 C s 109 -2.653218 4 C s 10 -2.633677 1 C s 14 -2.643143 1 C s 105 -2.636359 4 C s 134 -2.633381 5 C s 138 -2.643549 5 C s 41 2.119819 2 C py 42 -1.731461 2 C pz Vector 186 Occ=0.000000D+00 E= 3.549167D+00 MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.098673 4 C s 42 -1.693820 2 C pz 40 -1.433431 2 C px 10 -1.384481 1 C s 155 1.254085 6 H s 185 -1.101078 9 H s 235 1.094678 14 H s 205 -1.032126 11 H s 120 1.024141 4 C dxy 101 1.017177 4 C s Vector 187 Occ=0.000000D+00 E= 3.549189D+00 MO Center= -2.7D-01, -6.0D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.010338 5 C s 40 -1.667177 2 C px 10 -1.616897 1 C s 41 1.417607 2 C py 175 1.267147 8 H s 215 -1.183811 12 H s 150 -1.002810 5 C dxz 225 -0.991505 13 H s 195 0.985310 10 H s 102 -0.978319 4 C px Vector 188 Occ=0.000000D+00 E= 3.559984D+00 MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.588903 2 C s 39 8.050338 2 C s 80 -4.888105 3 Cl s 10 -3.542597 1 C s 105 -3.537173 4 C s 134 -3.544541 5 C s 14 -2.924815 1 C s 109 -2.922964 4 C s 138 -2.926175 5 C s 11 -2.291638 1 C px Vector 189 Occ=0.000000D+00 E= 3.599916D+00 MO Center= -2.3D-01, -5.3D-01, 2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.102278 4 C s 14 -2.050693 1 C s 205 1.753896 11 H s 135 -1.578770 5 C px 46 -1.489033 2 C pz 101 -1.457265 4 C s 12 -1.392226 1 C py 42 1.386415 2 C pz 8 -1.378898 1 C py 235 1.377525 14 H s Vector 190 Occ=0.000000D+00 E= 3.599949D+00 MO Center= -1.9D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.974332 5 C s 14 -2.398140 1 C s 225 1.681379 13 H s 106 -1.561091 4 C px 44 -1.469544 2 C px 13 1.410038 1 C pz 130 -1.397250 5 C s 9 1.374459 1 C pz 195 1.378874 10 H s 40 1.367778 2 C px Vector 191 Occ=0.000000D+00 E= 3.669609D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.662863 2 C s 43 -2.920610 2 C s 35 -2.194556 2 C s 165 -1.907227 7 H s 205 -1.907161 11 H s 225 -1.907124 13 H s 53 -1.738290 2 C dxx 57 -1.591970 2 C dyz 58 -1.291741 2 C dzz 103 -1.268525 4 C py Vector 192 Occ=0.000000D+00 E= 3.690317D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.400537 1 C dxz 25 1.140221 1 C dxy 102 -1.123272 4 C px 131 1.120282 5 C px 9 -1.066001 1 C pz 121 -1.005996 4 C dxz 123 0.970347 4 C dyz 149 -0.947359 5 C dxy 8 -0.866319 1 C py 152 -0.824606 5 C dyz Vector 193 Occ=0.000000D+00 E= 3.693385D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.997339 2 C s 35 2.860960 2 C s 39 -2.462682 2 C s 53 2.229564 2 C dxx 165 -2.073499 7 H s 205 -2.072409 11 H s 225 -2.075120 13 H s 57 1.942374 2 C dyz 132 -1.951258 5 C py 104 1.836258 4 C pz Vector 194 Occ=0.000000D+00 E= 3.720279D+00 MO Center= -1.9D-01, -4.4D-01, 4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.933013 9 H s 195 2.930661 10 H s 105 -2.544391 4 C s 123 -1.955512 4 C dyz 215 -1.695552 12 H s 175 -1.662476 8 H s 119 -1.443145 4 C dxx 26 1.350159 1 C dxz 103 -1.354435 4 C py 152 1.330309 5 C dyz Vector 195 Occ=0.000000D+00 E= 3.720331D+00 MO Center= -2.3D-01, -4.8D-01, 3.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.667798 6 H s 235 -2.650720 14 H s 175 2.427097 8 H s 215 -2.401975 12 H s 10 -2.210650 1 C s 134 2.192422 5 C s 25 1.626162 1 C dxy 28 -1.448218 1 C dyz 148 1.376655 5 C dxx 8 -1.232159 1 C py Vector 196 Occ=0.000000D+00 E= 3.736922D+00 MO Center= -2.1D-01, -4.5D-01, 3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 2.514771 11 H s 54 2.373800 2 C dxy 165 -2.041466 7 H s 101 -1.849937 4 C s 175 -1.696580 8 H s 195 1.540499 10 H s 57 1.513377 2 C dyz 6 1.502861 1 C s 48 -1.402505 2 C dxy 215 -1.395355 12 H s Vector 197 Occ=0.000000D+00 E= 3.736953D+00 MO Center= -2.1D-01, -4.6D-01, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.628036 2 C dxz 225 -2.630088 13 H s 130 1.939734 5 C s 165 1.725245 7 H s 155 1.700454 6 H s 185 1.538943 9 H s 151 1.523316 5 C dyy 49 -1.479525 2 C dxz 26 1.403955 1 C dxz 235 -1.404900 14 H s Vector 198 Occ=0.000000D+00 E= 3.787486D+00 MO Center= -7.6D-02, -7.8D-01, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.575181 2 C dzz 53 -1.546948 2 C dxx 101 -1.552900 4 C s 235 -1.519669 14 H s 215 1.448465 12 H s 6 1.428115 1 C s 27 1.310591 1 C dyy 122 -1.229781 4 C dyy 155 -1.230754 6 H s 55 1.177201 2 C dxz Vector 199 Occ=0.000000D+00 E= 3.787508D+00 MO Center= -3.7D-01, -2.0D-01, 6.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 1.719314 5 C s 195 1.548300 10 H s 56 -1.495356 2 C dyy 175 1.499215 8 H s 55 1.379952 2 C dxz 29 -1.349909 1 C dzz 54 1.355034 2 C dxy 185 -1.129184 9 H s 119 -1.079066 4 C dxx 57 -1.072244 2 C dyz Vector 200 Occ=0.000000D+00 E= 3.844737D+00 MO Center= -5.3D-01, -9.3D-01, 3.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.810888 8 H s 215 1.810450 12 H s 105 1.517704 4 C s 9 1.160359 1 C pz 26 -1.145292 1 C dxz 205 -1.116064 11 H s 153 -1.059687 5 C dzz 133 1.053014 5 C pz 42 1.019064 2 C pz 195 -0.961436 10 H s Vector 201 Occ=0.000000D+00 E= 3.844748D+00 MO Center= -1.8D-01, -6.1D-01, 9.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.601615 6 H s 235 -1.591458 14 H s 185 1.546057 9 H s 195 -1.535749 10 H s 134 1.318744 5 C s 10 -1.310916 1 C s 102 1.222186 4 C px 40 1.069731 2 C px 25 1.042749 1 C dxy 131 1.031001 5 C px Vector 202 Occ=0.000000D+00 E= 3.903901D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.576224 1 C dxz 149 -0.536439 5 C dxy 121 -0.533716 4 C dxz 25 0.470190 1 C dxy 110 -0.446779 4 C px 139 0.446931 5 C px 17 -0.424036 1 C pz 152 -0.407535 5 C dyz 157 0.401977 6 H s 177 -0.401967 8 H s Vector 203 Occ=0.000000D+00 E= 3.983140D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.843006 2 C s 80 3.667359 3 Cl s 45 -2.157931 2 C py 41 -1.936389 2 C py 57 1.785783 2 C dyz 46 1.761602 2 C pz 42 1.579025 2 C pz 10 -1.362184 1 C s 35 -1.365320 2 C s 105 -1.362769 4 C s Vector 204 Occ=0.000000D+00 E= 4.009379D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.808132 4 C px 135 -0.808385 5 C px 26 0.780670 1 C dxz 13 0.766503 1 C pz 25 0.637082 1 C dxy 12 0.625735 1 C py 121 -0.614851 4 C dxz 149 -0.593816 5 C dxy 137 -0.563391 5 C pz 123 0.538540 4 C dyz Vector 205 Occ=0.000000D+00 E= 4.026236D+00 MO Center= -2.4D-01, -5.7D-01, 2.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.099738 4 C s 14 -4.745562 1 C s 138 -2.355925 5 C s 46 -2.127019 2 C pz 105 1.946833 4 C s 44 -1.820594 2 C px 10 -1.302543 1 C s 112 -1.256435 4 C pz 185 -1.035614 9 H s 195 -1.033357 10 H s Vector 206 Occ=0.000000D+00 E= 4.026259D+00 MO Center= -2.0D-01, -3.8D-01, 5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.839193 5 C s 14 -5.459483 1 C s 44 -2.092983 2 C px 134 1.874295 5 C s 45 1.793385 2 C py 10 -1.495589 1 C s 109 -1.380494 4 C s 15 -1.115829 1 C px 140 1.102173 5 C py 46 1.027717 2 C pz Vector 207 Occ=0.000000D+00 E= 4.038110D+00 MO Center= 1.9D-01, -1.2D+00, 5.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 1.259588 5 C s 105 -0.967527 4 C s 137 0.879136 5 C pz 155 0.701821 6 H s 225 -0.691623 13 H s 135 -0.675031 5 C px 185 0.634071 9 H s 107 0.621426 4 C py 232 -0.601108 13 H py 175 -0.591290 8 H s Vector 208 Occ=0.000000D+00 E= 4.038122D+00 MO Center= -9.7D-01, -5.0D-01, 7.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.284520 1 C s 105 -0.891309 4 C s 12 -0.799281 1 C py 44 0.744156 2 C px 171 -0.717350 7 H px 165 -0.706225 7 H s 235 0.708549 14 H s 107 0.699412 4 C py 54 0.671620 2 C dxy 195 0.656376 10 H s Vector 209 Occ=0.000000D+00 E= 4.106033D+00 MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.836451 2 C s 80 -3.254942 3 Cl s 57 -1.352690 2 C dyz 137 -1.021012 5 C pz 107 0.986716 4 C py 12 0.831587 1 C py 64 0.834126 3 Cl s 51 0.821646 2 C dyz 35 0.800970 2 C s 56 0.795057 2 C dyy Vector 210 Occ=0.000000D+00 E= 4.113949D+00 MO Center= -1.8D-01, -4.9D-01, 5.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.901976 1 C s 138 -1.894862 5 C s 11 -1.444009 1 C px 136 1.415908 5 C py 10 -1.372318 1 C s 134 1.368414 5 C s 40 -1.046456 2 C px 166 -0.823186 7 H s 226 0.820051 13 H s 44 -0.790455 2 C px Vector 211 Occ=0.000000D+00 E= 4.113971D+00 MO Center= -3.3D-01, -6.2D-01, 3.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.193542 4 C s 108 1.632461 4 C pz 105 -1.582156 4 C s 138 -1.101380 5 C s 14 -1.090224 1 C s 42 0.994439 2 C pz 206 -0.949166 11 H s 101 0.874121 4 C s 11 0.830336 1 C px 134 0.795791 5 C s Vector 212 Occ=0.000000D+00 E= 4.164824D+00 MO Center= -4.8D-01, -1.0D+00, 8.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.086615 4 C px 135 -1.083204 5 C px 13 1.030844 1 C pz 12 0.840413 1 C py 137 -0.754791 5 C pz 107 -0.715603 4 C py 211 -0.578341 11 H px 231 0.576415 13 H px 173 -0.549315 7 H pz 208 0.500488 11 H px Vector 213 Occ=0.000000D+00 E= 4.168641D+00 MO Center= -1.6D-01, -6.7D-01, 6.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.996152 2 C px 14 1.983892 1 C s 10 1.803477 1 C s 138 -1.237125 5 C s 134 -1.125686 5 C s 135 1.057653 5 C px 106 1.006037 4 C px 11 0.808815 1 C px 6 -0.779092 1 C s 28 0.747000 1 C dyz Vector 214 Occ=0.000000D+00 E= 4.168652D+00 MO Center= -4.4D-01, -6.5D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -1.860831 4 C s 46 1.706806 2 C pz 105 -1.691687 4 C s 138 1.575810 5 C s 134 1.433082 5 C s 45 1.258376 2 C py 137 1.069218 5 C pz 107 0.969382 4 C py 55 -0.891537 2 C dxz 13 0.840463 1 C pz Vector 215 Occ=0.000000D+00 E= 4.186450D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.116709 3 Cl s 45 -1.672674 2 C py 80 1.587405 3 Cl s 46 1.362165 2 C pz 57 -0.983777 2 C dyz 28 0.975315 1 C dyz 150 0.932876 5 C dxz 90 -0.921405 3 Cl dxx 120 -0.908813 4 C dxy 95 -0.871766 3 Cl dzz Vector 216 Occ=0.000000D+00 E= 4.198092D+00 MO Center= -3.2D-01, -8.3D-01, 7.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.194669 5 C s 14 -0.962232 1 C s 137 0.911783 5 C pz 55 0.747687 2 C dxz 13 -0.728189 1 C pz 225 -0.662830 13 H s 26 0.657829 1 C dxz 243 -0.587765 14 H pz 12 0.584708 1 C py 240 0.555884 14 H pz Vector 217 Occ=0.000000D+00 E= 4.198117D+00 MO Center= -1.8D-01, -2.8D-01, 8.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.242030 4 C s 107 -1.008974 4 C py 14 -0.821421 1 C s 12 0.748555 1 C py 54 -0.741656 2 C dxy 205 -0.691714 11 H s 25 -0.664658 1 C dxy 202 0.649821 10 H py 199 -0.610987 10 H py 120 -0.521662 4 C dxy Vector 218 Occ=0.000000D+00 E= 4.314825D+00 MO Center= 3.9D-01, -7.0D-01, 8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.879947 4 C s 105 3.554280 4 C s 138 -3.309930 5 C s 134 -3.032914 5 C s 215 1.280650 12 H s 42 1.267233 2 C pz 185 -1.261012 9 H s 206 -1.076303 11 H s 104 1.018043 4 C pz 41 0.941461 2 C py Vector 219 Occ=0.000000D+00 E= 4.314834D+00 MO Center= -9.7D-01, -5.8D-01, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.152028 1 C s 10 3.803209 1 C s 138 -2.568408 5 C s 134 -2.352708 5 C s 109 -1.583200 4 C s 40 -1.486913 2 C px 105 -1.450764 4 C s 7 -1.249030 1 C px 235 1.214858 14 H s 155 -1.160356 6 H s Vector 220 Occ=0.000000D+00 E= 4.393600D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.069092 2 C s 39 6.020134 2 C s 64 -3.647711 3 Cl s 80 -3.240423 3 Cl s 14 -2.624872 1 C s 109 -2.624975 4 C s 138 -2.624714 5 C s 35 -2.045966 2 C s 41 -1.433974 2 C py 42 1.169775 2 C pz Vector 221 Occ=0.000000D+00 E= 4.506387D+00 MO Center= -3.0D-01, -6.6D-01, 5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -3.909197 3 Cl s 43 3.712080 2 C s 39 2.899304 2 C s 14 1.956796 1 C s 109 1.956956 4 C s 138 1.956545 5 C s 156 -1.106545 6 H s 176 -1.106691 8 H s 186 -1.106620 9 H s 196 -1.106609 10 H s Vector 222 Occ=0.000000D+00 E= 4.619131D+00 MO Center= 4.5D-01, 1.0D+00, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.160293 3 Cl s 63 6.868575 3 Cl s 43 -4.441745 2 C s 90 -4.331896 3 Cl dxx 93 -4.321711 3 Cl dyy 95 -4.326048 3 Cl dzz 62 -3.759454 3 Cl s 80 -3.726541 3 Cl s 84 -3.208851 3 Cl dxx 87 -3.189051 3 Cl dyy Vector 223 Occ=0.000000D+00 E= 4.757903D+00 MO Center= -7.2D-02, -1.0D+00, 7.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.145620 5 C s 14 -1.815628 1 C s 130 1.449605 5 C s 109 -1.330278 4 C s 132 1.190960 5 C py 151 1.161037 5 C dyy 37 1.033648 2 C py 153 1.009750 5 C dzz 41 0.995937 2 C py 148 0.902256 5 C dxx Vector 224 Occ=0.000000D+00 E= 4.757937D+00 MO Center= -4.7D-01, -1.7D-01, 8.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.863902 4 C s 14 -2.584335 1 C s 101 1.320061 4 C s 36 -1.198069 2 C px 6 -1.191101 1 C s 40 -1.154196 2 C px 104 -1.155247 4 C pz 7 -1.145755 1 C px 124 1.072247 4 C dzz 122 0.988741 4 C dyy Vector 225 Occ=0.000000D+00 E= 5.041995D+00 MO Center= -5.0D-01, -2.9D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.894581 4 C py 117 0.881967 4 C dyz 22 -0.756066 1 C dyz 8 -0.746166 1 C py 205 0.738024 11 H s 165 -0.599866 7 H s 206 -0.591440 11 H s 209 0.538563 11 H py 114 -0.532697 4 C dxy 19 0.519640 1 C dxy Vector 226 Occ=0.000000D+00 E= 5.042041D+00 MO Center= -2.5D-01, -1.4D+00, 8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.841295 5 C pz 225 -0.772640 13 H s 146 -0.744313 5 C dyz 229 -0.625429 13 H py 226 0.618861 13 H s 22 0.601747 1 C dyz 9 -0.598640 1 C pz 138 -0.522485 5 C s 165 0.506046 7 H s 144 -0.499373 5 C dxz Vector 227 Occ=0.000000D+00 E= 5.051602D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.528546 4 C px 131 -0.528350 5 C px 198 0.517309 10 H px 238 -0.517221 14 H px 9 0.501598 1 C pz 180 0.483295 8 H pz 220 -0.481641 12 H pz 20 -0.459927 1 C dxz 113 0.459625 4 C dxx 142 -0.459551 5 C dxx Vector 228 Occ=0.000000D+00 E= 5.151249D+00 MO Center= -8.7D-01, -5.7D-01, -2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.450348 4 C s 138 -1.662444 5 C s 46 -1.151189 2 C pz 55 1.082840 2 C dxz 9 1.070671 1 C pz 155 -1.040712 6 H s 54 0.990616 2 C dxy 235 -0.992120 14 H s 101 -0.940737 4 C s 8 0.822839 1 C py Vector 229 Occ=0.000000D+00 E= 5.151254D+00 MO Center= 4.9D-01, -2.7D-01, 9.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.374174 1 C s 138 -1.869956 5 C s 44 1.284462 2 C px 102 -1.163513 4 C px 185 -1.022448 9 H s 215 -0.946612 12 H s 6 -0.911810 1 C s 57 -0.864380 2 C dyz 131 -0.868662 5 C px 53 0.859850 2 C dxx Vector 230 Occ=0.000000D+00 E= 5.194190D+00 MO Center= -4.0D-01, -8.7D-01, 7.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.809274 3 Cl s 57 -1.564320 2 C dyz 64 -1.142480 3 Cl s 39 -0.997259 2 C s 165 0.961422 7 H s 205 0.960904 11 H s 225 0.961672 13 H s 28 0.951472 1 C dyz 103 0.933017 4 C py 8 0.896138 1 C py Vector 231 Occ=0.000000D+00 E= 8.817248D+00 MO Center= -6.7D-01, -8.7D-01, -7.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.720791 1 C s 134 -5.465263 5 C s 6 4.533873 1 C s 130 -4.330002 5 C s 21 -2.322901 1 C dyy 23 -2.330893 1 C dzz 18 -2.297119 1 C dxx 147 2.223569 5 C dzz 142 2.211022 5 C dxx 145 2.204307 5 C dyy Vector 232 Occ=0.000000D+00 E= 8.817252D+00 MO Center= 1.2D-01, -3.2D-01, 1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.457721 4 C s 101 5.117497 4 C s 134 -3.452221 5 C s 10 -3.007344 1 C s 130 -2.735118 5 C s 113 -2.620128 4 C dxx 116 -2.625436 4 C dyy 118 -2.600257 4 C dzz 6 -2.382567 1 C s 119 -2.285280 4 C dxx Vector 233 Occ=0.000000D+00 E= 8.837868D+00 MO Center= -1.4D-01, -3.2D-01, 2.6D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.448214 2 C s 43 -8.324841 2 C s 35 4.939401 2 C s 56 -3.063709 2 C dyy 58 -3.038040 2 C dzz 53 -3.003068 2 C dxx 50 -2.964340 2 C dyy 52 -2.962652 2 C dzz 10 -2.946721 1 C s 47 -2.960382 2 C dxx Vector 234 Occ=0.000000D+00 E= 8.869997D+00 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.487093 2 C s 39 -5.780614 2 C s 6 -3.813154 1 C s 101 -3.813440 4 C s 130 -3.814271 5 C s 10 -2.944078 1 C s 105 -2.944276 4 C s 134 -2.945492 5 C s 14 -2.608276 1 C s 109 -2.608145 4 C s Vector 235 Occ=0.000000D+00 E= 1.437576D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.356894 3 Cl s 63 4.874341 3 Cl s 61 -3.142826 3 Cl s 43 -2.832791 2 C s 84 -2.642144 3 Cl dxx 87 -2.644142 3 Cl dyy 89 -2.643295 3 Cl dzz 90 -2.115825 3 Cl dxx 93 -2.104024 3 Cl dyy 95 -2.109019 3 Cl dzz Vector 236 Occ=0.000000D+00 E= 2.614669D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.561237 3 Cl px 65 2.543361 3 Cl px 69 -2.064633 3 Cl py 66 -2.050224 3 Cl py 71 -1.842497 3 Cl px 72 1.485252 3 Cl py 70 -1.098513 3 Cl pz 67 -1.090846 3 Cl pz 138 -1.067477 5 C s 74 1.032000 3 Cl px Vector 237 Occ=0.000000D+00 E= 2.614673D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.559441 3 Cl pz 67 2.541579 3 Cl pz 68 2.032924 3 Cl px 65 2.018736 3 Cl px 73 -1.841211 3 Cl pz 71 -1.462444 3 Cl px 69 1.160119 3 Cl py 66 1.152023 3 Cl py 109 -1.135012 4 C s 76 1.031291 3 Cl pz Vector 238 Occ=0.000000D+00 E= 2.742525D+01 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.632255 3 Cl py 69 2.620072 3 Cl py 67 -2.147063 3 Cl pz 70 -2.137126 3 Cl pz 72 -2.085118 3 Cl py 39 2.023122 2 C s 43 -1.721569 2 C s 73 1.700776 3 Cl pz 75 1.613334 3 Cl py 80 1.551562 3 Cl s Vector 239 Occ=0.000000D+00 E= 3.530137D+01 MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.950265 2 C s 43 -8.846464 2 C s 6 3.393606 1 C s 101 3.394578 4 C s 130 3.393018 5 C s 14 3.092706 1 C s 109 3.092718 4 C s 138 3.092718 5 C s 53 -2.839069 2 C dxx 56 -2.823208 2 C dyy Vector 240 Occ=0.000000D+00 E= 3.538102D+01 MO Center= -2.9D-01, -1.1D+00, -8.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.288043 5 C s 10 -5.405578 1 C s 130 4.374837 5 C s 126 -3.573801 5 C s 6 -3.244416 1 C s 2 2.650490 1 C s 148 -2.441650 5 C dxx 151 -2.315713 5 C dyy 153 -2.288780 5 C dzz 147 -2.189396 5 C dzz Vector 241 Occ=0.000000D+00 E= 3.538113D+01 MO Center= -2.6D-01, -1.4D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.328943 4 C s 10 -5.294464 1 C s 101 4.398574 4 C s 97 -3.593371 4 C s 6 -3.178210 1 C s 2 2.596225 1 C s 119 -2.450670 4 C dxx 124 -2.343431 4 C dzz 122 -2.290916 4 C dyy 116 -2.205896 4 C dyy Vector 242 Occ=0.000000D+00 E= 3.578729D+01 MO Center= -1.8D-01, -3.9D-01, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.962567 2 C s 43 -8.794992 2 C s 10 -4.600195 1 C s 105 -4.599547 4 C s 134 -4.600041 5 C s 31 -3.779874 2 C s 35 3.648667 2 C s 56 -3.100191 2 C dyy 58 -3.038849 2 C dzz 53 -2.955030 2 C dxx Vector 243 Occ=0.000000D+00 E= 2.211506D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.979147 3 Cl s 61 -1.766761 3 Cl s 59 -1.555304 3 Cl s 64 1.209627 3 Cl s 63 1.087317 3 Cl s 62 0.775312 3 Cl s 43 -0.665125 2 C s 84 -0.624941 3 Cl dxx 87 -0.625359 3 Cl dyy 89 -0.625182 3 Cl dzz center of mass -------------- x = 0.06716843 y = 0.14729460 z = -0.12013703 moments of inertia (a.u.) ------------------ 586.509297938596 -51.385434216731 41.900349257360 -51.385434216731 497.316548758809 91.855661044072 41.900349257360 91.855661044072 535.029069163108 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000 1 1 0 0 -0.322172 -0.159682 -0.159682 -0.002808 1 0 1 0 -0.706176 -0.351746 -0.351746 -0.002684 1 0 0 1 0.575979 0.286940 0.286940 0.002098 2 2 0 0 -29.678081 -85.415474 -85.415474 141.152868 2 1 1 0 -0.430162 -11.671822 -11.671822 22.913482 2 1 0 1 0.350823 9.516364 9.516364 -18.681905 2 0 2 0 -30.424742 -105.675353 -105.675353 180.925964 2 0 1 1 0.769156 20.863367 20.863367 -40.957578 2 0 0 2 -30.109032 -97.108541 -97.108541 164.108050 Saving state for dft with suffix hess /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 16.1 date: Sat Apr 26 16:13:25 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 16.4 Time prior to 1st pass: 16.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474762242 -8.58D+02 5.95D-05 8.41D-05 16.9 d= 0,ls=0.0,diis 2 -618.1474869404 -1.07D-05 1.46D-05 5.54D-06 17.5 d= 0,ls=0.0,diis 3 -618.1474867883 1.52D-07 8.75D-06 6.93D-06 17.9 Total DFT energy = -618.147486788308 One electron energy = -1322.792034926163 Coulomb energy = 518.149281918489 Exchange-Corr. energy = -53.358553404400 Nuclear repulsion energy = 239.853819623766 Numeric. integr. density = 49.999995871964 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.101612 -0.416385 0.339482 0.004652 -0.000109 0.000090 2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 18.7 date: Sat Apr 26 16:13:28 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 18.9 Time prior to 1st pass: 18.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474769017 -8.58D+02 6.03D-05 8.33D-05 19.3 d= 0,ls=0.0,diis 2 -618.1474875599 -1.07D-05 1.69D-05 5.46D-06 19.8 d= 0,ls=0.0,diis 3 -618.1474873988 1.61D-07 9.07D-06 6.98D-06 20.4 Total DFT energy = -618.147487398774 One electron energy = -1322.425645469803 Coulomb energy = 517.966845844447 Exchange-Corr. energy = -53.357860804534 Nuclear repulsion energy = 239.669173031117 Numeric. integr. density = 49.999994279716 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.121612 -0.416385 0.339482 -0.004539 0.000065 -0.000061 2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 20.9 date: Sat Apr 26 16:13:30 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 21.1 Time prior to 1st pass: 21.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474725298 -8.58D+02 4.56D-05 7.99D-05 21.6 d= 0,ls=0.0,diis 2 -618.1474835927 -1.11D-05 1.29D-05 1.61D-06 22.1 d= 0,ls=0.0,diis 3 -618.1474837611 -1.68D-07 6.71D-06 2.90D-07 22.7 Total DFT energy = -618.147483761109 One electron energy = -1322.623006912688 Coulomb energy = 518.065198002201 Exchange-Corr. energy = -53.358180596429 Nuclear repulsion energy = 239.768505745807 Numeric. integr. density = 50.000006762042 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.406385 0.339482 -0.000092 0.005804 0.000139 2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 23.3 date: Sat Apr 26 16:13:33 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 23.5 Time prior to 1st pass: 23.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474726558 -8.58D+02 4.54D-05 7.97D-05 23.9 d= 0,ls=0.0,diis 2 -618.1474837220 -1.11D-05 1.20D-05 1.59D-06 24.5 d= 0,ls=0.0,diis 3 -618.1474838852 -1.63D-07 6.73D-06 2.97D-07 25.1 Total DFT energy = -618.147483885186 One electron energy = -1322.593737883651 Coulomb energy = 518.050458668158 Exchange-Corr. energy = -53.358232106058 Nuclear repulsion energy = 239.754027436365 Numeric. integr. density = 50.000007195654 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.426385 0.339482 0.000071 -0.005759 -0.000036 2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 25.7 date: Sat Apr 26 16:13:35 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 25.8 Time prior to 1st pass: 25.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474697454 -8.58D+02 4.73D-05 7.96D-05 26.3 d= 0,ls=0.0,diis 2 -618.1474807365 -1.10D-05 1.23D-05 1.55D-06 26.8 d= 0,ls=0.0,diis 3 -618.1474808974 -1.61D-07 6.38D-06 2.70D-07 27.3 Total DFT energy = -618.147480897369 One electron energy = -1322.596428099972 Coulomb energy = 518.051812537603 Exchange-Corr. energy = -53.358225478010 Nuclear repulsion energy = 239.755360143010 Numeric. integr. density = 49.999991480343 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.349482 0.000056 0.000048 0.005775 2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 27.9 date: Sat Apr 26 16:13:37 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 28.1 Time prior to 1st pass: 28.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474672897 -8.58D+02 4.81D-05 8.00D-05 28.5 d= 0,ls=0.0,diis 2 -618.1474782824 -1.10D-05 1.30D-05 1.57D-06 29.1 d= 0,ls=0.0,diis 3 -618.1474784457 -1.63D-07 7.01D-06 2.65D-07 29.6 Total DFT energy = -618.147478445720 One electron energy = -1322.620288572053 Coulomb energy = 518.063827277747 Exchange-Corr. energy = -53.358182511253 Nuclear repulsion energy = 239.767165359839 Numeric. integr. density = 49.999978963802 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.329482 -0.000085 -0.000121 -0.005857 2 C -0.236205 -0.517682 0.422266 0.000000 0.000000 0.000000 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 30.2 date: Sat Apr 26 16:13:39 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 30.5 Time prior to 1st pass: 30.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474751217 -8.58D+02 8.29D-05 8.90D-05 30.9 d= 0,ls=0.0,diis 2 -618.1474894675 -1.43D-05 1.90D-05 4.56D-06 31.4 d= 0,ls=0.0,diis 3 -618.1474895199 -5.24D-08 7.73D-06 4.27D-06 31.9 Total DFT energy = -618.147489519930 One electron energy = -1322.630948251846 Coulomb energy = 518.068488178085 Exchange-Corr. energy = -53.358151896772 Nuclear repulsion energy = 239.773122450603 Numeric. integr. density = 50.000005175416 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.001737 0.000091 -0.000071 2 C -0.226205 -0.517682 0.422266 0.004493 -0.000416 0.000362 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 32.7 date: Sat Apr 26 16:13:42 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 32.9 Time prior to 1st pass: 32.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474743482 -8.58D+02 8.40D-05 8.97D-05 33.4 d= 0,ls=0.0,diis 2 -618.1474887283 -1.44D-05 1.66D-05 4.68D-06 33.9 d= 0,ls=0.0,diis 3 -618.1474887800 -5.17D-08 7.34D-06 4.28D-06 34.5 Total DFT energy = -618.147488780018 One electron energy = -1322.585829120452 Coulomb energy = 518.047072463331 Exchange-Corr. energy = -53.358264482471 Nuclear repulsion energy = 239.749532359575 Numeric. integr. density = 50.000003397388 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.001843 -0.000095 0.000079 2 C -0.246205 -0.517682 0.422266 -0.004617 0.000437 -0.000334 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 35.3 date: Sat Apr 26 16:13:45 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 35.4 Time prior to 1st pass: 35.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474770010 -8.58D+02 9.82D-05 8.26D-05 35.9 d= 0,ls=0.0,diis 2 -618.1474913890 -1.44D-05 2.15D-05 3.32D-06 36.4 d= 0,ls=0.0,diis 3 -618.1474914420 -5.30D-08 8.12D-06 3.30D-06 37.0 Total DFT energy = -618.147491441998 One electron energy = -1322.657955846651 Coulomb energy = 518.081337430505 Exchange-Corr. energy = -53.358088710312 Nuclear repulsion energy = 239.787215684461 Numeric. integr. density = 49.999994505614 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000108 -0.000719 -0.000085 2 C -0.236205 -0.507682 0.422266 -0.000425 0.003805 0.000771 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 37.7 date: Sat Apr 26 16:13:47 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 37.9 Time prior to 1st pass: 37.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474769778 -8.58D+02 9.75D-05 8.29D-05 38.4 d= 0,ls=0.0,diis 2 -618.1474914026 -1.44D-05 1.60D-05 3.35D-06 38.9 d= 0,ls=0.0,diis 3 -618.1474914571 -5.45D-08 6.30D-06 3.24D-06 39.4 Total DFT energy = -618.147491457079 One electron energy = -1322.558939062364 Coulomb energy = 518.034275248312 Exchange-Corr. energy = -53.358321878417 Nuclear repulsion energy = 239.735494235389 Numeric. integr. density = 49.999995873334 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000108 0.000726 0.000056 2 C -0.236205 -0.527682 0.422266 0.000427 -0.003828 -0.000752 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 40.1 date: Sat Apr 26 16:13:49 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 40.3 Time prior to 1st pass: 40.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474750924 -8.58D+02 9.20D-05 8.58D-05 40.8 d= 0,ls=0.0,diis 2 -618.1474894935 -1.44D-05 1.69D-05 3.91D-06 41.3 d= 0,ls=0.0,diis 3 -618.1474895494 -5.58D-08 7.14D-06 3.70D-06 41.8 Total DFT energy = -618.147489549367 One electron energy = -1322.568061997929 Coulomb energy = 518.038626470770 Exchange-Corr. energy = -53.358304054479 Nuclear repulsion energy = 239.740250032271 Numeric. integr. density = 49.999995231983 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000086 -0.000068 -0.000765 2 C -0.236205 -0.517682 0.432266 0.000348 0.000776 0.004180 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 42.6 date: Sat Apr 26 16:13:52 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 42.8 Time prior to 1st pass: 42.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474759165 -8.58D+02 9.14D-05 8.53D-05 43.2 d= 0,ls=0.0,diis 2 -618.1474902914 -1.44D-05 2.10D-05 3.85D-06 43.8 d= 0,ls=0.0,diis 3 -618.1474903344 -4.30D-08 8.03D-06 3.74D-06 44.2 Total DFT energy = -618.147490334435 One electron energy = -1322.648782812044 Coulomb energy = 518.076964337286 Exchange-Corr. energy = -53.358108436851 Nuclear repulsion energy = 239.782436577174 Numeric. integr. density = 49.999996217523 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000089 0.000072 0.000735 2 C -0.236205 -0.517682 0.412266 -0.000345 -0.000749 -0.004079 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000000 0.000000 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 45.0 date: Sat Apr 26 16:13:54 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 45.1 Time prior to 1st pass: 45.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475067241 -8.58D+02 5.25D-05 1.09D-05 45.6 d= 0,ls=0.0,diis 2 -618.1475093244 -2.60D-06 1.83D-05 1.32D-06 46.1 d= 0,ls=0.0,diis 3 -618.1475092944 3.00D-08 7.20D-06 1.69D-06 46.6 Total DFT energy = -618.147509294427 One electron energy = -1322.470957632152 Coulomb energy = 517.990149743730 Exchange-Corr. energy = -53.357642150419 Nuclear repulsion energy = 239.690940744414 Numeric. integr. density = 50.000000469489 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000146 -0.000256 0.000194 2 C -0.236205 -0.517682 0.422266 -0.000352 -0.000054 0.000052 3 Cl 0.950871 2.062373 -1.682108 0.000458 0.000306 -0.000236 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 47.4 date: Sat Apr 26 16:13:57 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 47.6 Time prior to 1st pass: 47.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475061454 -8.58D+02 5.15D-05 1.09D-05 48.1 d= 0,ls=0.0,diis 2 -618.1475087466 -2.60D-06 1.81D-05 1.32D-06 48.6 d= 0,ls=0.0,diis 3 -618.1475087171 2.95D-08 7.15D-06 1.69D-06 49.2 Total DFT energy = -618.147508717117 One electron energy = -1322.745694590726 Coulomb energy = 518.125467550887 Exchange-Corr. energy = -53.358771038012 Nuclear repulsion energy = 239.831489360734 Numeric. integr. density = 49.999997244840 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000147 0.000252 -0.000226 2 C -0.236205 -0.517682 0.422266 0.000363 0.000044 -0.000022 3 Cl 0.930871 2.062373 -1.682108 -0.000459 -0.000280 0.000243 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 50.0 date: Sat Apr 26 16:13:59 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 50.2 Time prior to 1st pass: 50.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475039211 -8.58D+02 7.03D-05 1.98D-05 50.6 d= 0,ls=0.0,diis 2 -618.1475074713 -3.55D-06 1.99D-05 4.46D-06 51.1 d= 0,ls=0.0,diis 3 -618.1475074468 2.46D-08 8.95D-06 4.79D-06 51.6 Total DFT energy = -618.147507446772 One electron energy = -1322.306776479857 Coulomb energy = 517.908804963200 Exchange-Corr. energy = -53.356961037133 Nuclear repulsion energy = 239.607425107018 Numeric. integr. density = 50.000007244109 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000070 -0.000121 0.000107 2 C -0.236205 -0.517682 0.422266 -0.000078 -0.000438 0.000093 3 Cl 0.940871 2.072373 -1.682108 0.000296 0.000958 -0.000514 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 52.4 date: Sat Apr 26 16:14:02 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 52.6 Time prior to 1st pass: 52.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475034460 -8.58D+02 6.59D-05 2.00D-05 53.0 d= 0,ls=0.0,diis 2 -618.1475070172 -3.57D-06 2.02D-05 4.53D-06 53.6 d= 0,ls=0.0,diis 3 -618.1475069992 1.80D-08 8.75D-06 4.78D-06 54.1 Total DFT energy = -618.147506999241 One electron energy = -1322.910754677962 Coulomb energy = 518.207219001825 Exchange-Corr. energy = -53.359458806031 Nuclear repulsion energy = 239.915487482926 Numeric. integr. density = 50.000004850170 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000107 0.000118 -0.000093 2 C -0.236205 -0.517682 0.422266 0.000030 0.000470 -0.000093 3 Cl 0.940871 2.052373 -1.682108 -0.000285 -0.000963 0.000526 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 54.8 date: Sat Apr 26 16:14:04 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 55.0 Time prior to 1st pass: 55.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475052987 -8.58D+02 6.06D-05 1.62D-05 55.5 d= 0,ls=0.0,diis 2 -618.1475084597 -3.16D-06 1.91D-05 3.17D-06 56.1 d= 0,ls=0.0,diis 3 -618.1475084169 4.28D-08 8.00D-06 3.63D-06 56.6 Total DFT energy = -618.147508416943 One electron energy = -1322.854712162015 Coulomb energy = 518.179440712379 Exchange-Corr. energy = -53.359225106369 Nuclear repulsion energy = 239.886988139063 Numeric. integr. density = 50.000006436009 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000093 0.000097 -0.000072 2 C -0.236205 -0.517682 0.422266 0.000018 0.000109 -0.000411 3 Cl 0.940871 2.062373 -1.672108 -0.000231 -0.000517 0.000753 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 57.3 date: Sat Apr 26 16:14:07 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 57.5 Time prior to 1st pass: 57.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475051208 -8.58D+02 6.42D-05 1.60D-05 58.0 d= 0,ls=0.0,diis 2 -618.1475082707 -3.15D-06 1.89D-05 3.13D-06 58.6 d= 0,ls=0.0,diis 3 -618.1475082262 4.44D-08 8.11D-06 3.64D-06 59.1 Total DFT energy = -618.147508226212 One electron energy = -1322.362448384412 Coulomb energy = 517.936411922083 Exchange-Corr. energy = -53.357192262085 Nuclear repulsion energy = 239.635720498202 Numeric. integr. density = 50.000004112089 Total iterative time = 1.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000058 -0.000098 0.000082 2 C -0.236205 -0.517682 0.422266 -0.000068 -0.000080 0.000423 3 Cl 0.940871 2.062373 -1.692108 0.000245 0.000522 -0.000745 4 C 0.783949 0.024235 3.058684 0.000000 0.000000 0.000000 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 59.9 date: Sat Apr 26 16:14:09 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 60.1 Time prior to 1st pass: 60.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474707921 -8.58D+02 5.24D-05 8.08D-05 60.5 d= 0,ls=0.0,diis 2 -618.1474817021 -1.09D-05 1.51D-05 1.92D-06 61.0 d= 0,ls=0.0,diis 3 -618.1474818197 -1.18D-07 7.39D-06 9.77D-07 61.6 Total DFT energy = -618.147481819652 One electron energy = -1322.556213689536 Coulomb energy = 518.031884445572 Exchange-Corr. energy = -53.358063781971 Nuclear repulsion energy = 239.734911206282 Numeric. integr. density = 49.999994319067 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000196 -0.000052 -0.000354 2 C -0.236205 -0.517682 0.422266 -0.000930 -0.000022 -0.000367 3 Cl 0.940871 2.062373 -1.682108 0.000021 -0.000026 0.000104 4 C 0.793949 0.024235 3.058684 0.005803 -0.000080 -0.000318 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 62.4 date: Sat Apr 26 16:14:12 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 62.5 Time prior to 1st pass: 62.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474712039 -8.58D+02 5.19D-05 8.03D-05 63.0 d= 0,ls=0.0,diis 2 -618.1474821267 -1.09D-05 1.32D-05 1.87D-06 63.5 d= 0,ls=0.0,diis 3 -618.1474822452 -1.19D-07 5.97D-06 9.36D-07 64.0 Total DFT energy = -618.147482245244 One electron energy = -1322.660584546335 Coulomb energy = 518.083798357566 Exchange-Corr. energy = -53.358347356123 Nuclear repulsion energy = 239.787651299647 Numeric. integr. density = 49.999995481759 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000195 0.000083 0.000352 2 C -0.236205 -0.517682 0.422266 0.000916 0.000011 0.000401 3 Cl 0.940871 2.062373 -1.682108 -0.000009 0.000033 -0.000123 4 C 0.773949 0.024235 3.058684 -0.005669 0.000098 0.000304 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 64.9 date: Sat Apr 26 16:14:14 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 65.1 Time prior to 1st pass: 65.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474726847 -8.58D+02 4.63D-05 8.02D-05 65.5 d= 0,ls=0.0,diis 2 -618.1474837849 -1.11D-05 1.18D-05 1.65D-06 66.1 d= 0,ls=0.0,diis 3 -618.1474839528 -1.68D-07 5.66D-06 3.42D-07 66.6 Total DFT energy = -618.147483952781 One electron energy = -1322.596384577628 Coulomb energy = 518.051935461385 Exchange-Corr. energy = -53.358121714880 Nuclear repulsion energy = 239.755086878341 Numeric. integr. density = 50.000006865554 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000012 0.000024 -0.000004 2 C -0.236205 -0.517682 0.422266 -0.000007 -0.000758 -0.000267 3 Cl 0.940871 2.062373 -1.682108 0.000008 -0.000070 0.000280 4 C 0.783949 0.034235 3.058684 -0.000144 0.005765 -0.000021 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 67.4 date: Sat Apr 26 16:14:17 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 67.6 Time prior to 1st pass: 67.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474721906 -8.58D+02 4.62D-05 8.00D-05 68.1 d= 0,ls=0.0,diis 2 -618.1474832907 -1.11D-05 1.19D-05 1.63D-06 68.6 d= 0,ls=0.0,diis 3 -618.1474834523 -1.62D-07 5.92D-06 3.29D-07 69.1 Total DFT energy = -618.147483452270 One electron energy = -1322.620369682966 Coulomb energy = 518.063724492975 Exchange-Corr. energy = -53.358290950558 Nuclear repulsion energy = 239.767452688278 Numeric. integr. density = 50.000004755122 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000004 -0.000026 0.000017 2 C -0.236205 -0.517682 0.422266 0.000032 0.000746 0.000271 3 Cl 0.940871 2.062373 -1.682108 -0.000014 0.000102 -0.000283 4 C 0.783949 0.014235 3.058684 0.000058 -0.005758 0.000073 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 69.9 date: Sat Apr 26 16:14:19 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 70.0 Time prior to 1st pass: 70.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474746329 -8.58D+02 5.57D-05 8.23D-05 70.5 d= 0,ls=0.0,diis 2 -618.1474853437 -1.07D-05 1.70D-05 5.09D-06 71.1 d= 0,ls=0.0,diis 3 -618.1474852040 1.40D-07 8.76D-06 6.47D-06 71.6 Total DFT energy = -618.147485203959 One electron energy = -1322.432553768429 Coulomb energy = 517.970236930592 Exchange-Corr. energy = -53.357890787897 Nuclear repulsion energy = 239.672722421775 Numeric. integr. density = 49.999986559215 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000079 -0.000030 0.000010 2 C -0.236205 -0.517682 0.422266 -0.000372 -0.000244 -0.001599 3 Cl 0.940871 2.062373 -1.682108 -0.000002 0.000119 -0.000268 4 C 0.783949 0.024235 3.068684 -0.000340 -0.000083 0.004658 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 72.3 date: Sat Apr 26 16:14:22 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 72.5 Time prior to 1st pass: 72.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474731288 -8.58D+02 5.56D-05 8.29D-05 73.0 d= 0,ls=0.0,diis 2 -618.1474838955 -1.08D-05 1.40D-05 5.15D-06 73.5 d= 0,ls=0.0,diis 3 -618.1474837598 1.36D-07 8.58D-06 6.44D-06 74.1 Total DFT energy = -618.147483759843 One electron energy = -1322.785035863394 Coulomb energy = 518.145846069914 Exchange-Corr. energy = -53.358520812015 Nuclear repulsion energy = 239.850226845652 Numeric. integr. density = 49.999982765187 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000111 0.000014 0.000033 2 C -0.236205 -0.517682 0.422266 0.000357 0.000250 0.001625 3 Cl 0.940871 2.062373 -1.682108 -0.000003 -0.000087 0.000259 4 C 0.783949 0.024235 3.048684 0.000317 0.000013 -0.004713 5 C 0.783898 -2.991449 -0.638476 0.000000 0.000000 0.000000 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 74.8 date: Sat Apr 26 16:14:24 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 75.0 Time prior to 1st pass: 75.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474706653 -8.58D+02 5.22D-05 8.08D-05 75.5 d= 0,ls=0.0,diis 2 -618.1474815699 -1.09D-05 1.53D-05 1.93D-06 76.0 d= 0,ls=0.0,diis 3 -618.1474816860 -1.16D-07 7.53D-06 9.77D-07 76.6 Total DFT energy = -618.147481686015 One electron energy = -1322.556211565902 Coulomb energy = 518.031883219671 Exchange-Corr. energy = -53.358063483977 Nuclear repulsion energy = 239.734910144193 Numeric. integr. density = 49.999993681953 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000199 0.000333 0.000115 2 C -0.236205 -0.517682 0.422266 -0.000924 0.000368 0.000115 3 Cl 0.940871 2.062373 -1.682108 0.000019 -0.000104 0.000009 4 C 0.783949 0.024235 3.058684 0.000051 -0.000122 -0.000026 5 C 0.793898 -2.991449 -0.638476 0.005807 0.000291 0.000123 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 77.4 date: Sat Apr 26 16:14:27 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 77.6 Time prior to 1st pass: 77.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474711204 -8.58D+02 5.20D-05 8.04D-05 78.0 d= 0,ls=0.0,diis 2 -618.1474820468 -1.09D-05 1.18D-05 1.87D-06 78.6 d= 0,ls=0.0,diis 3 -618.1474821656 -1.19D-07 5.87D-06 9.36D-07 79.1 Total DFT energy = -618.147482165620 One electron energy = -1322.660586216093 Coulomb energy = 518.083799197538 Exchange-Corr. energy = -53.358347531549 Nuclear repulsion energy = 239.787652384484 Numeric. integr. density = 49.999994841149 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000195 -0.000331 -0.000155 2 C -0.236205 -0.517682 0.422266 0.000910 -0.000369 -0.000069 3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000128 -0.000005 4 C 0.783949 0.024235 3.058684 -0.000068 0.000067 0.000020 5 C 0.773898 -2.991449 -0.638476 -0.005667 -0.000287 -0.000182 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 79.8 date: Sat Apr 26 16:14:29 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 80.0 Time prior to 1st pass: 80.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474772397 -8.58D+02 5.18D-05 8.21D-05 80.5 d= 0,ls=0.0,diis 2 -618.1474880564 -1.08D-05 1.31D-05 4.87D-06 81.0 d= 0,ls=0.0,diis 3 -618.1474879343 1.22D-07 8.51D-06 6.05D-06 81.6 Total DFT energy = -618.147487934300 One electron energy = -1322.779016295004 Coulomb energy = 518.142876775567 Exchange-Corr. energy = -53.358502433352 Nuclear repulsion energy = 239.847154018490 Numeric. integr. density = 50.000005491067 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000103 -0.000009 -0.000022 2 C -0.236205 -0.517682 0.422266 0.000362 -0.001480 -0.000376 3 Cl 0.940871 2.062373 -1.682108 0.000002 -0.000328 0.000040 4 C 0.783949 0.024235 3.058684 0.000014 -0.000083 -0.000140 5 C 0.783898 -2.981449 -0.638476 0.000269 0.004743 -0.000225 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 82.4 date: Sat Apr 26 16:14:32 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 82.6 Time prior to 1st pass: 82.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474773997 -8.58D+02 5.27D-05 8.18D-05 83.0 d= 0,ls=0.0,diis 2 -618.1474881829 -1.08D-05 1.71D-05 4.83D-06 83.6 d= 0,ls=0.0,diis 3 -618.1474880600 1.23D-07 8.55D-06 6.08D-06 84.1 Total DFT energy = -618.147488060024 One electron energy = -1322.438524069978 Coulomb energy = 517.973184390559 Exchange-Corr. energy = -53.357913094996 Nuclear repulsion energy = 239.675764714391 Numeric. integr. density = 50.000004888430 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000072 -0.000017 0.000031 2 C -0.236205 -0.517682 0.422266 -0.000350 0.001483 0.000410 3 Cl 0.940871 2.062373 -1.682108 -0.000005 0.000337 -0.000064 4 C 0.783949 0.024235 3.058684 -0.000014 0.000042 0.000099 5 C 0.783898 -3.001449 -0.638476 -0.000324 -0.004748 0.000273 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 84.9 date: Sat Apr 26 16:14:34 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 85.1 Time prior to 1st pass: 85.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474676025 -8.58D+02 4.90D-05 8.06D-05 85.5 d= 0,ls=0.0,diis 2 -618.1474786606 -1.11D-05 1.27D-05 1.89D-06 86.1 d= 0,ls=0.0,diis 3 -618.1474787922 -1.32D-07 6.51D-06 8.69D-07 86.7 Total DFT energy = -618.147478792179 One electron energy = -1322.655572791687 Coulomb energy = 518.081267775336 Exchange-Corr. energy = -53.358354981357 Nuclear repulsion energy = 239.785181205529 Numeric. integr. density = 49.999977181819 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000033 -0.000006 0.000024 2 C -0.236205 -0.517682 0.422266 0.000102 -0.000415 -0.000867 3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000234 -0.000027 4 C 0.783949 0.024235 3.058684 0.000090 -0.000341 -0.000187 5 C 0.783898 -2.991449 -0.628476 0.000109 -0.000261 0.005651 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 87.4 date: Sat Apr 26 16:14:37 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 87.6 Time prior to 1st pass: 87.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474705742 -8.58D+02 5.00D-05 8.09D-05 88.1 d= 0,ls=0.0,diis 2 -618.1474816028 -1.10D-05 1.28D-05 1.94D-06 88.7 d= 0,ls=0.0,diis 3 -618.1474817379 -1.35D-07 7.28D-06 9.10D-07 89.2 Total DFT energy = -618.147481737863 One electron energy = -1322.561229371427 Coulomb energy = 518.034412730573 Exchange-Corr. energy = -53.358053970386 Nuclear repulsion energy = 239.737388873377 Numeric. integr. density = 49.999994623071 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000040 0.000017 -0.000012 2 C -0.236205 -0.517682 0.422266 -0.000062 0.000417 0.000902 3 Cl 0.940871 2.062373 -1.682108 0.000012 -0.000218 0.000001 4 C 0.783949 0.024235 3.058684 -0.000112 0.000301 0.000160 5 C 0.783898 -2.991449 -0.648476 -0.000212 0.000223 -0.005734 6 H -3.810695 1.396208 1.015604 0.000000 0.000000 0.000000 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 89.9 date: Sat Apr 26 16:14:39 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 90.1 Time prior to 1st pass: 90.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475112892 -8.58D+02 2.37D-05 1.30D-05 90.5 d= 0,ls=0.0,diis 2 -618.1475128454 -1.56D-06 9.54D-06 7.27D-07 91.1 d= 0,ls=0.0,diis 3 -618.1475128500 -4.64D-09 5.36D-06 7.47D-07 91.6 Total DFT energy = -618.147512850000 One electron energy = -1322.639057395911 Coulomb energy = 518.072226541870 Exchange-Corr. energy = -53.358768947335 Nuclear repulsion energy = 239.778086951376 Numeric. integr. density = 50.000035297858 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000707 0.000742 0.000281 2 C -0.236205 -0.517682 0.422266 -0.000192 0.000292 0.000121 3 Cl 0.940871 2.062373 -1.682108 0.000020 0.000016 -0.000017 4 C 0.783949 0.024235 3.058684 0.000018 -0.000004 -0.000018 5 C 0.783898 -2.991449 -0.638476 -0.000062 -0.000006 -0.000020 6 H -3.800695 1.396208 1.015604 0.000847 -0.000844 -0.000302 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 92.4 date: Sat Apr 26 16:14:42 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 92.6 Time prior to 1st pass: 92.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475011528 -8.58D+02 2.34D-05 1.29D-05 93.1 d= 0,ls=0.0,diis 2 -618.1475027096 -1.56D-06 7.06D-06 7.36D-07 93.6 d= 0,ls=0.0,diis 3 -618.1475027103 -7.39D-10 4.59D-06 7.60D-07 94.1 Total DFT energy = -618.147502710325 One electron energy = -1322.578092327223 Coulomb energy = 518.043653101193 Exchange-Corr. energy = -53.357641978709 Nuclear repulsion energy = 239.744578494415 Numeric. integr. density = 49.999975636956 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000766 -0.000755 -0.000271 2 C -0.236205 -0.517682 0.422266 0.000080 -0.000308 -0.000126 3 Cl 0.940871 2.062373 -1.682108 -0.000009 0.000014 -0.000000 4 C 0.783949 0.024235 3.058684 -0.000002 -0.000015 -0.000014 5 C 0.783898 -2.991449 -0.638476 0.000073 0.000010 0.000003 6 H -3.820695 1.396208 1.015604 -0.000850 0.000849 0.000309 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 95.0 date: Sat Apr 26 16:14:44 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 95.2 Time prior to 1st pass: 95.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474933674 -8.58D+02 2.30D-05 3.32D-05 95.7 d= 0,ls=0.0,diis 2 -618.1474966994 -3.33D-06 9.45D-06 3.67D-06 96.3 d= 0,ls=0.0,diis 3 -618.1474968500 -1.51D-07 6.53D-06 2.44D-06 96.8 Total DFT energy = -618.147496850012 One electron energy = -1322.579276222079 Coulomb energy = 518.044119627960 Exchange-Corr. energy = -53.356763304271 Nuclear repulsion energy = 239.744423048379 Numeric. integr. density = 49.999998468633 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000769 -0.002523 -0.000764 2 C -0.236205 -0.517682 0.422266 0.000002 -0.000079 -0.000042 3 Cl 0.940871 2.062373 -1.682108 -0.000002 0.000030 -0.000009 4 C 0.783949 0.024235 3.058684 -0.000006 0.000012 -0.000002 5 C 0.783898 -2.991449 -0.638476 0.000004 0.000025 0.000013 6 H -3.810695 1.406208 1.015604 -0.000835 0.002741 0.000839 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 97.6 date: Sat Apr 26 16:14:47 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 97.7 Time prior to 1st pass: 97.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474997992 -8.58D+02 2.38D-05 3.36D-05 98.2 d= 0,ls=0.0,diis 2 -618.1475031552 -3.36D-06 1.13D-05 3.74D-06 98.6 d= 0,ls=0.0,diis 3 -618.1475033154 -1.60D-07 6.56D-06 2.45D-06 99.2 Total DFT energy = -618.147503315381 One electron energy = -1322.638006241248 Coulomb energy = 518.071825713880 Exchange-Corr. energy = -53.359664534375 Nuclear repulsion energy = 239.778341746362 Numeric. integr. density = 50.000037703130 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000787 0.002589 0.000790 2 C -0.236205 -0.517682 0.422266 -0.000021 0.000024 0.000064 3 Cl 0.940871 2.062373 -1.682108 0.000008 0.000002 -0.000011 4 C 0.783949 0.024235 3.058684 -0.000004 -0.000023 -0.000041 5 C 0.783898 -2.991449 -0.638476 -0.000013 0.000010 -0.000015 6 H -3.810695 1.386208 1.015604 0.000863 -0.002796 -0.000872 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 99.9 date: Sat Apr 26 16:14:49 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 100.1 Time prior to 1st pass: 100.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475017943 -8.58D+02 2.28D-05 1.28D-05 100.6 d= 0,ls=0.0,diis 2 -618.1475034150 -1.62D-06 7.52D-06 5.81D-07 101.1 d= 0,ls=0.0,diis 3 -618.1475034194 -4.38D-09 4.66D-06 5.88D-07 101.6 Total DFT energy = -618.147503419377 One electron energy = -1322.595534991746 Coulomb energy = 518.052065711283 Exchange-Corr. energy = -53.357703254857 Nuclear repulsion energy = 239.753669115942 Numeric. integr. density = 49.999977588337 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000284 -0.000794 -0.000774 2 C -0.236205 -0.517682 0.422266 0.000007 0.000027 0.000005 3 Cl 0.940871 2.062373 -1.682108 -0.000004 0.000011 -0.000012 4 C 0.783949 0.024235 3.058684 -0.000005 -0.000011 -0.000008 5 C 0.783898 -2.991449 -0.638476 0.000019 -0.000003 -0.000001 6 H -3.810695 1.396208 1.025604 -0.000308 0.000868 0.000794 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 102.4 date: Sat Apr 26 16:14:52 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 102.6 Time prior to 1st pass: 102.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475055028 -8.58D+02 2.29D-05 1.28D-05 103.1 d= 0,ls=0.0,diis 2 -618.1475071286 -1.63D-06 7.97D-06 5.78D-07 103.6 d= 0,ls=0.0,diis 3 -618.1475071339 -5.30D-09 4.12D-06 5.81D-07 104.1 Total DFT energy = -618.147507133912 One electron energy = -1322.621530110381 Coulomb energy = 518.063774918903 Exchange-Corr. energy = -53.358703920656 Nuclear repulsion energy = 239.768951978222 Numeric. integr. density = 49.999997039570 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000276 0.000793 0.000767 2 C -0.236205 -0.517682 0.422266 -0.000011 -0.000013 0.000037 3 Cl 0.940871 2.062373 -1.682108 0.000005 0.000005 -0.000010 4 C 0.783949 0.024235 3.058684 0.000002 -0.000007 -0.000013 5 C 0.783898 -2.991449 -0.638476 -0.000014 -0.000011 -0.000004 6 H -3.810695 1.396208 1.005604 0.000314 -0.000863 -0.000787 7 H -3.880248 -1.901301 1.550733 0.000000 0.000000 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 105.0 date: Sat Apr 26 16:14:54 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 105.2 Time prior to 1st pass: 105.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475065377 -8.58D+02 1.86D-05 1.33D-05 105.7 d= 0,ls=0.0,diis 2 -618.1475081302 -1.59D-06 7.29D-06 7.96D-07 106.2 d= 0,ls=0.0,diis 3 -618.1475081357 -5.57D-09 3.30D-06 7.90D-07 106.8 Total DFT energy = -618.147508135746 One electron energy = -1322.638728815291 Coulomb energy = 518.072543482346 Exchange-Corr. energy = -53.358827422255 Nuclear repulsion energy = 239.777504619454 Numeric. integr. density = 50.000006610962 Total iterative time = 1.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000818 -0.000656 0.000543 2 C -0.236205 -0.517682 0.422266 -0.000112 -0.000239 0.000192 3 Cl 0.940871 2.062373 -1.682108 -0.000062 -0.000014 0.000023 4 C 0.783949 0.024235 3.058684 0.000003 -0.000021 -0.000011 5 C 0.783898 -2.991449 -0.638476 -0.000000 0.000007 -0.000005 6 H -3.810695 1.396208 1.015604 0.000037 0.000070 -0.000076 7 H -3.870248 -1.901301 1.550733 0.000894 0.000743 -0.000614 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 107.6 date: Sat Apr 26 16:14:57 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 107.8 Time prior to 1st pass: 107.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475065638 -8.58D+02 2.00D-05 1.33D-05 108.3 d= 0,ls=0.0,diis 2 -618.1475081489 -1.59D-06 7.18D-06 8.03D-07 108.9 d= 0,ls=0.0,diis 3 -618.1475081540 -5.07D-09 3.63D-06 7.98D-07 109.4 Total DFT energy = -618.147508153983 One electron energy = -1322.578431512076 Coulomb energy = 518.043345329202 Exchange-Corr. energy = -53.357584762724 Nuclear repulsion energy = 239.745162791615 Numeric. integr. density = 50.000007282344 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000817 0.000644 -0.000535 2 C -0.236205 -0.517682 0.422266 0.000136 0.000243 -0.000166 3 Cl 0.940871 2.062373 -1.682108 0.000053 0.000033 -0.000034 4 C 0.783949 0.024235 3.058684 -0.000026 -0.000012 -0.000021 5 C 0.783898 -2.991449 -0.638476 -0.000023 0.000007 0.000003 6 H -3.810695 1.396208 1.015604 -0.000040 -0.000064 0.000080 7 H -3.890248 -1.901301 1.550733 -0.000889 -0.000738 0.000605 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 110.2 date: Sat Apr 26 16:14:59 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 110.4 Time prior to 1st pass: 110.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474998022 -8.58D+02 2.64D-05 2.48D-05 110.8 d= 0,ls=0.0,diis 2 -618.1475024666 -2.66D-06 8.56D-06 2.41D-06 111.4 d= 0,ls=0.0,diis 3 -618.1475025575 -9.09D-08 4.95D-06 1.69D-06 112.0 Total DFT energy = -618.147502557464 One electron energy = -1322.635039650770 Coulomb energy = 518.070757955442 Exchange-Corr. energy = -53.359378487653 Nuclear repulsion energy = 239.776157625517 Numeric. integr. density = 50.000006828053 Total iterative time = 1.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000644 -0.001814 0.001109 2 C -0.236205 -0.517682 0.422266 -0.000046 -0.000019 -0.000007 3 Cl 0.940871 2.062373 -1.682108 0.000004 0.000021 -0.000006 4 C 0.783949 0.024235 3.058684 0.000007 -0.000009 0.000003 5 C 0.783898 -2.991449 -0.638476 -0.000006 0.000005 0.000011 6 H -3.810695 1.396208 1.015604 -0.000109 -0.000199 0.000171 7 H -3.880248 -1.891301 1.550733 0.000755 0.001963 -0.001245 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 112.8 date: Sat Apr 26 16:15:02 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 113.0 Time prior to 1st pass: 113.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475000038 -8.58D+02 2.35D-05 2.47D-05 113.5 d= 0,ls=0.0,diis 2 -618.1475026589 -2.66D-06 9.41D-06 2.38D-06 114.1 d= 0,ls=0.0,diis 3 -618.1475027455 -8.66D-08 4.31D-06 1.69D-06 114.6 Total DFT energy = -618.147502745512 One electron energy = -1322.582167615400 Coulomb energy = 518.045153116180 Exchange-Corr. energy = -53.357041688658 Nuclear repulsion energy = 239.746553442367 Numeric. integr. density = 50.000006002503 Total iterative time = 1.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000664 0.001782 -0.001054 2 C -0.236205 -0.517682 0.422266 -0.000007 0.000035 -0.000000 3 Cl 0.940871 2.062373 -1.682108 0.000014 -0.000007 0.000002 4 C 0.783949 0.024235 3.058684 0.000010 -0.000017 -0.000001 5 C 0.783898 -2.991449 -0.638476 -0.000002 0.000002 -0.000002 6 H -3.810695 1.396208 1.015604 0.000104 0.000195 -0.000165 7 H -3.880248 -1.911301 1.550733 -0.000733 -0.001933 0.001186 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 115.4 date: Sat Apr 26 16:15:05 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 115.6 Time prior to 1st pass: 115.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475029029 -8.58D+02 2.34D-05 1.95D-05 116.0 d= 0,ls=0.0,diis 2 -618.1475051189 -2.22D-06 8.76D-06 1.61D-06 116.6 d= 0,ls=0.0,diis 3 -618.1475051659 -4.70D-08 4.03D-06 1.25D-06 117.1 Total DFT energy = -618.147505165855 One electron energy = -1322.587113694010 Coulomb energy = 518.047611276635 Exchange-Corr. energy = -53.357265320866 Nuclear repulsion energy = 239.749262572386 Numeric. integr. density = 50.000005308815 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000545 0.001057 -0.001355 2 C -0.236205 -0.517682 0.422266 -0.000010 0.000017 -0.000015 3 Cl 0.940871 2.062373 -1.682108 0.000013 0.000002 0.000009 4 C 0.783949 0.024235 3.058684 -0.000005 -0.000014 -0.000010 5 C 0.783898 -2.991449 -0.638476 0.000011 -0.000008 -0.000003 6 H -3.810695 1.396208 1.015604 -0.000062 -0.000065 0.000072 7 H -3.880248 -1.901301 1.560733 -0.000600 -0.001193 0.001444 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 118.0 date: Sat Apr 26 16:15:07 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 118.1 Time prior to 1st pass: 118.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474982958 -8.58D+02 2.58D-05 1.96D-05 118.6 d= 0,ls=0.0,diis 2 -618.1475005179 -2.22D-06 8.31D-06 1.62D-06 119.3 d= 0,ls=0.0,diis 3 -618.1475005652 -4.73D-08 4.23D-06 1.25D-06 119.7 Total DFT energy = -618.147500565198 One electron energy = -1322.630029988554 Coulomb energy = 518.068267351811 Exchange-Corr. energy = -53.359148208752 Nuclear repulsion energy = 239.773410280298 Numeric. integr. density = 49.999981755592 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000535 -0.001093 0.001362 2 C -0.236205 -0.517682 0.422266 -0.000020 -0.000052 -0.000007 3 Cl 0.940871 2.062373 -1.682108 -0.000001 0.000017 -0.000019 4 C 0.783949 0.024235 3.058684 -0.000004 0.000008 -0.000003 5 C 0.783898 -2.991449 -0.638476 -0.000010 0.000006 0.000001 6 H -3.810695 1.396208 1.015604 0.000055 0.000082 -0.000071 7 H -3.880248 -1.901301 1.540733 0.000618 0.001223 -0.001460 8 H -3.810485 -0.714739 -1.572031 0.000000 0.000000 0.000000 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 120.4 date: Sat Apr 26 16:15:10 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 120.6 Time prior to 1st pass: 120.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475010210 -8.58D+02 2.32D-05 1.29D-05 121.1 d= 0,ls=0.0,diis 2 -618.1475025817 -1.56D-06 9.65D-06 7.28D-07 121.7 d= 0,ls=0.0,diis 3 -618.1475025878 -6.14D-09 5.60D-06 7.45D-07 122.1 Total DFT energy = -618.147502587840 One electron energy = -1322.639043186805 Coulomb energy = 518.072218624655 Exchange-Corr. energy = -53.358763253013 Nuclear repulsion energy = 239.778085227323 Numeric. integr. density = 49.999974994379 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000739 -0.000114 -0.000770 2 C -0.236205 -0.517682 0.422266 -0.000146 -0.000044 -0.000306 3 Cl 0.940871 2.062373 -1.682108 0.000018 0.000016 -0.000013 4 C 0.783949 0.024235 3.058684 -0.000073 -0.000014 0.000002 5 C 0.783898 -2.991449 -0.638476 0.000012 -0.000012 -0.000016 6 H -3.810695 1.396208 1.015604 0.000041 0.000007 0.000104 7 H -3.880248 -1.901301 1.550733 0.000054 0.000028 0.000100 8 H -3.800485 -0.714739 -1.572031 0.000833 0.000128 0.000898 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 122.9 date: Sat Apr 26 16:15:12 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 123.1 Time prior to 1st pass: 123.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475125543 -8.58D+02 2.26D-05 1.29D-05 123.5 d= 0,ls=0.0,diis 2 -618.1475141131 -1.56D-06 6.69D-06 7.32D-07 124.1 d= 0,ls=0.0,diis 3 -618.1475141141 -9.32D-10 4.47D-06 7.50D-07 124.6 Total DFT energy = -618.147514114058 One electron energy = -1322.578110535761 Coulomb energy = 518.043664709936 Exchange-Corr. energy = -53.357648488784 Nuclear repulsion energy = 239.744580200550 Numeric. integr. density = 50.000042593762 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000783 0.000113 0.000776 2 C -0.236205 -0.517682 0.422266 0.000118 0.000035 0.000350 3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000011 -0.000007 4 C 0.783949 0.024235 3.058684 0.000074 -0.000008 -0.000024 5 C 0.783898 -2.991449 -0.638476 -0.000022 0.000031 0.000004 6 H -3.810695 1.396208 1.015604 -0.000052 0.000003 -0.000104 7 H -3.880248 -1.901301 1.550733 -0.000048 -0.000031 -0.000109 8 H -3.820485 -0.714739 -1.572031 -0.000840 -0.000137 -0.000901 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 125.4 date: Sat Apr 26 16:15:15 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 125.5 Time prior to 1st pass: 125.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475029095 -8.58D+02 2.21D-05 1.01D-05 126.0 d= 0,ls=0.0,diis 2 -618.1475043147 -1.41D-06 6.91D-06 1.67D-07 126.4 d= 0,ls=0.0,diis 3 -618.1475043209 -6.21D-09 3.22D-06 1.64D-07 127.0 Total DFT energy = -618.147504320912 One electron energy = -1322.615411799067 Coulomb energy = 518.060932559358 Exchange-Corr. energy = -53.358406679542 Nuclear repulsion energy = 239.765381598340 Numeric. integr. density = 49.999975538154 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000111 -0.000536 -0.000367 2 C -0.236205 -0.517682 0.422266 0.000008 -0.000013 0.000051 3 Cl 0.940871 2.062373 -1.682108 0.000002 0.000015 -0.000012 4 C 0.783949 0.024235 3.058684 0.000001 -0.000020 -0.000013 5 C 0.783898 -2.991449 -0.638476 -0.000003 -0.000001 0.000002 6 H -3.810695 1.396208 1.015604 -0.000098 -0.000025 -0.000268 7 H -3.880248 -1.901301 1.550733 0.000072 0.000033 0.000213 8 H -3.810485 -0.704739 -1.572031 0.000134 0.000524 0.000393 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 127.8 date: Sat Apr 26 16:15:17 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 128.0 Time prior to 1st pass: 128.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475055010 -8.58D+02 2.17D-05 1.01D-05 128.4 d= 0,ls=0.0,diis 2 -618.1475068996 -1.40D-06 9.40D-06 1.68D-07 129.0 d= 0,ls=0.0,diis 3 -618.1475069058 -6.21D-09 3.86D-06 1.67D-07 129.6 Total DFT energy = -618.147506905774 One electron energy = -1322.601627071126 Coulomb energy = 518.054897272418 Exchange-Corr. energy = -53.357997860558 Nuclear repulsion energy = 239.757220753492 Numeric. integr. density = 49.999989834397 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000134 0.000528 0.000394 2 C -0.236205 -0.517682 0.422266 -0.000007 0.000013 -0.000031 3 Cl 0.940871 2.062373 -1.682108 -0.000004 0.000017 -0.000001 4 C 0.783949 0.024235 3.058684 0.000017 -0.000013 0.000000 5 C 0.783898 -2.991449 -0.638476 -0.000002 0.000004 -0.000002 6 H -3.810695 1.396208 1.015604 0.000107 0.000043 0.000273 7 H -3.880248 -1.901301 1.550733 -0.000096 -0.000044 -0.000219 8 H -3.810485 -0.724739 -1.572031 -0.000134 -0.000532 -0.000414 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 130.3 date: Sat Apr 26 16:15:20 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 130.5 Time prior to 1st pass: 130.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474923683 -8.58D+02 2.51D-05 3.64D-05 131.0 d= 0,ls=0.0,diis 2 -618.1474959442 -3.58D-06 1.11D-05 4.18D-06 131.5 d= 0,ls=0.0,diis 3 -618.1474961285 -1.84D-07 6.89D-06 2.68D-06 132.0 Total DFT energy = -618.147496128513 One electron energy = -1322.640139629971 Coulomb energy = 518.072844826995 Exchange-Corr. energy = -53.359743333121 Nuclear repulsion energy = 239.779542007584 Numeric. integr. density = 50.000003775853 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000830 -0.000379 -0.002836 2 C -0.236205 -0.517682 0.422266 -0.000014 0.000044 0.000087 3 Cl 0.940871 2.062373 -1.682108 0.000010 0.000011 0.000002 4 C 0.783949 0.024235 3.058684 -0.000018 -0.000027 -0.000020 5 C 0.783898 -2.991449 -0.638476 -0.000005 0.000009 -0.000029 6 H -3.810695 1.396208 1.015604 -0.000023 -0.000010 -0.000077 7 H -3.880248 -1.901301 1.550733 -0.000049 -0.000025 -0.000160 8 H -3.810485 -0.714739 -1.562031 0.000914 0.000410 0.003060 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 132.8 date: Sat Apr 26 16:15:22 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 133.0 Time prior to 1st pass: 133.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474877818 -8.58D+02 2.31D-05 3.59D-05 133.4 d= 0,ls=0.0,diis 2 -618.1474913370 -3.56D-06 9.18D-06 4.07D-06 134.0 d= 0,ls=0.0,diis 3 -618.1474915118 -1.75D-07 6.80D-06 2.66D-06 134.5 Total DFT energy = -618.147491511810 One electron energy = -1322.577167321155 Coulomb energy = 518.043116144043 Exchange-Corr. energy = -53.356681883953 Nuclear repulsion energy = 239.743241549255 Numeric. integr. density = 49.999974425247 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000808 0.000349 0.002752 2 C -0.236205 -0.517682 0.422266 0.000001 0.000023 0.000053 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000014 -0.000023 4 C 0.783949 0.024235 3.058684 -0.000002 -0.000012 -0.000018 5 C 0.783898 -2.991449 -0.638476 0.000003 -0.000008 -0.000018 6 H -3.810695 1.396208 1.015604 0.000024 0.000017 0.000103 7 H -3.880248 -1.901301 1.550733 0.000054 0.000026 0.000168 8 H -3.810485 -0.714739 -1.582031 -0.000873 -0.000393 -0.002990 9 H 0.114307 1.840158 3.755337 0.000000 0.000000 0.000000 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 135.4 date: Sat Apr 26 16:15:25 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 135.5 Time prior to 1st pass: 135.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475107758 -8.58D+02 2.27D-05 1.26D-05 136.0 d= 0,ls=0.0,diis 2 -618.1475123846 -1.61D-06 7.33D-06 5.42D-07 136.5 d= 0,ls=0.0,diis 3 -618.1475123905 -5.81D-09 3.83D-06 5.28D-07 137.0 Total DFT energy = -618.147512390455 One electron energy = -1322.614798287006 Coulomb energy = 518.060584981765 Exchange-Corr. energy = -53.358693407681 Nuclear repulsion energy = 239.765394322468 Numeric. integr. density = 50.000031669153 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000017 -0.000004 0.000000 2 C -0.236205 -0.517682 0.422266 0.000019 -0.000167 -0.000042 3 Cl 0.940871 2.062373 -1.682108 0.000000 0.000015 -0.000008 4 C 0.783949 0.024235 3.058684 -0.000785 0.000790 0.000263 5 C 0.783898 -2.991449 -0.638476 -0.000007 0.000022 -0.000005 6 H -3.810695 1.396208 1.015604 -0.000004 0.000003 -0.000010 7 H -3.880248 -1.901301 1.550733 0.000005 -0.000009 -0.000002 8 H -3.810485 -0.714739 -1.572031 -0.000000 -0.000006 0.000000 9 H 0.124307 1.840158 3.755337 0.000807 -0.000856 -0.000278 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 137.8 date: Sat Apr 26 16:15:27 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 138.0 Time prior to 1st pass: 138.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475018086 -8.58D+02 2.22D-05 1.27D-05 138.4 d= 0,ls=0.0,diis 2 -618.1475034141 -1.61D-06 7.16D-06 5.38D-07 139.0 d= 0,ls=0.0,diis 3 -618.1475034225 -8.41D-09 4.45D-06 5.26D-07 139.6 Total DFT energy = -618.147503422535 One electron energy = -1322.602275268017 Coulomb energy = 518.055265829029 Exchange-Corr. energy = -53.357717417669 Nuclear repulsion energy = 239.757223434123 Numeric. integr. density = 49.999978329775 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000002 0.000005 0.000002 2 C -0.236205 -0.517682 0.422266 -0.000037 0.000072 -0.000002 3 Cl 0.940871 2.062373 -1.682108 0.000008 0.000017 -0.000009 4 C 0.783949 0.024235 3.058684 0.000784 -0.000784 -0.000286 5 C 0.783898 -2.991449 -0.638476 -0.000004 0.000007 0.000015 6 H -3.810695 1.396208 1.015604 0.000001 0.000009 0.000003 7 H -3.880248 -1.901301 1.550733 0.000002 -0.000006 -0.000003 8 H -3.810485 -0.714739 -1.572031 0.000004 -0.000017 -0.000003 9 H 0.104307 1.840158 3.755337 -0.000808 0.000858 0.000296 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 140.3 date: Sat Apr 26 16:15:30 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 140.5 Time prior to 1st pass: 140.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474952533 -8.58D+02 2.24D-05 3.34D-05 141.0 d= 0,ls=0.0,diis 2 -618.1474985890 -3.34D-06 9.56D-06 3.72D-06 141.4 d= 0,ls=0.0,diis 3 -618.1474987402 -1.51D-07 6.64D-06 2.48D-06 142.0 Total DFT energy = -618.147498740181 One electron energy = -1322.576521786018 Coulomb energy = 518.042785569547 Exchange-Corr. energy = -53.356754814422 Nuclear repulsion energy = 239.742992290712 Numeric. integr. density = 50.000007353834 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000006 -0.000010 -0.000002 2 C -0.236205 -0.517682 0.422266 0.000029 -0.000049 0.000002 3 Cl 0.940871 2.062373 -1.682108 -0.000002 0.000022 -0.000007 4 C 0.783949 0.024235 3.058684 0.000747 -0.002532 -0.000780 5 C 0.783898 -2.991449 -0.638476 -0.000020 0.000010 -0.000016 6 H -3.810695 1.396208 1.015604 -0.000006 0.000011 0.000003 7 H -3.880248 -1.901301 1.550733 0.000001 -0.000001 0.000003 8 H -3.810485 -0.714739 -1.572031 0.000001 -0.000001 0.000006 9 H 0.114307 1.850158 3.755337 -0.000840 0.002728 0.000846 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 142.8 date: Sat Apr 26 16:15:32 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 143.1 Time prior to 1st pass: 143.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474957539 -8.58D+02 2.30D-05 3.38D-05 143.5 d= 0,ls=0.0,diis 2 -618.1474991119 -3.36D-06 1.07D-05 3.79D-06 144.0 d= 0,ls=0.0,diis 3 -618.1474992719 -1.60D-07 6.78D-06 2.49D-06 144.6 Total DFT energy = -618.147499271855 One electron energy = -1322.640768927913 Coulomb energy = 518.073164367600 Exchange-Corr. energy = -53.359672044489 Nuclear repulsion energy = 239.779777332947 Numeric. integr. density = 50.000014184798 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000037 -0.000016 -0.000003 2 C -0.236205 -0.517682 0.422266 -0.000107 0.000093 0.000060 3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000001 -0.000015 4 C 0.783949 0.024235 3.058684 -0.000787 0.002573 0.000784 5 C 0.783898 -2.991449 -0.638476 0.000033 0.000005 0.000009 6 H -3.810695 1.396208 1.015604 0.000012 -0.000003 -0.000000 7 H -3.880248 -1.901301 1.550733 0.000013 -0.000001 -0.000009 8 H -3.810485 -0.714739 -1.572031 0.000007 -0.000011 -0.000006 9 H 0.114307 1.830158 3.755337 0.000863 -0.002798 -0.000871 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 145.4 date: Sat Apr 26 16:15:35 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 145.6 Time prior to 1st pass: 145.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475088142 -8.58D+02 2.39D-05 1.29D-05 146.0 d= 0,ls=0.0,diis 2 -618.1475103823 -1.57D-06 7.12D-06 7.19D-07 146.7 d= 0,ls=0.0,diis 3 -618.1475103838 -1.47D-09 4.65D-06 7.39D-07 147.1 Total DFT energy = -618.147510383806 One electron energy = -1322.578667284590 Coulomb energy = 518.043964191131 Exchange-Corr. energy = -53.357654583885 Nuclear repulsion energy = 239.744847293538 Numeric. integr. density = 50.000020405108 Total iterative time = 1.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000048 -0.000004 0.000023 2 C -0.236205 -0.517682 0.422266 0.000023 -0.000296 -0.000144 3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000012 0.000004 4 C 0.783949 0.024235 3.058684 0.000293 -0.000751 -0.000767 5 C 0.783898 -2.991449 -0.638476 -0.000021 0.000002 -0.000070 6 H -3.810695 1.396208 1.015604 -0.000001 0.000010 0.000009 7 H -3.880248 -1.901301 1.550733 0.000009 0.000004 0.000003 8 H -3.810485 -0.714739 -1.572031 0.000007 0.000001 0.000000 9 H 0.114307 1.840158 3.765337 -0.000291 0.000864 0.000835 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 147.9 date: Sat Apr 26 16:15:37 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 148.1 Time prior to 1st pass: 148.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475019783 -8.58D+02 2.41D-05 1.29D-05 148.6 d= 0,ls=0.0,diis 2 -618.1475035468 -1.57D-06 7.55D-06 7.21D-07 149.2 d= 0,ls=0.0,diis 3 -618.1475035487 -1.86D-09 4.95D-06 7.41D-07 149.6 Total DFT energy = -618.147503548691 One electron energy = -1322.638484023817 Coulomb energy = 518.071919627208 Exchange-Corr. energy = -53.358755813073 Nuclear repulsion energy = 239.777816660992 Numeric. integr. density = 49.999979653054 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000015 -0.000011 -0.000020 2 C -0.236205 -0.517682 0.422266 -0.000095 0.000284 0.000141 3 Cl 0.940871 2.062373 -1.682108 0.000003 0.000019 -0.000016 4 C 0.783949 0.024235 3.058684 -0.000295 0.000727 0.000731 5 C 0.783898 -2.991449 -0.638476 0.000023 0.000003 0.000059 6 H -3.810695 1.396208 1.015604 -0.000000 -0.000003 0.000001 7 H -3.880248 -1.901301 1.550733 0.000011 0.000006 0.000001 8 H -3.810485 -0.714739 -1.572031 0.000001 -0.000005 -0.000004 9 H 0.114307 1.840158 3.745337 0.000286 -0.000856 -0.000834 10 H 2.840877 0.037782 3.070748 0.000000 0.000000 0.000000 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 150.4 date: Sat Apr 26 16:15:40 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 150.6 Time prior to 1st pass: 150.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474855225 -8.58D+02 2.40D-05 4.02D-05 151.0 d= 0,ls=0.0,diis 2 -618.1474894050 -3.88D-06 1.11D-05 4.81D-06 151.6 d= 0,ls=0.0,diis 3 -618.1474896170 -2.12D-07 7.65D-06 3.07D-06 152.0 Total DFT energy = -618.147489617038 One electron energy = -1322.567926094616 Coulomb energy = 518.038665121039 Exchange-Corr. energy = -53.356550672052 Nuclear repulsion energy = 239.738322028591 Numeric. integr. density = 49.999974071485 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000006 -0.000013 -0.000035 2 C -0.236205 -0.517682 0.422266 -0.000124 -0.000001 0.000004 3 Cl 0.940871 2.062373 -1.682108 0.000013 0.000017 -0.000005 4 C 0.783949 0.024235 3.058684 -0.003076 -0.000025 0.000007 5 C 0.783898 -2.991449 -0.638476 0.000014 -0.000002 0.000003 6 H -3.810695 1.396208 1.015604 0.000004 0.000010 0.000005 7 H -3.880248 -1.901301 1.550733 -0.000012 -0.000000 0.000009 8 H -3.810485 -0.714739 -1.572031 0.000005 -0.000004 -0.000004 9 H 0.114307 1.840158 3.755337 -0.000095 0.000008 0.000004 10 H 2.850877 0.037782 3.070748 0.003348 0.000013 -0.000006 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 10 xyz: 1(-) wall time: 152.8 date: Sat Apr 26 16:15:42 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 153.0 Time prior to 1st pass: 153.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474965047 -8.58D+02 2.59D-05 4.08D-05 153.5 d= 0,ls=0.0,diis 2 -618.1475004269 -3.92D-06 1.37D-05 4.93D-06 154.0 d= 0,ls=0.0,diis 3 -618.1475006476 -2.21D-07 8.04D-06 3.10D-06 154.4 Total DFT energy = -618.147500647623 One electron energy = -1322.649446563363 Coulomb energy = 518.077321509001 Exchange-Corr. energy = -53.359880661938 Nuclear repulsion energy = 239.784505068677 Numeric. integr. density = 50.000042172136 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000032 0.000001 0.000030 2 C -0.236205 -0.517682 0.422266 0.000105 -0.000013 0.000041 3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000013 -0.000013 4 C 0.783949 0.024235 3.058684 0.003180 0.000005 -0.000028 5 C 0.783898 -2.991449 -0.638476 -0.000008 0.000024 -0.000007 6 H -3.810695 1.396208 1.015604 -0.000016 0.000003 -0.000002 7 H -3.880248 -1.901301 1.550733 -0.000004 0.000003 -0.000003 8 H -3.810485 -0.714739 -1.572031 0.000012 -0.000007 -0.000010 9 H 0.114307 1.840158 3.755337 0.000101 -0.000006 -0.000003 10 H 2.830877 0.037782 3.070748 -0.003464 -0.000010 0.000004 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 10 xyz: 2(+) wall time: 155.2 date: Sat Apr 26 16:15:44 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 155.4 Time prior to 1st pass: 155.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475086300 -8.58D+02 2.06D-05 9.45D-06 155.8 d= 0,ls=0.0,diis 2 -618.1475099758 -1.35D-06 7.29D-06 6.28D-08 156.4 d= 0,ls=0.0,diis 3 -618.1475099877 -1.19D-08 4.34D-06 1.68D-08 156.8 Total DFT energy = -618.147509987650 One electron energy = -1322.607599896015 Coulomb energy = 518.057398624531 Exchange-Corr. energy = -53.358179525841 Nuclear repulsion energy = 239.760870809676 Numeric. integr. density = 50.000007721842 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000005 -0.000002 -0.000035 2 C -0.236205 -0.517682 0.422266 -0.000004 -0.000008 0.000094 3 Cl 0.940871 2.062373 -1.682108 0.000009 0.000013 -0.000010 4 C 0.783949 0.024235 3.058684 -0.000036 -0.000497 -0.000041 5 C 0.783898 -2.991449 -0.638476 -0.000007 0.000001 -0.000011 6 H -3.810695 1.396208 1.015604 -0.000008 0.000012 -0.000003 7 H -3.880248 -1.901301 1.550733 -0.000017 -0.000008 -0.000007 8 H -3.810485 -0.714739 -1.572031 -0.000013 0.000002 -0.000002 9 H 0.114307 1.840158 3.755337 0.000288 0.000011 0.000002 10 H 2.840877 0.047782 3.070748 0.000018 0.000474 0.000005 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 10 xyz: 2(-) wall time: 157.6 date: Sat Apr 26 16:15:47 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 157.7 Time prior to 1st pass: 157.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475125351 -8.58D+02 2.10D-05 9.45D-06 158.2 d= 0,ls=0.0,diis 2 -618.1475138794 -1.34D-06 8.20D-06 6.18D-08 158.7 d= 0,ls=0.0,diis 3 -618.1475138911 -1.16D-08 4.96D-06 1.64D-08 159.1 Total DFT energy = -618.147513891063 One electron energy = -1322.609459906553 Coulomb energy = 518.058452191393 Exchange-Corr. energy = -53.358232300468 Nuclear repulsion energy = 239.761726124566 Numeric. integr. density = 50.000029538842 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000040 -0.000003 0.000024 2 C -0.236205 -0.517682 0.422266 -0.000019 -0.000005 -0.000021 3 Cl 0.940871 2.062373 -1.682108 0.000001 0.000015 -0.000012 4 C 0.783949 0.024235 3.058684 0.000014 0.000469 -0.000011 5 C 0.783898 -2.991449 -0.638476 0.000018 0.000004 -0.000016 6 H -3.810695 1.396208 1.015604 0.000010 0.000005 0.000007 7 H -3.880248 -1.901301 1.550733 0.000004 0.000002 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000003 -0.000008 -0.000000 9 H 0.114307 1.840158 3.755337 -0.000290 -0.000005 -0.000002 10 H 2.840877 0.027782 3.070748 -0.000009 -0.000465 -0.000004 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 10 xyz: 3(+) wall time: 159.9 date: Sat Apr 26 16:15:49 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 160.1 Time prior to 1st pass: 160.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475088166 -8.58D+02 2.29D-05 9.23D-06 160.5 d= 0,ls=0.0,diis 2 -618.1475100930 -1.28D-06 6.23D-06 9.13D-08 161.0 d= 0,ls=0.0,diis 3 -618.1475101023 -9.30D-09 3.08D-06 5.69D-08 161.4 Total DFT energy = -618.147510102323 One electron energy = -1322.590370221689 Coulomb energy = 518.049385353694 Exchange-Corr. energy = -53.358177527031 Nuclear repulsion energy = 239.751652292702 Numeric. integr. density = 50.000006970054 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000007 -0.000015 -0.000048 2 C -0.236205 -0.517682 0.422266 -0.000352 0.000010 -0.000021 3 Cl 0.940871 2.062373 -1.682108 0.000011 0.000005 0.000008 4 C 0.783949 0.024235 3.058684 0.000054 -0.000019 -0.000467 5 C 0.783898 -2.991449 -0.638476 -0.000008 0.000012 0.000020 6 H -3.810695 1.396208 1.015604 -0.000002 0.000001 0.000001 7 H -3.880248 -1.901301 1.550733 -0.000002 -0.000003 -0.000009 8 H -3.810485 -0.714739 -1.572031 -0.000028 -0.000002 -0.000002 9 H 0.114307 1.840158 3.755337 0.000103 0.000013 -0.000005 10 H 2.840877 0.037782 3.080748 -0.000002 0.000018 0.000518 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 10 xyz: 3(-) wall time: 162.2 date: Sat Apr 26 16:15:51 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 162.4 Time prior to 1st pass: 162.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475083266 -8.58D+02 2.28D-05 9.24D-06 162.9 d= 0,ls=0.0,diis 2 -618.1475096033 -1.28D-06 4.94D-06 8.99D-08 163.4 d= 0,ls=0.0,diis 3 -618.1475096143 -1.09D-08 3.32D-06 5.26D-08 163.8 Total DFT energy = -618.147509614258 One electron energy = -1322.626744282974 Coulomb energy = 518.066492362796 Exchange-Corr. energy = -53.358232709683 Nuclear repulsion energy = 239.770975015603 Numeric. integr. density = 50.000004875829 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000037 0.000008 0.000074 2 C -0.236205 -0.517682 0.422266 0.000301 -0.000002 -0.000003 3 Cl 0.940871 2.062373 -1.682108 0.000011 0.000012 -0.000017 4 C 0.783949 0.024235 3.058684 -0.000050 0.000001 0.000471 5 C 0.783898 -2.991449 -0.638476 0.000001 -0.000002 0.000006 6 H -3.810695 1.396208 1.015604 -0.000008 -0.000005 -0.000003 7 H -3.880248 -1.901301 1.550733 -0.000003 0.000003 -0.000012 8 H -3.810485 -0.714739 -1.572031 0.000014 0.000002 -0.000003 9 H 0.114307 1.840158 3.755337 -0.000105 -0.000013 0.000008 10 H 2.840877 0.037782 3.060748 0.000003 -0.000017 -0.000521 11 H 0.136837 -1.446847 4.354884 0.000000 0.000000 0.000000 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 11 xyz: 1(+) wall time: 164.6 date: Sat Apr 26 16:15:54 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 164.8 Time prior to 1st pass: 164.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475071378 -8.58D+02 2.31D-05 1.20D-05 165.2 d= 0,ls=0.0,diis 2 -618.1475087242 -1.59D-06 8.35D-06 4.69D-07 165.7 d= 0,ls=0.0,diis 3 -618.1475087328 -8.53D-09 3.55D-06 4.44D-07 166.2 Total DFT energy = -618.147508732764 One electron energy = -1322.614270168307 Coulomb energy = 518.060515999911 Exchange-Corr. energy = -53.358677880607 Nuclear repulsion energy = 239.764923316238 Numeric. integr. density = 50.000005966500 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000022 -0.000007 -0.000001 2 C -0.236205 -0.517682 0.422266 -0.000008 0.000089 -0.000040 3 Cl 0.940871 2.062373 -1.682108 0.000022 0.000017 -0.000029 4 C 0.783949 0.024235 3.058684 -0.000738 -0.000599 0.000482 5 C 0.783898 -2.991449 -0.638476 0.000012 -0.000008 0.000001 6 H -3.810695 1.396208 1.015604 -0.000010 0.000007 0.000001 7 H -3.880248 -1.901301 1.550733 -0.000002 0.000009 -0.000006 8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000009 0.000002 9 H 0.114307 1.840158 3.755337 0.000040 0.000068 -0.000082 10 H 2.840877 0.037782 3.070748 -0.000088 -0.000219 0.000214 11 H 0.146837 -1.446847 4.354884 0.000754 0.000654 -0.000544 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 11 xyz: 1(-) wall time: 166.9 date: Sat Apr 26 16:15:56 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 167.1 Time prior to 1st pass: 167.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475072521 -8.58D+02 2.31D-05 1.20D-05 167.6 d= 0,ls=0.0,diis 2 -618.1475088409 -1.59D-06 8.64D-06 4.78D-07 168.0 d= 0,ls=0.0,diis 3 -618.1475088486 -7.72D-09 3.93D-06 4.57D-07 168.4 Total DFT energy = -618.147508848595 One electron energy = -1322.602806645283 Coulomb energy = 518.055335750076 Exchange-Corr. energy = -53.357733136800 Nuclear repulsion energy = 239.757695183412 Numeric. integr. density = 50.000006837092 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000015 -0.000018 0.000002 2 C -0.236205 -0.517682 0.422266 -0.000025 -0.000050 0.000076 3 Cl 0.940871 2.062373 -1.682108 -0.000013 -0.000004 0.000011 4 C 0.783949 0.024235 3.058684 0.000740 0.000560 -0.000514 5 C 0.783898 -2.991449 -0.638476 0.000000 -0.000012 -0.000021 6 H -3.810695 1.396208 1.015604 -0.000002 0.000003 -0.000006 7 H -3.880248 -1.901301 1.550733 0.000008 -0.000005 -0.000000 8 H -3.810485 -0.714739 -1.572031 -0.000014 0.000007 -0.000002 9 H 0.114307 1.840158 3.755337 -0.000028 -0.000067 0.000088 10 H 2.840877 0.037782 3.070748 0.000080 0.000237 -0.000201 11 H 0.126837 -1.446847 4.354884 -0.000763 -0.000646 0.000554 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 11 xyz: 2(+) wall time: 169.2 date: Sat Apr 26 16:15:58 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 169.5 Time prior to 1st pass: 169.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474945297 -8.58D+02 2.69D-05 2.45D-05 169.9 d= 0,ls=0.0,diis 2 -618.1474971742 -2.64D-06 7.79D-06 2.35D-06 170.4 d= 0,ls=0.0,diis 3 -618.1474972627 -8.86D-08 4.74D-06 1.63D-06 170.8 Total DFT energy = -618.147497262706 One electron energy = -1322.632255017797 Coulomb energy = 518.069381913621 Exchange-Corr. energy = -53.359358033270 Nuclear repulsion energy = 239.774733874741 Numeric. integr. density = 49.999976797719 Total iterative time = 1.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000002 -0.000012 -0.000007 2 C -0.236205 -0.517682 0.422266 0.000020 0.000014 0.000002 3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000034 -0.000009 4 C 0.783949 0.024235 3.058684 -0.000603 -0.001808 0.001130 5 C 0.783898 -2.991449 -0.638476 -0.000001 0.000002 0.000002 6 H -3.810695 1.396208 1.015604 -0.000008 -0.000001 0.000003 7 H -3.880248 -1.901301 1.550733 0.000016 0.000014 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000006 0.000000 -0.000006 9 H 0.114307 1.840158 3.755337 -0.000104 -0.000193 0.000169 10 H 2.840877 0.037782 3.070748 -0.000004 0.000004 -0.000021 11 H 0.136837 -1.436847 4.354884 0.000671 0.001943 -0.001259 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 11 xyz: 2(-) wall time: 171.6 date: Sat Apr 26 16:16:01 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 171.7 Time prior to 1st pass: 171.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474991225 -8.58D+02 2.42D-05 2.43D-05 172.2 d= 0,ls=0.0,diis 2 -618.1475017535 -2.63D-06 8.96D-06 2.32D-06 172.7 d= 0,ls=0.0,diis 3 -618.1475018402 -8.67D-08 4.44D-06 1.63D-06 173.1 Total DFT energy = -618.147501840183 One electron energy = -1322.584942082500 Coulomb energy = 518.046526666420 Exchange-Corr. energy = -53.357058833486 Nuclear repulsion energy = 239.747972409383 Numeric. integr. density = 49.999999485146 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000003 -0.000021 -0.000001 2 C -0.236205 -0.517682 0.422266 -0.000031 0.000001 0.000033 3 Cl 0.940871 2.062373 -1.682108 -0.000009 -0.000012 -0.000000 4 C 0.783949 0.024235 3.058684 0.000578 0.001764 -0.001113 5 C 0.783898 -2.991449 -0.638476 0.000016 -0.000001 -0.000014 6 H -3.810695 1.396208 1.015604 0.000001 0.000006 -0.000002 7 H -3.880248 -1.901301 1.550733 -0.000003 -0.000007 0.000006 8 H -3.810485 -0.714739 -1.572031 -0.000004 0.000003 0.000005 9 H 0.114307 1.840158 3.755337 0.000087 0.000190 -0.000175 10 H 2.840877 0.037782 3.070748 0.000007 -0.000000 0.000011 11 H 0.136837 -1.456847 4.354884 -0.000644 -0.001913 0.001243 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 11 xyz: 3(+) wall time: 173.9 date: Sat Apr 26 16:16:03 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 174.0 Time prior to 1st pass: 174.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475005836 -8.58D+02 2.02D-05 2.11D-05 174.5 d= 0,ls=0.0,diis 2 -618.1475028170 -2.23D-06 8.40D-06 2.00D-06 175.0 d= 0,ls=0.0,diis 3 -618.1475028748 -5.77D-08 4.36D-06 1.54D-06 175.4 Total DFT energy = -618.147502874775 One electron energy = -1322.570016540415 Coulomb energy = 518.039144200307 Exchange-Corr. energy = -53.357154980140 Nuclear repulsion energy = 239.740524445474 Numeric. integr. density = 49.999998829587 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000028 -0.000009 0.000034 2 C -0.236205 -0.517682 0.422266 0.000077 0.000212 -0.000221 3 Cl 0.940871 2.062373 -1.682108 -0.000010 0.000031 -0.000060 4 C 0.783949 0.024235 3.058684 0.000498 0.001093 -0.001443 5 C 0.783898 -2.991449 -0.638476 0.000003 0.000012 0.000017 6 H -3.810695 1.396208 1.015604 -0.000002 0.000011 0.000001 7 H -3.880248 -1.901301 1.550733 -0.000011 -0.000007 0.000004 8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000000 -0.000001 9 H 0.114307 1.840158 3.755337 -0.000049 -0.000071 0.000082 10 H 2.840877 0.037782 3.070748 0.000007 -0.000005 -0.000003 11 H 0.136837 -1.446847 4.364884 -0.000542 -0.001240 0.001596 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 11 xyz: 3(-) wall time: 176.2 date: Sat Apr 26 16:16:06 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 176.4 Time prior to 1st pass: 176.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474962244 -8.58D+02 1.96D-05 2.12D-05 176.9 d= 0,ls=0.0,diis 2 -618.1474984681 -2.24D-06 1.02D-05 2.01D-06 177.4 d= 0,ls=0.0,diis 3 -618.1474985304 -6.22D-08 5.20D-06 1.54D-06 177.8 Total DFT energy = -618.147498530355 One electron energy = -1322.647221014271 Coulomb energy = 518.076779271964 Exchange-Corr. energy = -53.359258890743 Nuclear repulsion energy = 239.782202102695 Numeric. integr. density = 49.999973561224 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000002 -0.000006 -0.000010 2 C -0.236205 -0.517682 0.422266 -0.000086 -0.000215 0.000230 3 Cl 0.940871 2.062373 -1.682108 0.000006 -0.000002 0.000053 4 C 0.783949 0.024235 3.058684 -0.000493 -0.001152 0.001446 5 C 0.783898 -2.991449 -0.638476 -0.000006 -0.000005 -0.000013 6 H -3.810695 1.396208 1.015604 0.000007 0.000007 0.000002 7 H -3.880248 -1.901301 1.550733 -0.000007 -0.000001 -0.000010 8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000001 -0.000009 9 H 0.114307 1.840158 3.755337 0.000051 0.000068 -0.000068 10 H 2.840877 0.037782 3.070748 -0.000014 0.000014 -0.000011 11 H 0.136837 -1.446847 4.344884 0.000536 0.001281 -0.001615 12 H 0.114067 -3.309146 -2.557230 0.000000 0.000000 0.000000 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 12 xyz: 1(+) wall time: 178.6 date: Sat Apr 26 16:16:08 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 178.8 Time prior to 1st pass: 178.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475099930 -8.58D+02 2.31D-05 1.26D-05 179.3 d= 0,ls=0.0,diis 2 -618.1475116026 -1.61D-06 7.61D-06 5.43D-07 179.7 d= 0,ls=0.0,diis 3 -618.1475116111 -8.52D-09 3.96D-06 5.28D-07 180.2 Total DFT energy = -618.147511611132 One electron energy = -1322.614800101729 Coulomb energy = 518.060585588775 Exchange-Corr. energy = -53.358693156132 Nuclear repulsion energy = 239.765396057953 Numeric. integr. density = 50.000027245306 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000016 -0.000005 0.000001 2 C -0.236205 -0.517682 0.422266 0.000020 0.000031 0.000199 3 Cl 0.940871 2.062373 -1.682108 0.000001 0.000013 -0.000009 4 C 0.783949 0.024235 3.058684 -0.000010 -0.000011 -0.000031 5 C 0.783898 -2.991449 -0.638476 -0.000783 -0.000107 -0.000852 6 H -3.810695 1.396208 1.015604 -0.000002 0.000002 0.000006 7 H -3.880248 -1.901301 1.550733 0.000005 -0.000002 0.000007 8 H -3.810485 -0.714739 -1.572031 -0.000002 0.000008 0.000002 9 H 0.114307 1.840158 3.755337 0.000008 0.000004 0.000006 10 H 2.840877 0.037782 3.070748 0.000000 -0.000000 -0.000009 11 H 0.136837 -1.446847 4.354884 -0.000002 0.000001 -0.000002 12 H 0.124067 -3.309146 -2.557230 0.000810 0.000098 0.000902 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 12 xyz: 1(-) wall time: 181.0 date: Sat Apr 26 16:16:10 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 181.2 Time prior to 1st pass: 181.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475036233 -8.58D+02 2.21D-05 1.27D-05 181.6 d= 0,ls=0.0,diis 2 -618.1475052278 -1.60D-06 7.85D-06 5.38D-07 182.1 d= 0,ls=0.0,diis 3 -618.1475052375 -9.74D-09 4.01D-06 5.25D-07 182.6 Total DFT energy = -618.147505237519 One electron energy = -1322.602275045015 Coulomb energy = 518.055266377792 Exchange-Corr. energy = -53.357718283653 Nuclear repulsion energy = 239.757221713357 Numeric. integr. density = 49.999988952415 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000003 -0.000002 -0.000012 2 C -0.236205 -0.517682 0.422266 -0.000035 0.000043 -0.000027 3 Cl 0.940871 2.062373 -1.682108 0.000007 0.000016 -0.000012 4 C 0.783949 0.024235 3.058684 -0.000005 -0.000040 -0.000028 5 C 0.783898 -2.991449 -0.638476 0.000784 0.000120 0.000798 6 H -3.810695 1.396208 1.015604 0.000002 0.000004 0.000017 7 H -3.880248 -1.901301 1.550733 0.000003 -0.000001 0.000006 8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000002 -0.000005 9 H 0.114307 1.840158 3.755337 -0.000009 -0.000005 -0.000016 10 H 2.840877 0.037782 3.070748 -0.000008 -0.000000 -0.000004 11 H 0.136837 -1.446847 4.354884 0.000004 -0.000006 -0.000006 12 H 0.104067 -3.309146 -2.557230 -0.000804 -0.000124 -0.000894 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 12 xyz: 2(+) wall time: 183.4 date: Sat Apr 26 16:16:13 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 183.6 Time prior to 1st pass: 183.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475066402 -8.58D+02 2.40D-05 1.01D-05 184.0 d= 0,ls=0.0,diis 2 -618.1475079893 -1.35D-06 5.75D-06 2.34D-07 184.5 d= 0,ls=0.0,diis 3 -618.1475079903 -1.01D-09 3.30D-06 2.68D-07 185.0 Total DFT energy = -618.147507990276 One electron energy = -1322.631357768363 Coulomb energy = 518.068531584944 Exchange-Corr. energy = -53.358453318469 Nuclear repulsion energy = 239.773771511612 Numeric. integr. density = 49.999998446921 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000008 0.000027 0.000007 2 C -0.236205 -0.517682 0.422266 -0.000052 -0.000126 -0.000286 3 Cl 0.940871 2.062373 -1.682108 0.000002 0.000029 -0.000011 4 C 0.783949 0.024235 3.058684 0.000025 -0.000059 -0.000021 5 C 0.783898 -2.991449 -0.638476 -0.000128 -0.000498 -0.000317 6 H -3.810695 1.396208 1.015604 -0.000011 0.000004 0.000005 7 H -3.880248 -1.901301 1.550733 -0.000019 0.000004 0.000008 8 H -3.810485 -0.714739 -1.572031 0.000005 0.000003 -0.000001 9 H 0.114307 1.840158 3.755337 -0.000000 0.000003 -0.000020 10 H 2.840877 0.037782 3.070748 0.000000 -0.000010 -0.000002 11 H 0.136837 -1.446847 4.354884 0.000002 -0.000005 0.000005 12 H 0.114067 -3.299146 -2.557230 0.000115 0.000565 0.000414 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 12 xyz: 2(-) wall time: 185.7 date: Sat Apr 26 16:16:15 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 185.9 Time prior to 1st pass: 185.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475028827 -8.58D+02 2.30D-05 1.01D-05 186.4 d= 0,ls=0.0,diis 2 -618.1475042285 -1.35D-06 7.07D-06 2.41D-07 186.8 d= 0,ls=0.0,diis 3 -618.1475042272 1.30D-09 3.88D-06 2.81D-07 187.4 Total DFT energy = -618.147504227192 One electron energy = -1322.585748853988 Coulomb energy = 518.047332406985 Exchange-Corr. energy = -53.357952703570 Nuclear repulsion energy = 239.748864923382 Numeric. integr. density = 49.999976464661 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000024 -0.000011 0.000008 2 C -0.236205 -0.517682 0.422266 0.000060 0.000087 0.000306 3 Cl 0.940871 2.062373 -1.682108 0.000005 -0.000002 -0.000009 4 C 0.783949 0.024235 3.058684 -0.000026 0.000036 0.000005 5 C 0.783898 -2.991449 -0.638476 0.000128 0.000515 0.000321 6 H -3.810695 1.396208 1.015604 0.000011 0.000005 -0.000003 7 H -3.880248 -1.901301 1.550733 0.000014 -0.000006 -0.000014 8 H -3.810485 -0.714739 -1.572031 -0.000011 -0.000005 -0.000002 9 H 0.114307 1.840158 3.755337 -0.000005 -0.000003 0.000022 10 H 2.840877 0.037782 3.070748 -0.000000 0.000006 -0.000011 11 H 0.136837 -1.446847 4.354884 -0.000009 -0.000001 0.000012 12 H 0.114067 -3.319146 -2.557230 -0.000117 -0.000568 -0.000408 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 12 xyz: 3(+) wall time: 188.2 date: Sat Apr 26 16:16:17 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 188.4 Time prior to 1st pass: 188.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474917269 -8.58D+02 2.34D-05 3.67D-05 188.8 d= 0,ls=0.0,diis 2 -618.1474953068 -3.58D-06 1.36D-05 4.29D-06 189.3 d= 0,ls=0.0,diis 3 -618.1474954952 -1.88D-07 8.22D-06 2.76D-06 189.7 Total DFT energy = -618.147495495226 One electron energy = -1322.646281757120 Coulomb energy = 518.075822494124 Exchange-Corr. energy = -53.359764303269 Nuclear repulsion energy = 239.782728071039 Numeric. integr. density = 49.999997121459 Total iterative time = 1.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000005 -0.000008 0.000015 2 C -0.236205 -0.517682 0.422266 -0.000053 -0.000029 -0.000119 3 Cl 0.940871 2.062373 -1.682108 -0.000006 0.000019 0.000012 4 C 0.783949 0.024235 3.058684 0.000036 -0.000035 -0.000007 5 C 0.783898 -2.991449 -0.638476 -0.000823 -0.000365 -0.002833 6 H -3.810695 1.396208 1.015604 -0.000006 0.000006 -0.000002 7 H -3.880248 -1.901301 1.550733 0.000001 -0.000003 -0.000005 8 H -3.810485 -0.714739 -1.572031 0.000010 0.000000 0.000007 9 H 0.114307 1.840158 3.755337 0.000006 -0.000001 0.000006 10 H 2.840877 0.037782 3.070748 -0.000016 0.000003 -0.000005 11 H 0.136837 -1.446847 4.354884 -0.000007 0.000008 0.000002 12 H 0.114067 -3.309146 -2.547230 0.000908 0.000413 0.003076 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 12 xyz: 3(-) wall time: 190.4 date: Sat Apr 26 16:16:20 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 190.6 Time prior to 1st pass: 190.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474896890 -8.58D+02 2.33D-05 3.62D-05 191.1 d= 0,ls=0.0,diis 2 -618.1474932445 -3.56D-06 1.01D-05 4.19D-06 191.5 d= 0,ls=0.0,diis 3 -618.1474934224 -1.78D-07 7.08D-06 2.75D-06 192.0 Total DFT energy = -618.147493422354 One electron energy = -1322.571050153237 Coulomb energy = 518.040149378861 Exchange-Corr. energy = -53.356661707301 Nuclear repulsion energy = 239.740069059323 Numeric. integr. density = 49.999984770630 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000004 -0.000013 -0.000011 2 C -0.236205 -0.517682 0.422266 0.000061 0.000023 0.000138 3 Cl 0.940871 2.062373 -1.682108 0.000003 0.000012 -0.000018 4 C 0.783949 0.024235 3.058684 -0.000039 0.000012 -0.000009 5 C 0.783898 -2.991449 -0.638476 0.000791 0.000355 0.002737 6 H -3.810695 1.396208 1.015604 -0.000007 -0.000002 0.000000 7 H -3.880248 -1.901301 1.550733 0.000008 0.000003 0.000003 8 H -3.810485 -0.714739 -1.572031 -0.000007 -0.000001 -0.000010 9 H 0.114307 1.840158 3.755337 -0.000002 0.000003 -0.000002 10 H 2.840877 0.037782 3.070748 0.000005 0.000006 -0.000008 11 H 0.136837 -1.446847 4.354884 0.000000 -0.000005 0.000014 12 H 0.114067 -3.309146 -2.567230 -0.000872 -0.000408 -0.002972 13 H 0.136721 -4.556540 0.542410 0.000000 0.000000 0.000000 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 13 xyz: 1(+) wall time: 192.8 date: Sat Apr 26 16:16:22 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 193.0 Time prior to 1st pass: 193.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475052995 -8.58D+02 2.23D-05 1.20D-05 193.4 d= 0,ls=0.0,diis 2 -618.1475068837 -1.58D-06 7.17D-06 4.68D-07 193.9 d= 0,ls=0.0,diis 3 -618.1475068946 -1.10D-08 3.26D-06 4.43D-07 194.3 Total DFT energy = -618.147506894613 One electron energy = -1322.614268781643 Coulomb energy = 518.060514739203 Exchange-Corr. energy = -53.358676827858 Nuclear repulsion energy = 239.764923975685 Numeric. integr. density = 49.999994450326 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000001 -0.000001 -0.000023 2 C -0.236205 -0.517682 0.422266 0.000016 0.000064 -0.000040 3 Cl 0.940871 2.062373 -1.682108 0.000016 0.000038 -0.000003 4 C 0.783949 0.024235 3.058684 -0.000009 -0.000031 -0.000004 5 C 0.783898 -2.991449 -0.638476 -0.000727 -0.000601 0.000444 6 H -3.810695 1.396208 1.015604 -0.000004 -0.000000 0.000003 7 H -3.880248 -1.901301 1.550733 0.000007 0.000008 -0.000003 8 H -3.810485 -0.714739 -1.572031 0.000007 -0.000005 0.000004 9 H 0.114307 1.840158 3.755337 0.000008 0.000003 0.000000 10 H 2.840877 0.037782 3.070748 -0.000006 0.000009 -0.000001 11 H 0.136837 -1.446847 4.354884 0.000000 -0.000000 0.000008 12 H 0.114067 -3.309146 -2.557230 0.000031 0.000090 -0.000043 13 H 0.146721 -4.556540 0.542410 0.000753 0.000684 -0.000538 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 13 xyz: 1(-) wall time: 195.2 date: Sat Apr 26 16:16:24 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 195.4 Time prior to 1st pass: 195.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475053436 -8.58D+02 2.34D-05 1.20D-05 195.8 d= 0,ls=0.0,diis 2 -618.1475069310 -1.59D-06 9.21D-06 4.77D-07 196.3 d= 0,ls=0.0,diis 3 -618.1475069399 -8.91D-09 3.84D-06 4.55D-07 196.8 Total DFT energy = -618.147506939883 One electron energy = -1322.602803308970 Coulomb energy = 518.055333734164 Exchange-Corr. energy = -53.357731890520 Nuclear repulsion energy = 239.757694525442 Numeric. integr. density = 49.999994374012 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000004 0.000005 -0.000015 2 C -0.236205 -0.517682 0.422266 -0.000028 -0.000056 0.000089 3 Cl 0.940871 2.062373 -1.682108 -0.000006 -0.000014 0.000007 4 C 0.783949 0.024235 3.058684 -0.000009 -0.000024 -0.000002 5 C 0.783898 -2.991449 -0.638476 0.000745 0.000598 -0.000503 6 H -3.810695 1.396208 1.015604 -0.000002 0.000001 0.000006 7 H -3.880248 -1.901301 1.550733 0.000009 -0.000003 -0.000006 8 H -3.810485 -0.714739 -1.572031 0.000005 -0.000009 0.000003 9 H 0.114307 1.840158 3.755337 0.000010 -0.000001 0.000002 10 H 2.840877 0.037782 3.070748 -0.000004 0.000012 -0.000002 11 H 0.136837 -1.446847 4.354884 -0.000007 -0.000002 0.000012 12 H 0.114067 -3.309146 -2.557230 -0.000032 -0.000093 0.000067 13 H 0.126721 -4.556540 0.542410 -0.000759 -0.000645 0.000533 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 13 xyz: 2(+) wall time: 197.6 date: Sat Apr 26 16:16:27 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 197.8 Time prior to 1st pass: 197.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474973625 -8.58D+02 1.97D-05 2.68D-05 198.2 d= 0,ls=0.0,diis 2 -618.1475000746 -2.71D-06 9.68D-06 2.86D-06 198.7 d= 0,ls=0.0,diis 3 -618.1475001850 -1.10D-07 4.89D-06 2.00D-06 199.1 Total DFT energy = -618.147500184968 One electron energy = -1322.651337452034 Coulomb energy = 518.078835681905 Exchange-Corr. energy = -53.359483780251 Nuclear repulsion energy = 239.784485365412 Numeric. integr. density = 49.999996823196 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000001 0.000016 -0.000000 2 C -0.236205 -0.517682 0.422266 -0.000110 -0.000238 0.000173 3 Cl 0.940871 2.062373 -1.682108 0.000014 -0.000056 -0.000006 4 C 0.783949 0.024235 3.058684 -0.000003 0.000015 0.000004 5 C 0.783898 -2.991449 -0.638476 -0.000610 -0.001929 0.001118 6 H -3.810695 1.396208 1.015604 -0.000003 0.000008 0.000004 7 H -3.880248 -1.901301 1.550733 0.000015 0.000012 -0.000009 8 H -3.810485 -0.714739 -1.572031 0.000006 -0.000013 0.000001 9 H 0.114307 1.840158 3.755337 0.000003 -0.000002 -0.000004 10 H 2.840877 0.037782 3.070748 -0.000006 0.000008 0.000007 11 H 0.136837 -1.446847 4.354884 0.000001 0.000004 -0.000014 12 H 0.114067 -3.309146 -2.557230 0.000034 0.000044 -0.000015 13 H 0.136721 -4.546540 0.542410 0.000673 0.002140 -0.001240 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 13 xyz: 2(-) wall time: 199.9 date: Sat Apr 26 16:16:29 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 200.1 Time prior to 1st pass: 200.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474939726 -8.58D+02 2.09D-05 2.66D-05 200.5 d= 0,ls=0.0,diis 2 -618.1474966742 -2.70D-06 8.93D-06 2.82D-06 201.0 d= 0,ls=0.0,diis 3 -618.1474967823 -1.08D-07 5.21D-06 2.00D-06 201.4 Total DFT energy = -618.147496782282 One electron energy = -1322.565959587877 Coulomb energy = 518.037116271185 Exchange-Corr. energy = -53.356934553447 Nuclear repulsion energy = 239.738281087856 Numeric. integr. density = 49.999978056008 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000005 0.000001 -0.000002 2 C -0.236205 -0.517682 0.422266 0.000120 0.000200 -0.000163 3 Cl 0.940871 2.062373 -1.682108 -0.000007 0.000069 -0.000010 4 C 0.783949 0.024235 3.058684 -0.000002 -0.000018 -0.000012 5 C 0.783898 -2.991449 -0.638476 0.000590 0.001893 -0.001068 6 H -3.810695 1.396208 1.015604 0.000002 -0.000000 0.000005 7 H -3.880248 -1.901301 1.550733 -0.000029 -0.000004 0.000013 8 H -3.810485 -0.714739 -1.572031 0.000005 -0.000001 -0.000006 9 H 0.114307 1.840158 3.755337 -0.000001 -0.000003 -0.000003 10 H 2.840877 0.037782 3.070748 0.000001 -0.000008 -0.000004 11 H 0.136837 -1.446847 4.354884 -0.000002 -0.000009 0.000020 12 H 0.114067 -3.309146 -2.557230 -0.000021 -0.000052 0.000027 13 H 0.136721 -4.566540 0.542410 -0.000667 -0.002065 0.001196 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 13 xyz: 3(+) wall time: 202.2 date: Sat Apr 26 16:16:31 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 202.4 Time prior to 1st pass: 202.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475050486 -8.58D+02 2.43D-05 1.88D-05 202.9 d= 0,ls=0.0,diis 2 -618.1475072177 -2.17D-06 7.20D-06 1.48D-06 203.3 d= 0,ls=0.0,diis 3 -618.1475072647 -4.71D-08 3.31D-06 1.13D-06 203.7 Total DFT energy = -618.147507264704 One electron energy = -1322.593260230436 Coulomb energy = 518.050647546447 Exchange-Corr. energy = -53.357304788875 Nuclear repulsion energy = 239.752410208159 Numeric. integr. density = 50.000019320723 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000034 -0.000013 -0.000001 2 C -0.236205 -0.517682 0.422266 -0.000126 -0.000025 0.000084 3 Cl 0.940871 2.062373 -1.682108 0.000004 -0.000009 0.000009 4 C 0.783949 0.024235 3.058684 0.000004 -0.000004 -0.000008 5 C 0.783898 -2.991449 -0.638476 0.000487 0.001093 -0.001334 6 H -3.810695 1.396208 1.015604 0.000002 0.000001 -0.000000 7 H -3.880248 -1.901301 1.550733 0.000008 -0.000007 -0.000003 8 H -3.810485 -0.714739 -1.572031 0.000009 -0.000007 -0.000004 9 H 0.114307 1.840158 3.755337 -0.000006 -0.000003 0.000005 10 H 2.840877 0.037782 3.070748 -0.000004 0.000010 -0.000002 11 H 0.136837 -1.446847 4.354884 -0.000012 -0.000009 0.000009 12 H 0.114067 -3.309146 -2.557230 0.000110 0.000221 -0.000163 13 H 0.136721 -4.556540 0.552410 -0.000517 -0.001214 0.001419 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 13 xyz: 3(-) wall time: 204.5 date: Sat Apr 26 16:16:34 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 204.7 Time prior to 1st pass: 204.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475024210 -8.58D+02 2.33D-05 1.89D-05 205.2 d= 0,ls=0.0,diis 2 -618.1475045968 -2.18D-06 8.99D-06 1.50D-06 205.6 d= 0,ls=0.0,diis 3 -618.1475046441 -4.73D-08 4.03D-06 1.14D-06 206.0 Total DFT energy = -618.147504644142 One electron energy = -1322.623886077856 Coulomb energy = 518.065237355801 Exchange-Corr. energy = -53.359112091817 Nuclear repulsion energy = 239.770256169730 Numeric. integr. density = 50.000001942435 Total iterative time = 1.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000004 -0.000023 -0.000003 2 C -0.236205 -0.517682 0.422266 0.000031 0.000072 -0.000018 3 Cl 0.940871 2.062373 -1.682108 -0.000003 0.000033 -0.000029 4 C 0.783949 0.024235 3.058684 0.000002 -0.000011 -0.000018 5 C 0.783898 -2.991449 -0.638476 -0.000465 -0.001104 0.001323 6 H -3.810695 1.396208 1.015604 0.000003 0.000007 0.000000 7 H -3.880248 -1.901301 1.550733 0.000002 0.000004 -0.000002 8 H -3.810485 -0.714739 -1.572031 -0.000002 0.000001 0.000004 9 H 0.114307 1.840158 3.755337 -0.000009 -0.000004 -0.000000 10 H 2.840877 0.037782 3.070748 0.000001 0.000002 0.000001 11 H 0.136837 -1.446847 4.354884 0.000005 0.000010 0.000003 12 H 0.114067 -3.309146 -2.557230 -0.000086 -0.000241 0.000166 13 H 0.136721 -4.556540 0.532410 0.000534 0.001251 -0.001428 14 H 2.840822 -3.000903 -0.654256 0.000000 0.000000 0.000000 atom: 14 xyz: 1(+) wall time: 206.8 date: Sat Apr 26 16:16:36 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 207.0 Time prior to 1st pass: 207.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474954830 -8.58D+02 2.51D-05 4.02D-05 207.5 d= 0,ls=0.0,diis 2 -618.1474993693 -3.89D-06 1.02D-05 4.82D-06 207.9 d= 0,ls=0.0,diis 3 -618.1474995809 -2.12D-07 7.81D-06 3.08D-06 208.4 Total DFT energy = -618.147499580915 One electron energy = -1322.567931243012 Coulomb energy = 518.038663917289 Exchange-Corr. energy = -53.356555392448 Nuclear repulsion energy = 239.738323137255 Numeric. integr. density = 50.000032982042 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000023 0.000031 -0.000001 2 C -0.236205 -0.517682 0.422266 -0.000099 0.000005 0.000067 3 Cl 0.940871 2.062373 -1.682108 0.000020 0.000009 -0.000017 4 C 0.783949 0.024235 3.058684 -0.000018 -0.000018 -0.000033 5 C 0.783898 -2.991449 -0.638476 -0.003067 -0.000012 -0.000011 6 H -3.810695 1.396208 1.015604 -0.000008 0.000009 0.000001 7 H -3.880248 -1.901301 1.550733 -0.000012 -0.000011 -0.000005 8 H -3.810485 -0.714739 -1.572031 -0.000014 -0.000004 -0.000003 9 H 0.114307 1.840158 3.755337 -0.000004 -0.000002 -0.000007 10 H 2.840877 0.037782 3.070748 0.000008 0.000006 0.000004 11 H 0.136837 -1.446847 4.354884 -0.000007 0.000000 0.000006 12 H 0.114067 -3.309146 -2.557230 -0.000085 -0.000009 0.000001 13 H 0.136721 -4.556540 0.542410 -0.000088 0.000001 0.000012 14 H 2.850822 -3.000903 -0.654256 0.003351 -0.000006 -0.000014 atom: 14 xyz: 1(-) wall time: 209.2 date: Sat Apr 26 16:16:38 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 209.3 Time prior to 1st pass: 209.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1474866685 -8.58D+02 2.59D-05 4.08D-05 209.8 d= 0,ls=0.0,diis 2 -618.1474905830 -3.91D-06 1.38D-05 4.93D-06 210.3 d= 0,ls=0.0,diis 3 -618.1474908079 -2.25D-07 7.79D-06 3.10D-06 210.8 Total DFT energy = -618.147490807895 One electron energy = -1322.649442086486 Coulomb energy = 518.077323348156 Exchange-Corr. energy = -53.359876028021 Nuclear repulsion energy = 239.784503958456 Numeric. integr. density = 49.999984405598 Total iterative time = 1.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 -0.000001 -0.000036 -0.000032 2 C -0.236205 -0.517682 0.422266 0.000170 -0.000004 0.000064 3 Cl 0.940871 2.062373 -1.682108 -0.000012 0.000020 -0.000004 4 C 0.783949 0.024235 3.058684 -0.000011 -0.000019 -0.000020 5 C 0.783898 -2.991449 -0.638476 0.003174 0.000015 -0.000017 6 H -3.810695 1.396208 1.015604 0.000005 0.000011 -0.000001 7 H -3.880248 -1.901301 1.550733 -0.000021 -0.000004 -0.000008 8 H -3.810485 -0.714739 -1.572031 -0.000003 -0.000003 -0.000000 9 H 0.114307 1.840158 3.755337 -0.000003 -0.000000 0.000005 10 H 2.840877 0.037782 3.070748 -0.000017 0.000002 -0.000020 11 H 0.136837 -1.446847 4.354884 -0.000014 0.000009 -0.000007 12 H 0.114067 -3.309146 -2.557230 0.000100 0.000006 0.000008 13 H 0.136721 -4.556540 0.542410 0.000090 0.000021 0.000002 14 H 2.830822 -3.000903 -0.654256 -0.003456 -0.000017 0.000028 atom: 14 xyz: 2(+) wall time: 211.6 date: Sat Apr 26 16:16:41 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 211.8 Time prior to 1st pass: 211.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475046453 -8.58D+02 2.40D-05 9.27D-06 212.2 d= 0,ls=0.0,diis 2 -618.1475059312 -1.29D-06 6.63D-06 8.66D-08 212.7 d= 0,ls=0.0,diis 3 -618.1475059432 -1.20D-08 3.57D-06 4.84D-08 213.2 Total DFT energy = -618.147505943150 One electron energy = -1322.626181392710 Coulomb energy = 518.066206900999 Exchange-Corr. energy = -53.358224960427 Nuclear repulsion energy = 239.770693508988 Numeric. integr. density = 49.999984066239 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000020 -0.000054 -0.000020 2 C -0.236205 -0.517682 0.422266 0.000303 -0.000067 -0.000028 3 Cl 0.940871 2.062373 -1.682108 0.000006 0.000028 -0.000009 4 C 0.783949 0.024235 3.058684 -0.000001 0.000017 0.000007 5 C 0.783898 -2.991449 -0.638476 -0.000066 -0.000455 -0.000001 6 H -3.810695 1.396208 1.015604 0.000020 0.000011 -0.000003 7 H -3.880248 -1.901301 1.550733 0.000002 -0.000005 -0.000007 8 H -3.810485 -0.714739 -1.572031 0.000002 -0.000017 -0.000002 9 H 0.114307 1.840158 3.755337 -0.000002 0.000000 0.000007 10 H 2.840877 0.037782 3.070748 -0.000006 0.000007 -0.000010 11 H 0.136837 -1.446847 4.354884 -0.000005 0.000007 0.000030 12 H 0.114067 -3.309146 -2.557230 -0.000043 -0.000000 0.000019 13 H 0.136721 -4.556540 0.542410 -0.000238 0.000032 -0.000004 14 H 2.840822 -2.990903 -0.654256 0.000007 0.000498 0.000021 atom: 14 xyz: 2(-) wall time: 214.0 date: Sat Apr 26 16:16:43 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 214.2 Time prior to 1st pass: 214.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475083920 -8.58D+02 2.28D-05 9.26D-06 214.6 d= 0,ls=0.0,diis 2 -618.1475096807 -1.29D-06 5.84D-06 8.89D-08 215.1 d= 0,ls=0.0,diis 3 -618.1475096899 -9.13D-09 4.05D-06 5.41D-08 215.5 Total DFT energy = -618.147509689879 One electron energy = -1322.590923356933 Coulomb energy = 518.049663706094 Exchange-Corr. energy = -53.358182728827 Nuclear repulsion energy = 239.751932689787 Numeric. integr. density = 50.000005274048 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000009 0.000035 0.000021 2 C -0.236205 -0.517682 0.422266 -0.000334 0.000050 0.000019 3 Cl 0.940871 2.062373 -1.682108 0.000010 -0.000003 -0.000002 4 C 0.783949 0.024235 3.058684 -0.000008 -0.000044 -0.000029 5 C 0.783898 -2.991449 -0.638476 0.000056 0.000454 -0.000010 6 H -3.810695 1.396208 1.015604 -0.000029 0.000004 -0.000000 7 H -3.880248 -1.901301 1.550733 -0.000003 0.000006 0.000003 8 H -3.810485 -0.714739 -1.572031 -0.000002 -0.000000 0.000004 9 H 0.114307 1.840158 3.755337 0.000010 0.000004 -0.000003 10 H 2.840877 0.037782 3.070748 0.000007 0.000011 0.000007 11 H 0.136837 -1.446847 4.354884 0.000001 -0.000003 0.000007 12 H 0.114067 -3.309146 -2.557230 0.000045 0.000004 -0.000003 13 H 0.136721 -4.556540 0.542410 0.000242 0.000006 0.000011 14 H 2.840822 -3.010903 -0.654256 -0.000003 -0.000524 -0.000024 atom: 14 xyz: 3(+) wall time: 216.4 date: Sat Apr 26 16:16:46 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 216.5 Time prior to 1st pass: 216.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475055964 -8.58D+02 2.02D-05 9.42D-06 217.0 d= 0,ls=0.0,diis 2 -618.1475069317 -1.34D-06 7.93D-06 6.36D-08 217.5 d= 0,ls=0.0,diis 3 -618.1475069417 -9.95D-09 3.96D-06 1.78D-08 217.9 Total DFT energy = -618.147506941694 One electron energy = -1322.613082308007 Coulomb energy = 518.060147852922 Exchange-Corr. energy = -53.358233020234 Nuclear repulsion energy = 239.763660533626 Numeric. integr. density = 49.999988096166 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000024 -0.000050 -0.000006 2 C -0.236205 -0.517682 0.422266 0.000100 0.000047 0.000021 3 Cl 0.940871 2.062373 -1.682108 -0.000008 0.000013 -0.000013 4 C 0.783949 0.024235 3.058684 0.000005 -0.000019 -0.000014 5 C 0.783898 -2.991449 -0.638476 0.000011 -0.000019 -0.000492 6 H -3.810695 1.396208 1.015604 0.000006 0.000010 0.000004 7 H -3.880248 -1.901301 1.550733 -0.000009 -0.000001 0.000000 8 H -3.810485 -0.714739 -1.572031 0.000011 -0.000006 -0.000005 9 H 0.114307 1.840158 3.755337 0.000003 0.000003 0.000002 10 H 2.840877 0.037782 3.070748 -0.000014 0.000004 0.000004 11 H 0.136837 -1.446847 4.354884 -0.000001 0.000006 0.000008 12 H 0.114067 -3.309146 -2.557230 -0.000305 -0.000010 0.000022 13 H 0.136721 -4.556540 0.542410 0.000187 0.000010 -0.000007 14 H 2.840822 -3.000903 -0.644256 -0.000012 0.000014 0.000475 atom: 14 xyz: 3(-) wall time: 218.7 date: Sat Apr 26 16:16:48 2025 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 218.9 Time prior to 1st pass: 218.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96840404 Stack Space remaining (MW): 96.84 96843972 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -618.1475140766 -8.58D+02 2.07D-05 9.43D-06 219.3 d= 0,ls=0.0,diis 2 -618.1475154130 -1.34D-06 8.15D-06 6.54D-08 219.8 d= 0,ls=0.0,diis 3 -618.1475154264 -1.35D-08 4.63D-06 1.98D-08 220.2 Total DFT energy = -618.147515426445 One electron energy = -1322.603976647925 Coulomb energy = 518.055701623335 Exchange-Corr. energy = -53.358177913591 Nuclear repulsion energy = 239.758937511735 Numeric. integr. density = 50.000039794952 Total iterative time = 1.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -3.111612 -0.416385 0.339482 0.000022 0.000025 0.000004 2 C -0.236205 -0.517682 0.422266 -0.000113 -0.000045 0.000030 3 Cl 0.940871 2.062373 -1.682108 0.000011 0.000014 -0.000007 4 C 0.783949 0.024235 3.058684 -0.000007 -0.000009 -0.000015 5 C 0.783898 -2.991449 -0.638476 -0.000020 0.000034 0.000479 6 H -3.810695 1.396208 1.015604 -0.000025 0.000006 -0.000005 7 H -3.880248 -1.901301 1.550733 -0.000007 0.000002 0.000004 8 H -3.810485 -0.714739 -1.572031 0.000000 -0.000003 -0.000010 9 H 0.114307 1.840158 3.755337 0.000011 -0.000002 0.000002 10 H 2.840877 0.037782 3.070748 -0.000001 0.000008 0.000002 11 H 0.136837 -1.446847 4.354884 -0.000007 -0.000008 0.000009 12 H 0.114067 -3.309146 -2.557230 0.000301 0.000003 -0.000011 13 H 0.136721 -4.556540 0.542410 -0.000190 0.000017 0.000005 14 H 2.840822 -3.000903 -0.664256 0.000023 -0.000041 -0.000486 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 4 5 6 7 8 1 0.4595 -0.0084 0.0073 -0.1790 0.0108 -0.0088 -0.0146 -0.0088 2 -0.0084 0.5781 0.0086 0.0093 -0.0722 -0.0070 -0.0254 -0.0120 3 0.0073 0.0086 0.5816 -0.0075 -0.0071 -0.0750 0.0210 0.0100 4 -0.1790 0.0093 -0.0075 0.4555 -0.0427 0.0347 -0.0357 -0.0054 5 0.0108 -0.0722 -0.0071 -0.0427 0.3817 0.0762 -0.0049 -0.0454 6 -0.0088 -0.0070 -0.0750 0.0347 0.0762 0.4129 0.0037 0.0093 7 -0.0146 -0.0254 0.0210 -0.0357 -0.0049 0.0037 0.0459 0.0292 8 -0.0088 -0.0120 0.0100 -0.0054 -0.0454 0.0093 0.0292 0.0961 9 0.0076 0.0098 -0.0077 0.0043 0.0095 -0.0417 -0.0239 -0.0520 10 -0.0195 -0.0067 -0.0353 -0.0923 -0.0017 -0.0384 0.0015 -0.0030 11 -0.0008 0.0025 -0.0011 -0.0019 -0.0752 -0.0269 0.0011 -0.0086 12 -0.0095 -0.0022 -0.0011 -0.0365 -0.0247 -0.1612 0.0000 0.0103 13 -0.0197 0.0332 0.0135 -0.0917 0.0368 0.0092 0.0014 -0.0116 14 0.0088 0.0004 -0.0027 0.0356 -0.1481 -0.0393 0.0003 -0.0333 15 0.0036 -0.0012 0.0018 0.0082 -0.0416 -0.0884 -0.0010 0.0226 16 -0.0736 0.0748 0.0276 -0.0136 0.0300 0.0124 0.0015 0.0001 17 0.0778 -0.2556 -0.0777 0.0012 -0.0052 -0.0053 -0.0005 0.0014 18 0.0280 -0.0793 -0.0771 0.0009 0.0020 -0.0016 -0.0005 0.0003 19 -0.0817 -0.0650 0.0539 -0.0124 -0.0241 0.0179 -0.0058 -0.0023 20 -0.0654 -0.1798 0.1082 -0.0019 -0.0027 -0.0003 -0.0005 0.0014 21 0.0540 0.1075 -0.1358 0.0005 0.0034 -0.0004 0.0007 -0.0007 22 -0.0761 -0.0114 -0.0773 -0.0132 -0.0039 -0.0328 0.0013 0.0002 23 -0.0122 -0.0532 -0.0381 0.0007 -0.0013 0.0041 0.0003 -0.0001 24 -0.0819 -0.0364 -0.2794 -0.0007 0.0011 0.0017 0.0005 -0.0002 25 0.0010 -0.0005 -0.0001 0.0028 -0.0119 -0.0020 -0.0004 -0.0001 26 -0.0021 0.0003 0.0001 0.0068 -0.0071 -0.0029 -0.0004 0.0011 27 0.0031 0.0004 0.0021 0.0059 -0.0290 -0.0142 0.0002 -0.0004 28 -0.0013 -0.0007 -0.0032 -0.0114 0.0006 -0.0018 0.0011 0.0002 29 -0.0018 0.0001 -0.0029 0.0007 -0.0001 0.0057 0.0004 -0.0001 30 -0.0015 -0.0011 -0.0061 -0.0326 0.0006 -0.0009 0.0000 -0.0003 31 0.0003 0.0005 -0.0001 0.0009 0.0069 -0.0058 0.0018 0.0010 32 -0.0000 0.0004 -0.0003 0.0025 0.0006 -0.0016 0.0007 0.0023 33 0.0015 -0.0001 0.0022 0.0081 0.0213 -0.0225 -0.0008 0.0017 34 0.0010 -0.0001 0.0006 0.0028 -0.0006 0.0113 -0.0003 -0.0001 35 -0.0016 0.0019 -0.0001 -0.0056 -0.0106 -0.0296 -0.0001 0.0016 36 0.0005 0.0002 0.0013 -0.0057 -0.0026 -0.0128 -0.0004 0.0003 37 0.0002 -0.0003 -0.0004 0.0022 0.0060 -0.0064 0.0011 0.0026 38 -0.0003 0.0007 0.0001 -0.0115 -0.0219 0.0168 0.0011 -0.0063 39 0.0015 0.0005 0.0001 -0.0078 -0.0049 0.0051 0.0004 -0.0021 40 0.0012 0.0034 0.0015 -0.0135 0.0004 0.0001 0.0016 -0.0005 41 0.0006 -0.0045 -0.0020 0.0319 -0.0059 -0.0024 -0.0002 0.0015 42 0.0001 -0.0038 -0.0005 0.0107 0.0046 -0.0004 -0.0010 -0.0000 9 10 11 12 13 14 15 16 1 0.0076 -0.0195 -0.0008 -0.0095 -0.0197 0.0088 0.0036 -0.0736 2 0.0098 -0.0067 0.0025 -0.0022 0.0332 0.0004 -0.0012 0.0748 3 -0.0077 -0.0353 -0.0011 -0.0011 0.0135 -0.0027 0.0018 0.0276 4 0.0043 -0.0923 -0.0019 -0.0365 -0.0917 0.0356 0.0082 -0.0136 5 0.0095 -0.0017 -0.0752 -0.0247 0.0368 -0.1481 -0.0416 0.0300 6 -0.0417 -0.0384 -0.0269 -0.1612 0.0092 -0.0393 -0.0884 0.0124 7 -0.0239 0.0015 0.0011 0.0000 0.0014 0.0003 -0.0010 0.0015 8 -0.0520 -0.0030 -0.0086 0.0103 -0.0116 -0.0333 0.0226 0.0001 9 0.0749 0.0113 0.0282 -0.0263 0.0007 0.0052 -0.0014 -0.0009 10 0.0113 0.5736 -0.0095 -0.0320 0.0060 0.0014 0.0101 0.0010 11 0.0282 -0.0095 0.5761 -0.0047 -0.0094 -0.0062 -0.0321 0.0006 12 -0.0263 -0.0320 -0.0047 0.4686 -0.0023 -0.0119 -0.0174 -0.0002 13 0.0007 0.0060 -0.0094 -0.0023 0.5737 0.0293 0.0157 -0.0068 14 0.0052 0.0014 -0.0062 -0.0119 0.0293 0.4745 -0.0246 -0.0008 15 -0.0014 0.0101 -0.0321 -0.0174 0.0157 -0.0246 0.5692 -0.0012 16 -0.0009 0.0010 0.0006 -0.0002 -0.0068 -0.0008 -0.0012 0.0849 17 0.0001 -0.0001 0.0018 0.0019 0.0008 0.0007 0.0014 -0.0848 18 -0.0001 -0.0004 -0.0002 0.0002 0.0017 0.0004 0.0001 -0.0308 19 0.0029 0.0015 -0.0004 0.0005 0.0011 -0.0000 -0.0004 0.0039 20 -0.0004 -0.0001 0.0004 0.0002 -0.0002 0.0002 0.0007 -0.0106 21 0.0014 -0.0000 -0.0011 -0.0004 0.0011 -0.0007 -0.0002 -0.0058 22 -0.0003 -0.0073 -0.0003 0.0013 0.0017 -0.0021 -0.0010 0.0046 23 -0.0006 -0.0008 -0.0004 -0.0007 -0.0000 -0.0003 0.0002 -0.0103 24 0.0013 -0.0008 -0.0007 -0.0001 -0.0004 0.0008 -0.0006 -0.0023 25 0.0000 -0.0785 0.0787 0.0275 -0.0002 0.0008 -0.0010 -0.0003 26 0.0004 0.0767 -0.2552 -0.0782 -0.0027 0.0003 -0.0013 -0.0009 27 0.0010 0.0294 -0.0739 -0.0749 -0.0022 -0.0000 -0.0065 -0.0000 28 0.0004 -0.3128 -0.0015 0.0018 0.0011 -0.0013 0.0005 0.0010 29 0.0001 -0.0025 -0.0483 -0.0015 -0.0013 -0.0002 0.0003 -0.0009 30 0.0012 0.0052 -0.0010 -0.0469 -0.0004 0.0007 0.0007 0.0003 31 -0.0020 -0.0739 -0.0580 0.0498 0.0006 0.0002 0.0011 -0.0004 32 -0.0004 -0.0591 -0.1786 0.1122 -0.0009 0.0002 0.0008 -0.0005 33 -0.0057 0.0495 0.1123 -0.1445 0.0005 0.0009 0.0015 -0.0005 34 0.0001 -0.0003 0.0014 -0.0001 -0.0784 -0.0113 -0.0825 -0.0002 35 -0.0001 0.0025 -0.0048 -0.0013 -0.0128 -0.0507 -0.0319 -0.0011 36 0.0015 0.0038 -0.0024 0.0001 -0.0807 -0.0360 -0.2785 0.0000 37 -0.0005 -0.0000 -0.0003 -0.0001 -0.0736 -0.0599 0.0474 -0.0001 38 0.0002 -0.0001 0.0017 0.0008 -0.0600 -0.1911 0.1093 -0.0003 39 0.0019 0.0001 0.0003 0.0005 0.0476 0.1099 -0.1328 -0.0001 40 -0.0006 -0.0004 0.0001 -0.0006 -0.3120 -0.0014 0.0003 -0.0006 41 -0.0003 0.0004 0.0030 0.0018 -0.0061 -0.0454 0.0005 0.0024 42 -0.0003 0.0006 -0.0005 0.0000 0.0015 -0.0027 -0.0486 0.0016 17 18 19 20 21 22 23 24 1 0.0778 0.0280 -0.0817 -0.0654 0.0540 -0.0761 -0.0122 -0.0819 2 -0.2556 -0.0793 -0.0650 -0.1798 0.1075 -0.0114 -0.0532 -0.0364 3 -0.0777 -0.0771 0.0539 0.1082 -0.1358 -0.0773 -0.0381 -0.2794 4 0.0012 0.0009 -0.0124 -0.0019 0.0005 -0.0132 0.0007 -0.0007 5 -0.0052 0.0020 -0.0241 -0.0027 0.0034 -0.0039 -0.0013 0.0011 6 -0.0053 -0.0016 0.0179 -0.0003 -0.0004 -0.0328 0.0041 0.0017 7 -0.0005 -0.0005 -0.0058 -0.0005 0.0007 0.0013 0.0003 0.0005 8 0.0014 0.0003 -0.0023 0.0014 -0.0007 0.0002 -0.0001 -0.0002 9 0.0001 -0.0001 0.0029 -0.0004 0.0014 -0.0003 -0.0006 0.0013 10 -0.0001 -0.0004 0.0015 -0.0001 -0.0000 -0.0073 -0.0008 -0.0008 11 0.0018 -0.0002 -0.0004 0.0004 -0.0011 -0.0003 -0.0004 -0.0007 12 0.0019 0.0002 0.0005 0.0002 -0.0004 0.0013 -0.0007 -0.0001 13 0.0008 0.0017 0.0011 -0.0002 0.0011 0.0017 -0.0000 -0.0004 14 0.0007 0.0004 -0.0000 0.0002 -0.0007 -0.0021 -0.0003 0.0008 15 0.0014 0.0001 -0.0004 0.0007 -0.0002 -0.0010 0.0002 -0.0006 16 -0.0848 -0.0308 0.0039 -0.0106 -0.0058 0.0046 -0.0103 -0.0023 17 0.2769 0.0861 0.0067 -0.0197 -0.0073 0.0002 -0.0034 -0.0013 18 0.0861 0.0790 -0.0078 0.0168 0.0071 0.0104 -0.0271 -0.0090 19 0.0067 -0.0078 0.0891 0.0742 -0.0609 0.0051 0.0084 -0.0051 20 -0.0197 0.0168 0.0742 0.1948 -0.1211 0.0030 0.0038 -0.0026 21 -0.0073 0.0071 -0.0609 -0.1211 0.1452 0.0104 0.0216 -0.0164 22 0.0002 0.0104 0.0051 0.0030 0.0104 0.0836 0.0133 0.0896 23 -0.0034 -0.0271 0.0084 0.0038 0.0216 0.0133 0.0528 0.0402 24 -0.0013 -0.0090 -0.0051 -0.0026 -0.0164 0.0896 0.0402 0.3025 25 -0.0003 -0.0006 0.0001 -0.0001 0.0001 -0.0002 0.0005 0.0002 26 0.0007 0.0002 -0.0006 -0.0000 0.0006 -0.0003 0.0005 0.0006 27 0.0007 0.0004 -0.0001 -0.0001 0.0001 0.0003 0.0003 0.0002 28 0.0004 0.0004 -0.0004 -0.0002 0.0006 -0.0003 0.0001 0.0003 29 0.0003 -0.0005 -0.0010 -0.0005 -0.0004 -0.0008 0.0005 -0.0001 30 0.0003 0.0002 0.0001 -0.0003 0.0001 -0.0021 -0.0002 0.0001 31 0.0002 0.0003 -0.0005 0.0007 -0.0003 0.0008 -0.0008 0.0002 32 -0.0004 0.0002 0.0009 0.0010 -0.0003 0.0005 -0.0001 -0.0006 33 0.0002 -0.0000 -0.0002 -0.0003 0.0007 0.0000 0.0000 0.0004 34 -0.0001 -0.0005 0.0001 -0.0000 0.0000 -0.0002 0.0005 0.0003 35 -0.0001 0.0004 -0.0017 0.0005 0.0011 0.0008 0.0004 0.0000 36 0.0004 -0.0001 -0.0003 -0.0003 -0.0004 0.0009 0.0000 0.0009 37 -0.0001 -0.0002 -0.0001 0.0006 0.0002 0.0001 0.0002 0.0001 38 0.0004 -0.0001 0.0022 0.0008 -0.0011 0.0001 -0.0006 0.0004 39 -0.0003 -0.0000 0.0003 -0.0005 -0.0000 0.0005 -0.0004 -0.0004 40 -0.0001 0.0001 0.0005 -0.0003 0.0001 -0.0006 -0.0001 -0.0001 41 0.0003 -0.0001 0.0003 -0.0005 -0.0005 0.0002 -0.0009 -0.0003 42 0.0002 0.0005 -0.0001 -0.0002 -0.0002 0.0005 -0.0001 0.0002 25 26 27 28 29 30 31 32 1 0.0010 -0.0021 0.0031 -0.0013 -0.0018 -0.0015 0.0003 -0.0000 2 -0.0005 0.0003 0.0004 -0.0007 0.0001 -0.0011 0.0005 0.0004 3 -0.0001 0.0001 0.0021 -0.0032 -0.0029 -0.0061 -0.0001 -0.0003 4 0.0028 0.0068 0.0059 -0.0114 0.0007 -0.0326 0.0009 0.0025 5 -0.0119 -0.0071 -0.0290 0.0006 -0.0001 0.0006 0.0069 0.0006 6 -0.0020 -0.0029 -0.0142 -0.0018 0.0057 -0.0009 -0.0058 -0.0016 7 -0.0004 -0.0004 0.0002 0.0011 0.0004 0.0000 0.0018 0.0007 8 -0.0001 0.0011 -0.0004 0.0002 -0.0001 -0.0003 0.0010 0.0023 9 0.0000 0.0004 0.0010 0.0004 0.0001 0.0012 -0.0020 -0.0004 10 -0.0785 0.0767 0.0294 -0.3128 -0.0025 0.0052 -0.0739 -0.0591 11 0.0787 -0.2552 -0.0739 -0.0015 -0.0483 -0.0010 -0.0580 -0.1786 12 0.0275 -0.0782 -0.0749 0.0018 -0.0015 -0.0469 0.0498 0.1122 13 -0.0002 -0.0027 -0.0022 0.0011 -0.0013 -0.0004 0.0006 -0.0009 14 0.0008 0.0003 -0.0000 -0.0013 -0.0002 0.0007 0.0002 0.0002 15 -0.0010 -0.0013 -0.0065 0.0005 0.0003 0.0007 0.0011 0.0008 16 -0.0003 -0.0009 -0.0000 0.0010 -0.0009 0.0003 -0.0004 -0.0005 17 -0.0003 0.0007 0.0007 0.0004 0.0003 0.0003 0.0002 -0.0004 18 -0.0006 0.0002 0.0004 0.0004 -0.0005 0.0002 0.0003 0.0002 19 0.0001 -0.0006 -0.0001 -0.0004 -0.0010 0.0001 -0.0005 0.0009 20 -0.0001 -0.0000 -0.0001 -0.0002 -0.0005 -0.0003 0.0007 0.0010 21 0.0001 0.0006 0.0001 0.0006 -0.0004 0.0001 -0.0003 -0.0003 22 -0.0002 -0.0003 0.0003 -0.0003 -0.0008 -0.0021 0.0008 0.0005 23 0.0005 0.0005 0.0003 0.0001 0.0005 -0.0002 -0.0008 -0.0001 24 0.0002 0.0006 0.0002 0.0003 -0.0001 0.0001 0.0002 -0.0006 25 0.0808 -0.0854 -0.0288 -0.0098 0.0289 0.0104 0.0034 -0.0096 26 -0.0854 0.2763 0.0859 0.0007 0.0008 0.0013 0.0068 -0.0191 27 -0.0288 0.0859 0.0834 0.0003 0.0002 -0.0006 -0.0085 0.0172 28 -0.0098 0.0007 0.0003 0.3406 0.0013 -0.0004 -0.0084 -0.0006 29 0.0289 0.0008 0.0002 0.0013 0.0470 0.0011 -0.0228 0.0002 30 0.0104 0.0013 -0.0006 -0.0004 0.0011 0.0520 0.0207 -0.0016 31 0.0034 0.0068 -0.0085 -0.0084 -0.0228 0.0207 0.0759 0.0654 32 -0.0096 -0.0191 0.0172 -0.0006 0.0002 -0.0016 0.0654 0.1928 33 -0.0050 -0.0069 0.0075 0.0011 -0.0010 0.0004 -0.0544 -0.1256 34 0.0008 0.0005 0.0011 0.0004 -0.0000 -0.0003 -0.0003 0.0003 35 0.0003 0.0003 -0.0021 0.0000 -0.0008 0.0004 0.0006 -0.0002 36 0.0004 -0.0002 0.0004 -0.0010 -0.0001 0.0002 -0.0003 0.0006 37 -0.0001 0.0002 -0.0001 -0.0001 -0.0002 0.0000 0.0004 0.0001 38 0.0002 0.0000 -0.0000 -0.0004 0.0008 0.0006 0.0001 0.0006 39 0.0001 0.0001 0.0003 -0.0002 0.0004 -0.0002 -0.0009 -0.0009 40 -0.0001 -0.0001 -0.0006 0.0013 0.0002 0.0012 0.0004 -0.0005 41 -0.0006 -0.0002 0.0005 -0.0007 -0.0002 -0.0009 -0.0003 0.0005 42 -0.0004 0.0002 0.0000 -0.0007 -0.0002 0.0001 0.0003 0.0007 33 34 35 36 37 38 39 40 1 0.0015 0.0010 -0.0016 0.0005 0.0002 -0.0003 0.0015 0.0012 2 -0.0001 -0.0001 0.0019 0.0002 -0.0003 0.0007 0.0005 0.0034 3 0.0022 0.0006 -0.0001 0.0013 -0.0004 0.0001 0.0001 0.0015 4 0.0081 0.0028 -0.0056 -0.0057 0.0022 -0.0115 -0.0078 -0.0135 5 0.0213 -0.0006 -0.0106 -0.0026 0.0060 -0.0219 -0.0049 0.0004 6 -0.0225 0.0113 -0.0296 -0.0128 -0.0064 0.0168 0.0051 0.0001 7 -0.0008 -0.0003 -0.0001 -0.0004 0.0011 0.0011 0.0004 0.0016 8 0.0017 -0.0001 0.0016 0.0003 0.0026 -0.0063 -0.0021 -0.0005 9 -0.0057 0.0001 -0.0001 0.0015 -0.0005 0.0002 0.0019 -0.0006 10 0.0495 -0.0003 0.0025 0.0038 -0.0000 -0.0001 0.0001 -0.0004 11 0.1123 0.0014 -0.0048 -0.0024 -0.0003 0.0017 0.0003 0.0001 12 -0.1445 -0.0001 -0.0013 0.0001 -0.0001 0.0008 0.0005 -0.0006 13 0.0005 -0.0784 -0.0128 -0.0807 -0.0736 -0.0600 0.0476 -0.3120 14 0.0009 -0.0113 -0.0507 -0.0360 -0.0599 -0.1911 0.1099 -0.0014 15 0.0015 -0.0825 -0.0319 -0.2785 0.0474 0.1093 -0.1328 0.0003 16 -0.0005 -0.0002 -0.0011 0.0000 -0.0001 -0.0003 -0.0001 -0.0006 17 0.0002 -0.0001 -0.0001 0.0004 -0.0001 0.0004 -0.0003 -0.0001 18 -0.0000 -0.0005 0.0004 -0.0001 -0.0002 -0.0001 -0.0000 0.0001 19 -0.0002 0.0001 -0.0017 -0.0003 -0.0001 0.0022 0.0003 0.0005 20 -0.0003 -0.0000 0.0005 -0.0003 0.0006 0.0008 -0.0005 -0.0003 21 0.0007 0.0000 0.0011 -0.0004 0.0002 -0.0011 -0.0000 0.0001 22 0.0000 -0.0002 0.0008 0.0009 0.0001 0.0001 0.0005 -0.0006 23 0.0000 0.0005 0.0004 0.0000 0.0002 -0.0006 -0.0004 -0.0001 24 0.0004 0.0003 0.0000 0.0009 0.0001 0.0004 -0.0004 -0.0001 25 -0.0050 0.0008 0.0003 0.0004 -0.0001 0.0002 0.0001 -0.0001 26 -0.0069 0.0005 0.0003 -0.0002 0.0002 0.0000 0.0001 -0.0001 27 0.0075 0.0011 -0.0021 0.0004 -0.0001 -0.0000 0.0003 -0.0006 28 0.0011 0.0004 0.0000 -0.0010 -0.0001 -0.0004 -0.0002 0.0013 29 -0.0010 -0.0000 -0.0008 -0.0001 -0.0002 0.0008 0.0004 0.0002 30 0.0004 -0.0003 0.0004 0.0002 0.0000 0.0006 -0.0002 0.0012 31 -0.0544 -0.0003 0.0006 -0.0003 0.0004 0.0001 -0.0009 0.0004 32 -0.1256 0.0003 -0.0002 0.0006 0.0001 0.0006 -0.0009 -0.0005 33 0.1606 0.0002 -0.0004 -0.0006 -0.0002 -0.0017 0.0003 0.0006 34 0.0002 0.0807 0.0114 0.0894 0.0032 0.0027 0.0098 -0.0093 35 -0.0004 0.0114 0.0567 0.0411 0.0091 0.0048 0.0231 -0.0008 36 -0.0006 0.0894 0.0411 0.3024 -0.0055 -0.0021 -0.0165 -0.0003 37 -0.0002 0.0032 0.0091 -0.0055 0.0756 0.0667 -0.0530 -0.0089 38 -0.0017 0.0027 0.0048 -0.0021 0.0667 0.2102 -0.1225 -0.0010 39 0.0003 0.0098 0.0231 -0.0165 -0.0530 -0.1225 0.1423 0.0005 40 0.0006 -0.0093 -0.0008 -0.0003 -0.0089 -0.0010 0.0005 0.3404 41 0.0012 -0.0044 -0.0002 0.0011 -0.0240 0.0013 -0.0007 0.0005 42 -0.0000 -0.0303 -0.0006 0.0017 0.0188 -0.0003 -0.0006 -0.0020 41 42 1 0.0006 0.0001 2 -0.0045 -0.0038 3 -0.0020 -0.0005 4 0.0319 0.0107 5 -0.0059 0.0046 6 -0.0024 -0.0004 7 -0.0002 -0.0010 8 0.0015 -0.0000 9 -0.0003 -0.0003 10 0.0004 0.0006 11 0.0030 -0.0005 12 0.0018 0.0000 13 -0.0061 0.0015 14 -0.0454 -0.0027 15 0.0005 -0.0486 16 0.0024 0.0016 17 0.0003 0.0002 18 -0.0001 0.0005 19 0.0003 -0.0001 20 -0.0005 -0.0002 21 -0.0005 -0.0002 22 0.0002 0.0005 23 -0.0009 -0.0001 24 -0.0003 0.0002 25 -0.0006 -0.0004 26 -0.0002 0.0002 27 0.0005 0.0000 28 -0.0007 -0.0007 29 -0.0002 -0.0002 30 -0.0009 0.0001 31 -0.0003 0.0003 32 0.0005 0.0007 33 0.0012 -0.0000 34 -0.0044 -0.0303 35 -0.0002 -0.0006 36 0.0011 0.0017 37 -0.0240 0.0188 38 0.0013 -0.0003 39 -0.0007 -0.0006 40 0.0005 -0.0020 41 0.0511 0.0025 42 0.0025 0.0481 finite difference derivative dipole; delta = 1.0000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.0519 [ -0.2493] d_dipole_x/ = -0.0227 [ -0.1089] d_dipole_x/ = 0.0184 [ 0.0884] d_dipole_x/ = 0.2930 [ 1.4076] d_dipole_x/ = 0.1985 [ 0.9533] d_dipole_x/ = -0.1615 [ -0.7759] d_dipole_x/ = -0.2981 [ -1.4320] d_dipole_x/ = -0.1401 [ -0.6730] d_dipole_x/ = 0.1153 [ 0.5537] d_dipole_x/ = 0.0036 [ 0.0173] d_dipole_x/ = -0.0269 [ -0.1294] d_dipole_x/ = -0.0512 [ -0.2462] d_dipole_x/ = 0.0037 [ 0.0179] d_dipole_x/ = 0.0463 [ 0.2223] d_dipole_x/ = 0.0402 [ 0.1930] d_dipole_x/ = 0.0372 [ 0.1788] d_dipole_x/ = 0.0616 [ 0.2957] d_dipole_x/ = 0.0155 [ 0.0746] d_dipole_x/ = 0.0095 [ 0.0458] d_dipole_x/ = -0.0563 [ -0.2705] d_dipole_x/ = 0.0457 [ 0.2193] d_dipole_x/ = 0.0336 [ 0.1614] d_dipole_x/ = -0.0010 [ -0.0047] d_dipole_x/ = -0.0636 [ -0.3055] d_dipole_x/ = 0.0411 [ 0.1972] d_dipole_x/ = 0.0566 [ 0.2720] d_dipole_x/ = 0.0016 [ 0.0077] d_dipole_x/ = -0.1231 [ -0.5911] d_dipole_x/ = 0.0082 [ 0.0396] d_dipole_x/ = 0.0223 [ 0.1071] d_dipole_x/ = 0.0529 [ 0.2540] d_dipole_x/ = -0.0537 [ -0.2579] d_dipole_x/ = 0.0276 [ 0.1328] d_dipole_x/ = 0.0414 [ 0.1987] d_dipole_x/ = 0.0127 [ 0.0608] d_dipole_x/ = -0.0544 [ -0.2613] d_dipole_x/ = 0.0527 [ 0.2532] d_dipole_x/ = -0.0402 [ -0.1931] d_dipole_x/ = 0.0451 [ 0.2168] d_dipole_x/ = -0.1220 [ -0.5861] d_dipole_x/ = -0.0210 [ -0.1009] d_dipole_x/ = -0.0124 [ -0.0596] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0409 [ 0.1966] d_dipole_y/ = 0.0027 [ 0.0129] d_dipole_y/ = 0.0230 [ 0.1104] d_dipole_y/ = 0.1979 [ 0.9505] d_dipole_y/ = 0.6366 [ 3.0576] d_dipole_y/ = -0.3543 [ -1.7019] d_dipole_y/ = -0.1478 [ -0.7100] d_dipole_y/ = -0.5337 [ -2.5637] d_dipole_y/ = 0.2526 [ 1.2131] d_dipole_y/ = -0.0573 [ -0.2750] d_dipole_y/ = -0.0221 [ -0.1063] d_dipole_y/ = -0.0445 [ -0.2138] d_dipole_y/ = -0.0168 [ -0.0805] d_dipole_y/ = -0.0274 [ -0.1316] d_dipole_y/ = 0.0314 [ 0.1508] d_dipole_y/ = 0.0356 [ 0.1710] d_dipole_y/ = -0.0864 [ -0.4148] d_dipole_y/ = -0.0651 [ -0.3126] d_dipole_y/ = -0.0547 [ -0.2626] d_dipole_y/ = -0.0343 [ -0.1648] d_dipole_y/ = 0.0948 [ 0.4554] d_dipole_y/ = -0.0018 [ -0.0087] d_dipole_y/ = 0.0711 [ 0.3414] d_dipole_y/ = -0.0264 [ -0.1266] d_dipole_y/ = 0.0708 [ 0.3399] d_dipole_y/ = -0.0824 [ -0.3958] d_dipole_y/ = -0.0435 [ -0.2089] d_dipole_y/ = -0.0063 [ -0.0304] d_dipole_y/ = 0.0654 [ 0.3144] d_dipole_y/ = -0.0084 [ -0.0405] d_dipole_y/ = -0.0529 [ -0.2539] d_dipole_y/ = -0.0343 [ -0.1646] d_dipole_y/ = 0.0893 [ 0.4289] d_dipole_y/ = 0.0035 [ 0.0167] d_dipole_y/ = 0.0580 [ 0.2787] d_dipole_y/ = -0.0355 [ -0.1703] d_dipole_y/ = -0.0386 [ -0.1853] d_dipole_y/ = -0.0745 [ -0.3576] d_dipole_y/ = 0.0836 [ 0.4017] d_dipole_y/ = 0.0059 [ 0.0285] d_dipole_y/ = 0.0579 [ 0.2780] d_dipole_y/ = -0.0115 [ -0.0555] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.0335 [ -0.1609] d_dipole_z/ = 0.0225 [ 0.1080] d_dipole_z/ = 0.0119 [ 0.0571] d_dipole_z/ = -0.1614 [ -0.7751] d_dipole_z/ = -0.3547 [ -1.7038] d_dipole_z/ = 0.4911 [ 2.3588] d_dipole_z/ = 0.1205 [ 0.5788] d_dipole_z/ = 0.2504 [ 1.2030] d_dipole_z/ = -0.4331 [ -2.0804] d_dipole_z/ = 0.0053 [ 0.0254] d_dipole_z/ = 0.0328 [ 0.1577] d_dipole_z/ = -0.0347 [ -0.1666] d_dipole_z/ = 0.0550 [ 0.2643] d_dipole_z/ = -0.0532 [ -0.2554] d_dipole_z/ = -0.0245 [ -0.1175] d_dipole_z/ = 0.0063 [ 0.0303] d_dipole_z/ = -0.0616 [ -0.2957] d_dipole_z/ = 0.0527 [ 0.2530] d_dipole_z/ = 0.0449 [ 0.2155] d_dipole_z/ = 0.0935 [ 0.4491] d_dipole_z/ = 0.0060 [ 0.0289] d_dipole_z/ = -0.0373 [ -0.1790] d_dipole_z/ = -0.0313 [ -0.1505] d_dipole_z/ = -0.1018 [ -0.4892] d_dipole_z/ = 0.0105 [ 0.0504] d_dipole_z/ = -0.0644 [ -0.3095] d_dipole_z/ = 0.0401 [ 0.1926] d_dipole_z/ = -0.0081 [ -0.0390] d_dipole_z/ = -0.0051 [ -0.0247] d_dipole_z/ = 0.0552 [ 0.2651] d_dipole_z/ = 0.0285 [ 0.1370] d_dipole_z/ = 0.0907 [ 0.4354] d_dipole_z/ = -0.0408 [ -0.1960] d_dipole_z/ = -0.0713 [ -0.3427] d_dipole_z/ = -0.0147 [ -0.0705] d_dipole_z/ = -0.0967 [ -0.4644] d_dipole_z/ = 0.0460 [ 0.2211] d_dipole_z/ = 0.0813 [ 0.3906] d_dipole_z/ = 0.0021 [ 0.0101] d_dipole_z/ = 0.0035 [ 0.0167] d_dipole_z/ = -0.0130 [ -0.0624] d_dipole_z/ = 0.0612 [ 0.2940] triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.hess derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.fd_ddipole Deleting state for dft with suffix hess /anfhome/eric.bylaska/Work/SNWC/arrows-189260/dft-b3lyp-189260.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 -3.1116119D+00 -4.1638537D-01 3.3948198D-01 1.2000000D+01 C 2 -2.3620484D-01 -5.1768250D-01 4.2226626D-01 1.2000000D+01 Cl 3 9.4087104D-01 2.0623729D+00 -1.6821079D+00 3.4968850D+01 C 4 7.8394915D-01 2.4234909D-02 3.0586835D+00 1.2000000D+01 C 5 7.8389794D-01 -2.9914495D+00 -6.3847591D-01 1.2000000D+01 H 6 -3.8106950D+00 1.3962080D+00 1.0156040D+00 1.0078250D+00 H 7 -3.8802480D+00 -1.9013012D+00 1.5507335D+00 1.0078250D+00 H 8 -3.8104847D+00 -7.1473861D-01 -1.5720313D+00 1.0078250D+00 H 9 1.1430732D-01 1.8401581D+00 3.7553365D+00 1.0078250D+00 H 10 2.8408766D+00 3.7782041D-02 3.0707476D+00 1.0078250D+00 H 11 1.3683677D-01 -1.4468470D+00 4.3548840D+00 1.0078250D+00 H 12 1.1406716D-01 -3.3091464D+00 -2.5572304D+00 1.0078250D+00 H 13 1.3672071D-01 -4.5565400D+00 5.4240951D-01 1.0078250D+00 H 14 2.8408215D+00 -3.0009033D+00 -6.5425610D-01 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 3.82948D+01 2 -7.02441D-01 4.81790D+01 3 6.08483D-01 7.16629D-01 4.84686D+01 4 -1.49152D+01 7.78004D-01 -6.26132D-01 3.79592D+01 5 8.98080D-01 -6.01893D+00 -5.87611D-01 -3.55423D+00 3.18042D+01 6 -7.29613D-01 -5.84210D-01 -6.25103D+00 2.89378D+00 6.34976D+00 3.44109D+01 7 -7.13511D-01 -1.23984D+00 1.02378D+00 -1.74384D+00 -2.38206D-01 1.79889D-01 1.31172D+00 8 -4.31930D-01 -5.83652D-01 4.87270D-01 -2.63877D-01 -2.21537D+00 4.54283D-01 8.34466D-01 2.74744D+00 9 3.69683D-01 4.76698D-01 -3.75184D-01 2.09834D-01 4.61632D-01 -2.03501D+00 -6.82281D-01 -1.48630D+00 2.14089D+00 10 -1.62647D+00 -5.61608D-01 -2.94407D+00 -7.69335D+00 -1.40654D-01 -3.19852D+00 7.38548D-02 -1.45583D-01 5.52722D-01 4.78022D+01 11 -6.85081D-02 2.05870D-01 -9.02215D-02 -1.62235D-01 -6.26678D+00 -2.24029D+00 5.34039D-02 -4.19453D-01 1.37555D+00 -7.91939D-01 12 -7.87701D-01 -1.80240D-01 -9.46622D-02 -3.03867D+00 -2.05753D+00 -1.34321D+01 1.50559D-03 5.02816D-01 -1.28483D+00 -2.66547D+00 13 -1.64173D+00 2.76536D+00 1.12490D+00 -7.64166D+00 3.07027D+00 7.66705D-01 6.72895D-02 -5.66779D-01 3.28964D-02 4.97215D-01 14 7.29985D-01 3.32794D-02 -2.23137D-01 2.96915D+00 -1.23452D+01 -3.27252D+00 1.57162D-02 -1.62360D+00 2.53642D-01 1.17606D-01 15 3.04000D-01 -9.60840D-02 1.49322D-01 6.85157D-01 -3.46769D+00 -7.36907D+00 -5.02404D-02 1.10249D+00 -6.93272D-02 8.43228D-01 16 -2.11731D+01 2.15183D+01 7.94812D+00 -3.91137D+00 8.62468D+00 3.55541D+00 2.47129D-01 1.10369D-02 -1.43744D-01 2.82049D-01 17 2.23658D+01 -7.35015D+01 -2.23436D+01 3.33168D-01 -1.49392D+00 -1.52095D+00 -8.50320D-02 2.36613D-01 1.80690D-02 -2.03406D-02 18 8.05220D+00 -2.28165D+01 -2.21699D+01 2.52412D-01 5.83615D-01 -4.66944D-01 -7.71148D-02 5.77909D-02 -1.69742D-02 -1.08012D-01 19 -2.35070D+01 -1.86971D+01 1.54946D+01 -3.56896D+00 -6.92434D+00 5.14186D+00 -9.71531D-01 -3.94945D-01 4.85321D-01 4.17556D-01 20 -1.88024D+01 -5.17036D+01 3.11089D+01 -5.55738D-01 -7.75672D-01 -8.72202D-02 -7.88272D-02 2.39687D-01 -6.21472D-02 -3.79884D-02 21 1.55363D+01 3.09135D+01 -3.90522D+01 1.53905D-01 9.88801D-01 -1.12447D-01 1.12190D-01 -1.19441D-01 2.39441D-01 -8.07866D-03 22 -2.18835D+01 -3.26733D+00 -2.22416D+01 -3.79284D+00 -1.13397D+00 -9.43419D+00 2.15529D-01 3.67906D-02 -4.93532D-02 -2.11057D+00 23 -3.51519D+00 -1.53038D+01 -1.09531D+01 2.06184D-01 -3.75029D-01 1.18105D+00 4.39707D-02 -1.45859D-02 -9.35370D-02 -2.28441D-01 24 -2.35527D+01 -1.04739D+01 -8.03548D+01 -2.12410D-01 3.10162D-01 4.99201D-01 8.34376D-02 -2.85268D-02 2.16726D-01 -2.26577D-01 25 2.75223D-01 -1.37563D-01 -3.08498D-02 8.04827D-01 -3.43451D+00 -5.87221D-01 -6.32640D-02 -2.03486D-02 6.97328D-03 -2.25617D+01 26 -6.14572D-01 8.15620D-02 1.52101D-02 1.95921D+00 -2.03823D+00 -8.30634D-01 -7.07168D-02 1.77556D-01 6.83153D-02 2.20568D+01 27 8.95451D-01 1.09230D-01 6.16148D-01 1.69627D+00 -8.33205D+00 -4.09343D+00 3.07137D-02 -5.93404D-02 1.73759D-01 8.45060D+00 28 -3.68983D-01 -1.95928D-01 -9.33460D-01 -3.28353D+00 1.67595D-01 -5.31456D-01 1.79971D-01 3.74076D-02 6.77805D-02 -8.99453D+01 29 -5.10004D-01 1.88910D-02 -8.47373D-01 2.14244D-01 -3.81183D-02 1.64410D+00 6.70427D-02 -1.43125D-02 1.16149D-02 -7.29767D-01 30 -4.28643D-01 -3.29944D-01 -1.75419D+00 -9.38225D+00 1.72982D-01 -2.57612D-01 1.57450D-04 -5.85990D-02 2.07813D-01 1.49615D+00 31 9.08620D-02 1.52104D-01 -4.13171D-02 2.55009D-01 1.99655D+00 -1.67422D+00 2.95742D-01 1.70452D-01 -3.35776D-01 -2.12515D+01 32 -8.84810D-03 1.22459D-01 -8.04152D-02 7.23364D-01 1.80836D-01 -4.51498D-01 1.25881D-01 3.83734D-01 -7.00232D-02 -1.69928D+01 33 4.38833D-01 -3.96372D-02 6.27913D-01 2.34290D+00 6.13885D+00 -6.48249D+00 -1.35764D-01 2.81214D-01 -9.52350D-01 1.42428D+01 34 2.78486D-01 -3.96389D-02 1.80282D-01 7.98195D-01 -1.66905D-01 3.26089D+00 -5.12965D-02 -2.51966D-02 2.49549D-02 -7.96515D-02 35 -4.56682D-01 5.48722D-01 -2.58080D-02 -1.62052D+00 -3.05951D+00 -8.50641D+00 -2.26336D-02 2.63337D-01 -1.32826D-02 7.27204D-01 36 1.32297D-01 6.51784D-02 3.76891D-01 -1.64031D+00 -7.47000D-01 -3.69414D+00 -7.43866D-02 5.53334D-02 2.46988D-01 1.08254D+00 37 5.00675D-02 -8.61368D-02 -1.08147D-01 6.35090D-01 1.72780D+00 -1.85026D+00 1.86578D-01 4.35060D-01 -8.15188D-02 -4.83122D-03 38 -7.42514D-02 2.14923D-01 1.95517D-02 -3.30830D+00 -6.29376D+00 4.82588D+00 1.80631D-01 -1.05309D+00 3.47072D-02 -1.46297D-02 39 4.28895D-01 1.39579D-01 2.67309D-02 -2.25668D+00 -1.39614D+00 1.46224D+00 6.16992D-02 -3.59644D-01 3.19463D-01 3.16225D-02 40 3.52148D-01 9.68824D-01 4.34318D-01 -3.86991D+00 1.24986D-01 3.13844D-02 2.68831D-01 -8.87227D-02 -1.04194D-01 -1.08675D-01 41 1.61838D-01 -1.28741D+00 -5.88601D-01 9.16467D+00 -1.69536D+00 -6.79402D-01 -2.96882D-02 2.57492D-01 -5.09110D-02 1.03268D-01 42 3.85542D-02 -1.08783D+00 -1.44756D-01 3.06310D+00 1.32673D+00 -1.28953D-01 -1.61235D-01 -5.71563D-03 -4.93585D-02 1.71136D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 4.80115D+01 12 -3.94574D-01 3.90485D+01 13 -7.86324D-01 -1.94574D-01 4.78104D+01 14 -5.18423D-01 -9.94592D-01 2.43954D+00 3.95446D+01 15 -2.67701D+00 -1.44689D+00 1.30539D+00 -2.04673D+00 4.74366D+01 16 1.60605D-01 -5.95388D-02 -1.94301D+00 -2.23250D-01 -3.42845D-01 8.42254D+01 17 5.09266D-01 5.60533D-01 2.44072D-01 2.04187D-01 3.97762D-01 -8.41195D+01 2.74712D+02 18 -5.46778D-02 6.76428D-02 4.82125D-01 1.25462D-01 3.67159D-02 -3.06081D+01 8.53839D+01 7.84263D+01 19 -1.26076D-01 1.37654D-01 3.24781D-01 -1.84862D-04 -1.11910D-01 3.85299D+00 6.63912D+00 -7.73718D+00 8.84222D+01 20 1.09179D-01 5.85806D-02 -4.96913D-02 5.48482D-02 1.94541D-01 -1.05613D+01 -1.95548D+01 1.66471D+01 7.36642D+01 1.93286D+02 21 -3.06635D-01 -1.03377D-01 3.09309D-01 -2.10452D-01 -5.43430D-02 -5.79595D+00 -7.28330D+00 7.08578D+00 -6.04233D+01 -1.20205D+02 22 -8.74655D-02 3.82498D-01 4.88571D-01 -6.11831D-01 -2.90215D-01 4.61337D+00 2.07892D-01 1.02796D+01 5.05152D+00 2.95172D+00 23 -1.05388D-01 -1.92912D-01 -1.32556D-02 -7.98117D-02 5.59910D-02 -1.01719D+01 -3.37219D+00 -2.68455D+01 8.33593D+00 3.77315D+00 24 -2.13215D-01 -3.49931D-02 -1.15820D-01 2.40971D-01 -1.59926D-01 -2.32263D+00 -1.32859D+00 -8.96486D+00 -5.07226D+00 -2.53511D+00 25 2.26249D+01 7.89518D+00 -4.66349D-02 2.22946D-01 -2.97936D-01 -2.77901D-01 -2.90976D-01 -6.10907D-01 1.26620D-01 -1.32458D-01 26 -7.33961D+01 -2.24869D+01 -7.66668D-01 7.65387D-02 -3.63774D-01 -8.52539D-01 6.82147D-01 1.66369D-01 -6.04634D-01 -2.94186D-02 27 -2.12513D+01 -2.15494D+01 -6.35781D-01 -5.37110D-03 -1.85831D+00 -2.71363D-02 6.81026D-01 3.92757D-01 -1.15088D-01 -1.08497D-01 28 -4.31595D-01 5.07657D-01 3.23082D-01 -3.68060D-01 1.48861D-01 9.68100D-01 3.66356D-01 3.65184D-01 -4.03215D-01 -1.68640D-01 29 -1.38906D+01 -4.31508D-01 -3.59701D-01 -4.81021D-02 7.53773D-02 -8.80636D-01 3.43351D-01 -5.00472D-01 -1.03812D+00 -5.09399D-01 30 -2.89536D-01 -1.34827D+01 -1.26045D-01 1.97995D-01 2.02024D-01 2.91144D-01 2.95312D-01 2.17694D-01 5.51209D-02 -3.25159D-01 31 -1.66649D+01 1.43315D+01 1.73286D-01 5.08124D-02 3.14083D-01 -3.89699D-01 2.39596D-01 3.14955D-01 -4.78419D-01 7.00192D-01 32 -5.13542D+01 3.22496D+01 -2.54530D-01 5.47756D-02 2.31818D-01 -4.69526D-01 -3.53553D-01 2.18908D-01 9.36054D-01 1.04133D+00 33 3.22806D+01 -4.15380D+01 1.31024D-01 2.53519D-01 4.31107D-01 -4.52937D-01 1.87428D-01 -4.95950D-02 -2.27743D-01 -2.93308D-01 34 4.14611D-01 -3.86805D-02 -2.25306D+01 -3.25352D+00 -2.37109D+01 -1.87408D-01 -8.79781D-02 -5.32769D-01 8.98690D-02 -4.46257D-02 35 -1.36815D+00 -3.68846D-01 -3.68128D+00 -1.45732D+01 -9.17571D+00 -1.11428D+00 -8.15546D-02 4.20692D-01 -1.65104D+00 5.07170D-01 36 -6.77130D-01 3.61566D-02 -2.31985D+01 -1.03516D+01 -8.00839D+01 1.50929D-02 3.73465D-01 -1.07165D-01 -3.22853D-01 -3.01225D-01 37 -1.00391D-01 -3.46986D-02 -2.11555D+01 -1.72380D+01 1.36176D+01 -1.28905D-01 -7.55251D-02 -1.52340D-01 -1.03120D-01 5.50761D-01 38 4.75657D-01 2.26153D-01 -1.72636D+01 -5.49468D+01 3.14315D+01 -2.52342D-01 4.33768D-01 -6.01143D-02 2.17612D+00 8.01664D-01 39 8.83465D-02 1.53441D-01 1.36946D+01 3.15915D+01 -3.81965D+01 -6.31547D-02 -2.55555D-01 -3.04651D-02 3.27638D-01 -5.04369D-01 40 2.30565D-02 -1.83716D-01 -8.97251D+01 -3.90176D-01 8.28381D-02 -6.17101D-01 -8.16434D-02 5.77462D-02 4.60100D-01 -3.37048D-01 41 8.66060D-01 5.05240D-01 -1.75205D+00 -1.30687D+01 1.37759D-01 2.40354D+00 3.14802D-01 -1.39430D-01 2.92496D-01 -5.22762D-01 42 -1.55167D-01 1.37754D-02 4.43661D-01 -7.66292D-01 -1.39675D+01 1.54005D+00 1.72387D-01 4.81005D-01 -9.84045D-02 -1.56158D-01 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 1.44056D+02 22 1.03532D+01 8.29844D+01 23 2.14062D+01 1.32305D+01 5.24131D+01 24 -1.62552D+01 8.89405D+01 3.99316D+01 3.00144D+02 25 7.23134D-02 -1.96923D-01 5.28270D-01 1.67418D-01 8.01427D+01 26 5.67211D-01 -3.32771D-01 4.78894D-01 5.80232D-01 -8.47759D+01 2.74170D+02 27 8.82493D-02 3.17154D-01 2.92746D-01 2.09891D-01 -2.85363D+01 8.52497D+01 8.27991D+01 28 5.63286D-01 -3.43792D-01 1.43481D-01 3.16946D-01 -9.75516D+00 6.74483D-01 3.32577D-01 3.37943D+02 29 -3.69175D-01 -8.38546D-01 5.30909D-01 -6.43618D-02 2.86586D+01 7.90640D-01 1.96758D-01 1.26220D+00 4.66069D+01 30 1.17100D-01 -2.07769D+00 -1.88980D-01 6.18265D-02 1.03341D+01 1.28941D+00 -6.04972D-01 -4.00712D-01 1.06782D+00 5.15495D+01 31 -2.67336D-01 8.17183D-01 -8.04468D-01 1.97538D-01 3.35516D+00 6.71021D+00 -8.40182D+00 -8.31853D+00 -2.26278D+01 2.05565D+01 32 -2.73829D-01 5.06729D-01 -1.27149D-01 -5.67347D-01 -9.48633D+00 -1.89967D+01 1.70898D+01 -5.54170D-01 2.09874D-01 -1.55459D+00 33 7.04713D-01 9.22870D-04 4.37720D-02 3.96127D-01 -4.95297D+00 -6.86024D+00 7.46538D+00 1.04360D+00 -9.47843D-01 4.22850D-01 34 3.21553D-02 -1.98041D-01 4.87273D-01 3.46588D-01 8.41331D-01 4.70723D-01 1.09613D+00 3.97471D-01 -6.90719D-03 -2.64697D-01 35 1.05351D+00 7.91736D-01 4.34988D-01 4.27522D-02 2.53132D-01 3.26130D-01 -2.08698D+00 1.19828D-02 -7.72022D-01 4.38005D-01 36 -3.90940D-01 8.75752D-01 4.53349D-02 8.83389D-01 3.89859D-01 -2.12001D-01 4.39273D-01 -1.03664D+00 -1.06302D-01 1.62880D-01 37 1.70437D-01 6.06304D-02 2.08938D-01 8.23457D-02 -7.35567D-02 1.62121D-01 -8.21006D-02 -9.02777D-02 -1.51323D-01 4.37166D-02 38 -1.05143D+00 7.16580D-02 -5.76795D-01 3.70889D-01 1.75178D-01 9.91585D-03 -3.56342D-02 -3.50006D-01 7.87428D-01 5.67339D-01 39 -3.55889D-02 5.35371D-01 -4.06089D-01 -4.32361D-01 1.27007D-01 8.64349D-02 2.78382D-01 -2.12506D-01 3.94730D-01 -1.59311D-01 40 1.44353D-01 -5.69694D-01 -8.23019D-02 -1.47886D-01 -4.97790D-02 -6.62003D-02 -6.10092D-01 1.24797D+00 2.01031D-01 1.20189D+00 41 -4.77995D-01 2.02394D-01 -8.49839D-01 -2.83695D-01 -5.48737D-01 -1.66240D-01 4.68088D-01 -6.84133D-01 -1.92102D-01 -8.44293D-01 42 -1.87833D-01 5.37365D-01 -1.40507D-01 2.44100D-01 -3.78721D-01 2.39847D-01 6.01421D-03 -6.50027D-01 -2.09525D-01 1.21030D-01 31 32 33 34 35 36 37 38 39 40 ----- ----- ----- ----- ----- 31 7.52841D+01 32 6.48853D+01 1.91338D+02 33 -5.39372D+01 -1.24599D+02 1.59329D+02 34 -2.76153D-01 3.05368D-01 1.71179D-01 8.00591D+01 35 5.77787D-01 -1.55093D-01 -3.67601D-01 1.12722D+01 5.62259D+01 36 -3.27534D-01 6.01972D-01 -6.09815D-01 8.86867D+01 4.07931D+01 3.00055D+02 37 3.55908D-01 6.59154D-02 -2.04320D-01 3.12909D+00 9.04526D+00 -5.46566D+00 7.50088D+01 38 1.14669D-01 6.26041D-01 -1.71093D+00 2.70891D+00 4.74354D+00 -2.08616D+00 6.61971D+01 2.08594D+02 39 -8.66698D-01 -9.35143D-01 3.18062D-01 9.69800D+00 2.29228D+01 -1.63328D+01 -5.26215D+01 -1.21583D+02 1.41215D+02 40 3.70781D-01 -4.48527D-01 6.40668D-01 -9.18877D+00 -7.57184D-01 -3.09659D-01 -8.84139D+00 -9.63328D-01 4.92170D-01 3.37726D+02 41 -3.08168D-01 4.96466D-01 1.14478D+00 -4.38268D+00 -2.21032D-01 1.08301D+00 -2.38159D+01 1.33165D+00 -7.29199D-01 5.36688D-01 42 3.23441D-01 7.23245D-01 -3.61637D-02 -3.00483D+01 -6.20698D-01 1.64638D+00 1.86806D+01 -3.35730D-01 -5.68506D-01 -1.94731D+00 41 42 ----- ----- ----- ----- ----- 41 5.06915D+01 42 2.47569D+00 4.76782D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -84.32 -78.65 -35.29 34.84 74.75 98.13 1 0.00463 0.03307 -0.00793 -0.10279 0.00340 0.01700 2 -0.04022 -0.03698 0.13143 0.00623 -0.09236 -0.03931 3 -0.09102 0.03372 0.09226 -0.00506 0.08227 0.06533 4 0.00484 0.03683 -0.00784 -0.10083 0.00672 0.02014 5 -0.02048 -0.06823 0.05272 -0.03128 -0.00762 -0.05917 6 0.02462 0.03529 0.06936 0.00078 0.06975 -0.00061 7 0.05687 0.04719 0.04025 -0.06545 -0.09537 -0.01899 8 0.01081 -0.10790 0.02497 -0.04278 0.01582 0.00697 9 0.08930 -0.01355 0.06294 0.00857 0.04115 0.06394 10 -0.09930 0.04082 0.02815 -0.11085 0.00153 0.09430 11 -0.06242 -0.01581 0.02411 -0.04640 0.05561 -0.14306 12 0.07137 0.02400 0.06193 0.00847 0.06035 -0.01248 13 0.05734 0.00317 -0.08077 -0.12416 0.07184 -0.02278 14 0.00322 -0.10259 0.02411 -0.04329 0.01500 -0.03245 15 0.01974 0.09408 0.06783 0.00972 0.08199 -0.10266 16 -0.03767 0.05008 0.04759 -0.07816 -0.04306 0.04046 17 -0.02931 -0.02412 0.13451 0.01781 -0.11042 -0.05069 18 -0.16360 0.01545 0.14400 -0.01008 0.08055 0.12022 19 -0.03969 0.01429 -0.03632 -0.12224 0.04978 0.03159 20 -0.01636 -0.01412 0.12282 0.02085 -0.11205 -0.06470 21 -0.08933 0.05153 0.06333 0.00155 0.08715 0.04316 22 0.08922 0.02961 -0.03244 -0.10717 0.00526 -0.02513 23 -0.09402 -0.05254 0.19791 0.00652 -0.11262 0.01126 24 -0.11331 0.03778 0.09012 -0.00371 0.08516 0.07211 25 -0.10938 0.06163 0.06471 -0.11159 -0.04980 0.11943 26 -0.06811 0.00819 0.03219 -0.05038 0.04485 -0.16122 27 0.07717 -0.02095 0.07501 0.01634 0.04087 0.05718 28 -0.09936 0.04113 0.02899 -0.11080 0.00180 0.09392 29 -0.08794 -0.04250 -0.01042 -0.05028 0.11438 -0.14184 30 0.15649 0.02436 0.03837 0.01771 0.05522 -0.07925 31 -0.16795 0.02513 0.01885 -0.11655 0.04691 0.13457 32 -0.07840 0.02267 0.02974 -0.05283 0.05147 -0.17667 33 0.02000 0.06071 0.06383 -0.00111 0.07797 -0.03171 34 0.12704 -0.02735 -0.10274 -0.11995 0.08076 -0.08263 35 0.03974 -0.16738 0.02595 -0.04248 -0.00148 0.01524 36 -0.01023 0.11579 0.07543 0.00850 0.08163 -0.09058 37 0.02261 0.00954 -0.10838 -0.14482 0.10875 0.01086 38 -0.02573 -0.05490 0.04839 -0.03266 -0.00049 -0.05771 39 -0.03780 0.16069 0.08437 0.01202 0.08243 -0.11844 40 0.05820 0.00286 -0.08102 -0.12422 0.07204 -0.02291 41 0.01362 -0.12250 -0.02364 -0.06372 0.06120 -0.03318 42 0.09148 0.06410 0.05453 0.01833 0.07928 -0.16212 7 8 9 10 11 12 Frequency 257.22 274.85 292.72 303.08 314.09 368.55 1 0.00753 0.02870 -0.00675 0.02179 -0.02339 0.01685 2 0.03115 0.05482 -0.07319 0.05174 -0.01540 -0.06704 3 -0.07044 -0.02625 -0.05788 -0.06283 0.02702 0.08383 4 0.01363 0.02912 -0.00879 0.02003 -0.01775 0.02435 5 -0.00581 0.00415 -0.02161 -0.00447 -0.00111 -0.00125 6 -0.01116 0.01132 -0.03297 -0.01429 -0.02662 -0.01982 7 -0.03528 -0.03774 0.01461 -0.02839 0.03674 0.03285 8 0.03473 0.02077 0.05024 0.02002 0.01117 0.08117 9 0.00854 -0.01851 0.05149 -0.01755 0.01260 -0.06280 10 0.01991 0.03791 0.05044 0.01892 -0.04113 -0.06288 11 -0.02806 -0.05614 0.08342 -0.06224 0.01315 -0.06464 12 -0.01291 0.01669 -0.07776 0.00038 -0.02588 0.02231 13 0.01174 0.00038 -0.08463 0.02093 0.00051 -0.03355 14 -0.03474 -0.01627 -0.07954 -0.03722 -0.00397 -0.04017 15 0.04589 0.03744 0.03397 0.08005 -0.00217 0.04055 16 0.02080 0.07708 -0.06794 0.03928 -0.00301 -0.01839 17 0.02390 0.24193 -0.07861 -0.03058 0.02932 -0.10847 18 -0.03374 -0.48031 -0.11087 0.17565 -0.07532 0.15637 19 -0.07942 -0.03511 0.02294 -0.03855 0.02780 0.14445 20 0.01010 0.37341 -0.07130 -0.09926 0.07535 -0.11268 21 -0.14869 0.32441 -0.03487 -0.28626 0.17092 0.11027 22 0.06686 0.05007 0.02841 0.06061 -0.09258 -0.08583 23 0.11710 -0.38709 -0.14636 0.34299 -0.15035 -0.07400 24 -0.10492 0.03438 -0.05971 -0.12252 0.07404 0.12310 25 0.27048 0.02337 0.03751 -0.21479 -0.32242 -0.02647 26 0.10156 -0.09227 0.10001 -0.22018 -0.13298 -0.05488 27 -0.11461 0.09620 -0.13307 0.19031 0.09097 0.02602 28 0.02300 0.03801 0.05095 0.01755 -0.04316 -0.06297 29 -0.33115 -0.03962 0.13945 0.21643 0.35372 -0.16950 30 0.03110 0.00148 -0.16792 -0.07113 -0.06991 0.15427 31 -0.21125 0.06100 0.14561 0.28032 0.23262 -0.21495 32 0.12475 -0.11511 0.12335 -0.27603 -0.16496 -0.06542 33 0.04417 -0.03783 0.01772 -0.11068 -0.09330 -0.05411 34 -0.25572 0.06827 -0.02984 0.12335 -0.28458 -0.01832 35 -0.29646 -0.00840 -0.07354 -0.08550 -0.21579 -0.07983 36 0.18105 0.01315 0.01447 0.05372 0.13262 0.04269 37 0.28618 -0.09679 -0.25226 -0.07065 0.32176 -0.12329 38 0.05528 0.01028 -0.00921 0.01596 0.03733 0.03082 39 0.31326 0.02081 0.03611 0.09955 0.22858 0.08530 40 0.01005 0.00179 -0.08473 0.02249 -0.00270 -0.03413 41 0.08742 -0.08176 -0.23452 -0.07664 0.16032 -0.13404 42 -0.25580 0.12927 0.12899 0.19835 -0.34090 0.08037 13 14 15 16 17 18 Frequency 394.15 419.00 548.73 821.14 920.26 944.93 1 0.00393 -0.12296 -0.07238 -0.12349 0.04441 -0.08143 2 -0.07522 -0.03233 0.01049 0.01625 0.05757 -0.00886 3 -0.06078 0.01375 -0.00217 -0.01880 0.01636 0.07312 4 0.00334 -0.09068 -0.06819 0.04669 -0.04231 0.07410 5 0.06343 0.03570 -0.13021 0.08445 0.07199 0.00593 6 0.08209 -0.01322 0.10655 -0.07587 0.04768 0.05399 7 0.00709 0.03159 0.02370 -0.00198 -0.00218 0.00253 8 -0.00798 -0.00277 0.05183 -0.00471 0.00248 -0.00027 9 -0.03581 -0.00163 -0.04262 0.00402 0.00188 0.00109 10 0.05813 0.05399 0.02493 0.05293 -0.02759 0.03139 11 -0.01231 -0.05835 0.01249 0.04454 0.03250 0.01197 12 0.09265 -0.06428 0.06292 0.10762 -0.04567 -0.10010 13 -0.09394 0.04250 0.02986 0.05007 -0.00336 0.02893 14 0.07437 0.06770 -0.06480 -0.09119 -0.12312 0.00269 15 0.00533 0.07788 -0.02851 -0.06213 0.02112 0.00841 16 -0.19375 -0.17594 0.01911 -0.18238 -0.27345 -0.16017 17 -0.13155 -0.04393 0.05914 -0.02176 -0.05448 0.04047 18 -0.11058 -0.00698 -0.04056 0.02060 -0.00792 -0.13598 19 0.02588 -0.06324 -0.24515 0.00242 0.24359 -0.38391 20 -0.15390 -0.03838 0.05921 -0.01539 -0.09406 -0.00586 21 -0.14342 0.04365 -0.04795 0.01753 -0.04151 -0.12395 22 0.18484 -0.14059 0.01596 -0.22065 0.16662 0.30004 23 -0.12635 -0.08733 0.06179 -0.02598 -0.12215 0.03893 24 -0.11944 0.02777 -0.04185 0.02228 -0.00058 -0.07612 25 0.06500 0.21923 0.01568 0.05615 0.08680 -0.18678 26 -0.05383 -0.03911 0.04355 0.00501 -0.01556 -0.08574 27 0.21373 0.04299 -0.02718 0.21336 0.18967 -0.05894 28 0.06086 0.05691 0.02336 0.05316 -0.02591 0.02625 29 -0.00316 -0.18492 0.07796 0.00703 -0.11472 0.00448 30 0.01948 -0.23029 -0.04989 0.19386 -0.10800 0.26328 31 0.12611 0.07966 0.13247 -0.00156 -0.04776 -0.20364 32 -0.08426 -0.07277 0.08421 -0.01760 -0.10466 -0.06053 33 0.04593 -0.06829 0.20230 0.00512 -0.20769 -0.28947 34 -0.25932 0.19168 0.04153 0.06102 0.05690 -0.08471 35 0.12825 -0.03348 0.03235 -0.17746 0.10480 0.09449 36 0.05395 0.04218 -0.04835 -0.05296 -0.04054 0.03191 37 -0.04588 0.06877 0.12440 -0.02320 0.20471 -0.06586 38 0.06609 0.06602 -0.18708 0.00173 -0.37407 0.01964 39 0.01964 0.09063 -0.13458 0.01800 -0.20706 -0.02088 40 -0.09559 0.04513 0.02962 0.05124 -0.00004 0.02855 41 0.02081 0.20067 0.05157 -0.18818 0.14736 -0.15433 42 -0.16436 0.22065 -0.04026 -0.04157 -0.06915 -0.08237 19 20 21 22 23 24 Frequency 983.22 1045.64 1065.49 1182.56 1252.67 1274.23 1 0.02605 0.02971 -0.04541 -0.00712 0.05362 -0.00619 2 0.03092 0.01424 0.08810 -0.06132 0.00239 0.05106 3 0.03192 0.07382 -0.02214 0.04832 0.01844 0.05946 4 -0.02518 -0.02540 0.04583 0.02499 -0.19848 0.03576 5 -0.01107 0.04472 -0.00191 0.12073 0.01502 -0.13173 6 -0.03017 0.03003 0.02999 -0.08612 -0.06090 -0.15640 7 -0.00015 0.00193 -0.00409 0.00148 0.00316 -0.00055 8 0.00001 -0.00375 -0.00032 0.00193 -0.00088 0.00243 9 0.00048 -0.00293 -0.00209 -0.00193 0.00140 0.00233 10 0.05831 -0.08483 -0.00534 -0.01902 0.07029 -0.02462 11 -0.02783 -0.01050 -0.09000 -0.07295 -0.01567 0.04103 12 0.02455 0.00898 -0.02021 0.02937 0.02143 0.04789 13 -0.07541 0.05187 0.04673 -0.02131 0.07767 -0.00538 14 0.00283 -0.00939 0.01071 -0.04799 -0.00100 0.04324 15 -0.04667 -0.08336 0.03086 0.05682 0.02477 0.05150 16 -0.25464 -0.15658 -0.36715 0.16159 0.06496 -0.24438 17 -0.04229 0.00716 -0.06927 0.07407 0.02512 0.00690 18 -0.06760 -0.09556 0.05770 -0.12990 -0.03947 -0.10553 19 0.04807 -0.11501 0.32362 -0.29018 0.06745 -0.03388 20 -0.06764 -0.04133 -0.10419 0.03470 -0.02880 -0.09772 21 -0.06962 -0.08535 -0.01331 -0.03739 -0.01557 -0.13568 22 0.24443 0.34675 -0.08481 0.13766 0.15364 0.19599 23 -0.08742 -0.02292 -0.16960 0.13143 0.00330 -0.09697 24 -0.03152 -0.03936 0.03253 -0.03845 -0.01809 0.00181 25 -0.16721 0.12617 -0.12047 0.02915 -0.07490 0.14849 26 -0.01162 0.05652 0.01356 0.04360 -0.04783 0.04130 27 -0.22654 0.03978 -0.38940 -0.21124 -0.00731 0.19532 28 0.05439 -0.08027 -0.00665 -0.01960 0.06193 -0.01589 29 0.15854 -0.04157 0.15577 0.15746 0.10425 -0.08728 30 0.30771 -0.37319 -0.03751 -0.09240 0.22286 -0.04921 31 -0.08069 0.17370 0.05859 0.09750 -0.15417 0.11248 32 0.07674 0.00953 0.15068 0.11759 0.04046 -0.05244 33 0.07232 0.15559 0.27911 0.28385 -0.02456 0.01311 34 0.26235 0.03253 -0.12809 0.04716 -0.15694 -0.09422 35 -0.33423 -0.30297 0.16767 0.17931 0.04579 0.18836 36 -0.10514 -0.02615 0.06854 -0.00928 0.08892 0.05179 37 0.13498 -0.13162 -0.06006 0.09131 -0.16431 -0.02339 38 0.02871 0.24990 0.00314 -0.23022 0.03006 -0.03294 39 0.10678 0.16717 -0.03633 -0.14391 -0.06252 -0.06612 40 -0.06927 0.05178 0.04203 -0.01797 0.06531 -0.00810 41 0.35437 -0.24589 -0.18052 0.11865 -0.24682 0.07130 42 0.25808 0.04746 -0.11087 -0.10627 -0.15893 -0.05087 25 26 27 28 29 30 Frequency 1411.09 1415.08 1440.37 1470.08 1485.34 1492.06 1 -0.07349 -0.05980 0.08002 0.00105 0.00516 0.00161 2 0.00330 -0.00105 0.00667 -0.01817 -0.02668 -0.02435 3 -0.00111 -0.00100 -0.00050 -0.02854 0.02995 0.00479 4 0.01201 0.00152 -0.00685 0.01062 -0.01121 0.00879 5 -0.00905 -0.00218 0.00761 -0.00180 0.00610 -0.00261 6 -0.00642 0.00659 0.00292 0.00584 0.00607 -0.00581 7 -0.00013 0.00011 0.00004 -0.00025 0.00024 -0.00022 8 0.00004 0.00003 -0.00013 -0.00005 -0.00010 0.00001 9 0.00005 0.00005 0.00001 -0.00013 -0.00002 0.00002 10 0.00227 -0.03416 -0.01117 -0.02787 0.00234 -0.00790 11 0.00564 -0.01526 -0.00691 0.00209 0.03696 -0.02139 12 0.02759 -0.09940 -0.05841 -0.00700 -0.00139 0.00097 13 -0.03813 -0.00148 -0.02098 0.03222 0.00421 0.01685 14 0.08709 -0.01392 0.06515 0.01028 0.00371 0.01709 15 0.02964 -0.00971 0.02082 0.02636 0.00099 -0.04013 16 0.25286 0.22213 -0.22538 -0.17819 -0.08319 -0.13917 17 0.09575 0.09149 -0.10876 -0.15458 0.12967 -0.00754 18 0.06553 0.02309 0.00729 0.17958 -0.46135 -0.16337 19 0.25652 0.26255 -0.32880 -0.02662 0.23002 0.08523 20 -0.08549 -0.08005 0.08146 0.25870 -0.13983 0.05290 21 0.08805 0.09386 -0.15078 0.29616 0.01090 0.13764 22 0.28471 0.24144 -0.31353 0.13429 -0.15519 -0.01695 23 -0.02648 0.01837 -0.08836 0.14865 0.39628 0.29072 24 -0.11934 -0.10699 0.15002 -0.09262 0.01154 -0.04030 25 -0.00560 0.18987 0.02051 0.15486 -0.30554 0.20806 26 0.04941 -0.10603 -0.10116 0.10583 -0.03506 0.05050 27 -0.10655 0.38724 0.23154 -0.11069 -0.14559 0.03647 28 -0.00022 -0.02703 -0.00934 -0.02009 0.00458 -0.00402 29 -0.01032 0.04236 -0.02532 -0.00849 -0.46985 0.25920 30 -0.10119 0.41104 0.19768 0.19005 0.10949 -0.01000 31 -0.03309 0.21378 0.10776 0.21814 0.31885 -0.12516 32 -0.09362 0.23300 0.17179 -0.13337 -0.04572 -0.01228 33 -0.10722 0.32742 0.21579 -0.03892 0.07639 -0.05542 34 0.19344 0.01283 0.09369 -0.07262 -0.01379 -0.47750 35 -0.33436 0.08017 -0.26063 -0.32892 -0.04119 -0.02613 36 0.00989 -0.02719 0.02774 0.10569 0.01508 0.14990 37 0.25023 0.01512 0.17825 -0.41069 -0.00639 0.22641 38 -0.25132 0.06101 -0.20531 -0.06943 -0.02903 -0.15436 39 -0.23906 0.09544 -0.21245 -0.31858 -0.04345 -0.12176 40 -0.02882 -0.00153 -0.01826 0.01932 0.00168 0.01614 41 -0.39238 0.03702 -0.30197 0.27337 -0.01386 -0.09587 42 -0.10097 0.03331 -0.04361 -0.16566 0.00225 0.55300 31 32 33 34 35 36 Frequency 1498.15 1509.26 1526.22 3029.13 3033.93 3052.86 1 0.00277 0.01879 0.01525 0.00095 0.03686 0.02479 2 -0.02396 -0.00622 -0.01907 0.00191 0.02374 0.00846 3 -0.02173 -0.01955 0.01359 0.00492 -0.01871 -0.00729 4 0.00668 -0.03562 0.00106 0.00020 -0.00021 0.00088 5 -0.01633 0.00485 -0.03192 0.00030 0.00030 0.00153 6 -0.02623 -0.01433 0.02347 -0.00019 -0.00030 -0.00173 7 -0.00005 0.00063 -0.00008 -0.00006 0.00002 -0.00005 8 0.00035 -0.00003 0.00018 -0.00006 -0.00003 -0.00008 9 0.00038 0.00025 -0.00007 -0.00001 0.00002 0.00004 10 0.03554 -0.02516 -0.01413 -0.00052 -0.00041 0.00032 11 0.00790 0.00990 -0.02633 0.01672 -0.00570 0.00843 12 0.00102 0.00891 -0.00544 -0.03572 0.01985 -0.02994 13 -0.01430 -0.02117 -0.02296 0.00081 -0.00070 -0.00093 14 0.00094 -0.00830 0.00626 -0.03759 -0.02036 0.03161 15 0.00724 -0.01165 0.02286 0.00426 0.00532 -0.00321 16 -0.26078 -0.13680 -0.19453 0.00722 -0.09042 -0.07529 17 -0.16759 -0.13655 0.03837 -0.01397 0.26357 0.21583 18 0.12855 0.18531 -0.33240 -0.00589 0.09189 0.07842 19 0.01988 -0.10668 0.13741 -0.00130 -0.25651 -0.14666 20 0.29456 0.20795 -0.03489 -0.00187 -0.51340 -0.29021 21 0.37979 0.16924 0.05610 0.00299 0.41957 0.23737 22 0.19746 0.09544 -0.16077 -0.02019 -0.09434 -0.07753 23 0.26935 0.02005 0.35243 -0.00691 -0.03851 -0.03129 24 -0.12672 -0.04570 0.01259 -0.05144 -0.28626 -0.22206 25 -0.31120 0.13924 0.34430 -0.07773 0.05504 -0.08352 26 -0.20241 0.16380 0.08835 0.21478 -0.14767 0.22647 27 0.21866 -0.25949 0.06260 0.07291 -0.05051 0.07832 28 0.02438 -0.01619 -0.01225 0.27316 -0.14428 0.22468 29 -0.12901 -0.09858 0.38760 0.00483 0.00049 0.00333 30 -0.27867 0.27936 0.01914 -0.00721 0.00558 -0.00467 31 -0.23104 0.33464 -0.17259 -0.18892 0.09785 -0.14844 32 0.25796 -0.24940 -0.04243 -0.42133 0.22032 -0.33544 33 0.16448 -0.10624 -0.11940 0.36265 -0.19130 0.29035 34 0.10598 0.10274 0.35521 0.09452 0.03847 -0.07920 35 0.10550 0.32692 0.02379 0.03320 0.01622 -0.02898 36 -0.05130 -0.09871 -0.11841 0.26609 0.11615 -0.23113 37 0.09044 0.32739 -0.03958 0.18042 0.09953 -0.15219 38 0.02035 0.05863 0.09607 0.42077 0.23205 -0.35977 39 0.08074 0.26341 0.12012 -0.32728 -0.18203 0.27739 40 -0.00781 -0.01332 -0.01968 -0.28000 -0.12604 0.24314 41 -0.07386 -0.29070 -0.07048 -0.00659 -0.00431 0.00589 42 -0.06468 0.04772 -0.34472 0.00302 0.00322 -0.00572 37 38 39 40 41 42 Frequency 3089.65 3095.38 3100.67 3117.05 3118.82 3122.05 1 -0.00848 -0.00971 0.00983 -0.00021 -0.00078 0.00002 2 0.02484 0.04290 -0.04040 -0.03114 0.01224 0.04405 3 -0.02873 -0.02251 0.03702 -0.03727 0.00379 0.05742 4 -0.00015 0.00034 -0.00056 -0.00055 -0.00238 -0.00024 5 0.00071 0.00018 -0.00324 0.00003 0.00048 0.00176 6 0.00091 0.00089 0.00108 0.00009 -0.00034 0.00214 7 0.00006 0.00007 0.00011 0.00004 0.00010 0.00002 8 -0.00008 0.00001 0.00024 0.00004 -0.00004 -0.00007 9 -0.00005 -0.00000 -0.00019 -0.00001 0.00002 -0.00010 10 0.02501 -0.02973 -0.01224 -0.05790 -0.03893 -0.02624 11 0.01880 -0.06011 -0.03824 0.02678 0.02272 0.02447 12 -0.00851 0.00455 0.00456 0.01355 0.00975 0.00744 13 -0.03380 0.00378 -0.02989 0.02335 -0.06380 0.02264 14 -0.01875 -0.00025 -0.01687 -0.00003 -0.00760 0.00251 15 0.05460 0.00350 0.03581 0.02753 -0.03715 0.02584 16 0.07406 0.13408 -0.11543 -0.12049 0.04522 0.18133 17 -0.19753 -0.35346 0.30268 0.32576 -0.11551 -0.47807 18 -0.08296 -0.13925 0.12547 0.11676 -0.04397 -0.16917 19 -0.07745 -0.10963 0.13349 0.00296 -0.01614 0.00772 20 -0.15359 -0.20552 0.25331 -0.00122 -0.03043 0.02401 21 0.12306 0.17190 -0.20428 -0.01057 0.02616 -0.00097 22 0.10354 0.08503 -0.13107 0.12181 -0.00907 -0.18608 23 0.05370 0.04846 -0.06846 0.04705 -0.00152 -0.07405 24 0.30069 0.23832 -0.36560 0.33809 -0.02568 -0.52049 25 0.03529 -0.18194 -0.11202 0.12563 0.10368 0.10391 26 -0.07684 0.45899 0.28145 -0.36557 -0.29243 -0.29312 27 -0.03503 0.17581 0.10772 -0.13620 -0.10850 -0.11101 28 -0.27177 0.41776 0.17056 0.56039 0.36847 0.21675 29 0.00426 -0.01173 -0.00763 0.00913 0.00711 0.00587 30 0.00196 -0.00038 0.00284 -0.00101 0.00232 -0.00135 31 -0.06261 0.11773 0.08587 0.00578 -0.00177 -0.01186 32 -0.15399 0.26819 0.18965 0.03667 0.01544 -0.00992 33 0.13375 -0.24092 -0.16909 -0.02437 -0.00753 0.01413 34 -0.16545 -0.01239 -0.09345 -0.10420 0.15708 -0.10694 35 -0.07477 -0.00549 -0.04433 -0.04743 0.07184 -0.04971 36 -0.43617 -0.04118 -0.24143 -0.30436 0.47149 -0.31350 37 0.12509 0.00448 0.10325 0.02491 -0.00644 0.01018 38 0.30506 0.00583 0.25662 0.04873 0.01443 0.01368 39 -0.22815 -0.00564 -0.19200 -0.03262 -0.02047 -0.00511 40 0.44315 -0.03778 0.34592 -0.19576 0.61825 -0.17007 41 -0.00175 -0.00211 -0.00287 -0.00341 0.00222 -0.00119 42 0.01042 0.00160 0.00649 0.00590 -0.01253 0.00448 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -84.320 || -0.072 -0.030 -0.075 2 -78.653 || -0.032 0.029 0.075 3 -35.289 || -0.051 0.025 -0.009 4 34.841 || -0.030 0.028 -0.011 5 74.754 || 0.112 -0.037 0.035 6 98.128 || -0.044 0.070 0.070 7 257.216 || 0.054 -0.030 -0.006 8 274.854 || 0.059 -0.016 0.050 9 292.717 || -0.044 -0.118 -0.084 10 303.081 || 0.077 -0.059 -0.009 11 314.094 || -0.015 -0.029 0.016 12 368.547 || -0.118 -0.260 0.211 13 394.150 || 0.018 0.010 -0.116 14 418.998 || -0.109 0.035 -0.020 15 548.726 || -0.341 -0.745 0.603 16 821.141 || 0.119 0.245 -0.192 17 920.258 || 0.029 0.009 -0.067 18 944.932 || -0.042 -0.048 0.001 19 983.219 || -0.010 0.006 0.008 20 1045.639 || 0.032 -0.029 -0.056 21 1065.488 || -0.055 -0.044 0.009 22 1182.563 || 0.391 0.964 -0.770 23 1252.667 || 0.381 0.084 0.026 24 1274.233 || 0.079 -0.180 -0.329 25 1411.093 || -0.403 0.326 0.195 26 1415.081 || 0.358 0.122 0.391 27 1440.370 || 0.136 0.180 -0.069 28 1470.083 || -0.080 0.060 0.009 29 1485.336 || 0.003 -0.101 -0.185 30 1492.065 || -0.072 0.174 0.199 31 1498.148 || -0.172 0.216 0.221 32 1509.256 || 0.375 0.025 0.198 33 1526.220 || 0.118 0.293 -0.181 34 3029.129 || 0.010 -0.191 -0.262 35 3033.932 || 0.331 -0.025 0.061 36 3052.862 || 0.236 0.484 -0.412 37 3089.653 || -0.131 0.200 0.129 38 3095.382 || -0.259 -0.127 -0.107 39 3100.670 || -0.253 -0.779 0.605 40 3117.048 || -0.263 -0.040 0.029 41 3118.823 || -0.770 0.209 -0.184 42 3122.047 || -0.029 0.535 0.679 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -84.320 || 0.000508 0.012 0.495 0.616 2 -78.653 || 0.000321 0.007 0.313 0.390 3 -35.289 || 0.000143 0.003 0.139 0.173 4 34.841 || 0.000078 0.002 0.076 0.095 5 74.754 || 0.000660 0.015 0.644 0.801 6 98.128 || 0.000509 0.012 0.496 0.617 7 257.216 || 0.000166 0.004 0.162 0.202 8 274.854 || 0.000270 0.006 0.263 0.327 9 292.717 || 0.000990 0.023 0.965 1.200 10 303.081 || 0.000410 0.009 0.400 0.498 11 314.094 || 0.000057 0.001 0.056 0.069 12 368.547 || 0.005469 0.126 5.332 6.633 13 394.150 || 0.000602 0.014 0.587 0.730 14 418.998 || 0.000586 0.014 0.572 0.711 15 548.726 || 0.044849 1.035 43.721 54.395 16 821.141 || 0.004819 0.111 4.698 5.844 17 920.258 || 0.000233 0.005 0.227 0.283 18 944.932 || 0.000177 0.004 0.173 0.215 19 983.219 || 0.000008 0.000 0.008 0.010 20 1045.639 || 0.000216 0.005 0.210 0.261 21 1065.488 || 0.000219 0.005 0.213 0.265 22 1182.563 || 0.072582 1.675 70.757 88.032 23 1252.667 || 0.006626 0.153 6.459 8.036 24 1274.233 || 0.006374 0.147 6.213 7.730 25 1411.093 || 0.013315 0.307 12.981 16.150 26 1415.081 || 0.012837 0.296 12.514 15.570 27 1440.370 || 0.002423 0.056 2.362 2.938 28 1470.083 || 0.000437 0.010 0.426 0.531 29 1485.336 || 0.001933 0.045 1.885 2.345 30 1492.065 || 0.003245 0.075 3.163 3.936 31 1498.148 || 0.005437 0.125 5.300 6.594 32 1509.256 || 0.007809 0.180 7.613 9.472 33 1526.220 || 0.005737 0.132 5.593 6.959 34 3029.129 || 0.004551 0.105 4.436 5.519 35 3033.932 || 0.004949 0.114 4.825 6.002 36 3052.862 || 0.019931 0.460 19.429 24.173 37 3089.653 || 0.003210 0.074 3.129 3.893 38 3095.382 || 0.004098 0.095 3.995 4.970 39 3100.670 || 0.044909 1.036 43.780 54.469 40 3117.048 || 0.003093 0.071 3.015 3.751 41 3118.823 || 0.029066 0.671 28.335 35.253 42 3122.047 || 0.032434 0.748 31.618 39.338 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:4.3103D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 3.83168D+01 2 -7.09852D-01 4.80910D+01 3 5.64035D-01 7.53883D-01 4.84243D+01 4 -1.48960D+01 6.98135D-01 -5.62971D-01 3.79685D+01 5 9.09927D-01 -5.98827D+00 -6.06210D-01 -3.68532D+00 3.19819D+01 6 -7.17836D-01 -5.18791D-01 -6.31156D+00 3.04550D+00 6.32803D+00 3.44225D+01 7 -7.18368D-01 -1.25216D+00 1.00381D+00 -1.70062D+00 -2.51528D-01 2.33747D-01 1.30935D+00 8 -4.18875D-01 -6.14068D-01 5.06792D-01 -3.49607D-01 -2.13375D+00 4.80450D-01 8.36221D-01 2.73654D+00 9 3.46899D-01 4.83859D-01 -4.01209D-01 2.81199D-01 4.72713D-01 -2.00524D+00 -6.78285D-01 -1.48722D+00 2.14218D+00 10 -1.60376D+00 -5.62631D-01 -2.96043D+00 -7.69636D+00 -1.47046D-01 -3.19668D+00 7.35371D-02 -1.45305D-01 5.37547D-01 4.78311D+01 11 -3.19084D-02 1.33042D-01 -2.35110D-02 -2.98983D-01 -6.28225D+00 -2.23931D+00 5.43537D-02 -4.53819D-01 1.37601D+00 -7.54711D-01 12 -8.25143D-01 -1.70141D-01 -1.17099D-01 -2.92115D+00 -2.09716D+00 -1.33888D+01 6.51618D-03 4.99448D-01 -1.27198D+00 -2.68731D+00 13 -1.63959D+00 2.76867D+00 1.08145D+00 -7.69419D+00 3.10547D+00 7.73030D-01 5.23033D-02 -5.52411D-01 1.40609D-02 4.78139D-01 14 7.63220D-01 -2.56197D-02 -2.02854D-01 2.83567D+00 -1.22364D+01 -3.24637D+00 2.38876D-02 -1.64006D+00 2.50899D-01 1.24015D-01 15 2.68568D-01 -8.27560D-02 1.13314D-01 7.99208D-01 -3.57834D+00 -7.37604D+00 -5.05502D-02 1.10996D+00 -6.12795D-02 8.22461D-01 16 -2.12021D+01 2.14769D+01 7.91061D+00 -3.82484D+00 8.59862D+00 3.73441D+00 1.78191D-01 5.22988D-02 -1.44789D-01 3.05117D-01 17 2.23606D+01 -7.35769D+01 -2.22815D+01 1.32159D-01 -1.25649D+00 -1.36439D+00 -1.03413D-01 2.92969D-01 5.85843D-02 1.24659D-02 18 7.93027D+00 -2.27365D+01 -2.22350D+01 4.79469D-01 5.52606D-01 -4.82491D-01 -5.68162D-02 1.56128D-02 -1.96613D-02 -1.84086D-01 19 -2.34470D+01 -1.87092D+01 1.55183D+01 -3.69676D+00 -6.89425D+00 5.21167D+00 -1.00335D+00 -3.77488D-01 4.78456D-01 4.77695D-01 20 -1.87591D+01 -5.18238D+01 3.11381D+01 -7.05504D-01 -6.12119D-01 3.55422D-02 -7.34855D-02 2.77914D-01 -3.79664D-02 2.48795D-02 21 1.54304D+01 3.09897D+01 -3.91408D+01 3.73500D-01 6.76710D-01 -2.95927D-01 1.14161D-01 -1.27325D-01 2.32345D-01 -7.00453D-02 22 -2.18381D+01 -3.32006D+00 -2.23576D+01 -3.70454D+00 -1.13182D+00 -9.22435D+00 2.23032D-01 4.48033D-02 -5.53143D-02 -2.10183D+00 23 -3.52093D+00 -1.54827D+01 -1.08625D+01 2.49118D-02 5.78641D-02 1.43153D+00 -1.31916D-02 -6.10086D-03 -1.13176D-01 -1.62521D-01 24 -2.36559D+01 -1.04547D+01 -8.04449D+01 2.21812D-02 8.90781D-02 3.58674D-01 6.88525D-02 -4.22852D-02 1.98782D-01 -2.83089D-01 25 3.11598D-01 -1.89947D-01 -7.16461D-02 8.76012D-01 -3.55749D+00 -4.99295D-01 -6.11071D-02 -2.33798D-02 3.42426D-02 -2.24977D+01 26 -4.96434D-01 -3.10005D-02 1.28947D-01 1.53331D+00 -1.94678D+00 -9.07480D-01 -9.60078D-02 2.33139D-01 6.48071D-02 2.21395D+01 27 7.48961D-01 1.13446D-01 4.59691D-01 2.06862D+00 -8.28884D+00 -3.93922D+00 3.44944D-02 -5.39346D-02 2.00951D-01 8.30828D+00 28 -3.36643D-01 -2.23537D-01 -9.07860D-01 -3.33966D+00 1.37396D-01 -4.10331D-01 1.57219D-01 5.19195D-02 1.07979D-01 -8.99259D+01 29 -3.67754D-01 -8.86553D-02 -6.52699D-01 -4.14179D-01 1.28542D-01 1.50008D+00 3.34197D-02 -8.20342D-03 -2.84272D-02 -6.06147D-01 30 -6.04354D-01 -2.93196D-01 -1.95187D+00 -8.93485D+00 1.05242D-01 -1.18524D-01 -2.33243D-02 -4.59504D-02 1.71119D-01 1.37055D+00 31 1.59484D-01 9.68496D-02 2.36585D-02 5.51967D-02 1.92660D+00 -1.68220D+00 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40 8.14068D-02 -4.27542D-01 -3.51156D-02 -7.06532D-02 4.85632D-03 1.21838D-01 -4.64067D-01 1.27311D+00 9.15846D-02 1.20749D+00 41 -6.09067D-01 3.39423D-01 -4.10806D-01 -2.46098D-01 -4.04103D-01 -3.89304D-02 7.44861D-01 -3.89233D-01 -4.41300D-01 -7.11463D-01 42 -3.46379D-03 4.83433D-01 -4.86512D-02 3.75636D-01 -2.96016D-01 2.64743D-01 2.09287D-01 -3.51411D-01 -5.72817D-01 5.12989D-02 31 32 33 34 35 36 37 38 39 40 ----- ----- ----- ----- ----- 31 7.53687D+01 32 6.49922D+01 1.91202D+02 33 -5.40351D+01 -1.24754D+02 1.59314D+02 34 -4.17686D-01 3.69481D-01 5.68597D-02 8.00070D+01 35 4.50963D-01 -9.27296D-03 -5.30454D-01 1.14261D+01 5.64268D+01 36 -5.84819D-01 6.34504D-01 -5.13721D-01 8.88545D+01 4.06880D+01 3.00345D+02 37 2.52935D-01 8.08832D-02 -4.19173D-01 3.16320D+00 9.27962D+00 -5.54968D+00 7.50084D+01 38 1.20475D-01 5.35033D-01 -1.85757D+00 2.52467D+00 4.59992D+00 -2.05851D+00 6.59159D+01 2.08245D+02 39 -7.15852D-01 -1.04068D+00 3.47755D-01 9.69586D+00 2.26812D+01 -1.60716D+01 -5.26723D+01 -1.21655D+02 1.41450D+02 40 2.62289D-01 -4.94926D-01 4.65402D-01 -9.19069D+00 -5.14202D-01 -3.90543D-01 -8.81163D+00 -1.08434D+00 3.47980D-01 3.37742D+02 41 -3.58302D-01 3.24796D-01 8.43257D-01 -4.53322D+00 2.12156D-01 9.03171D-01 -2.40354D+01 8.83381D-01 -1.14310D+00 4.85363D-01 42 3.08678D-01 4.37545D-01 -6.96816D-02 -3.01728D+01 -4.03751D-01 1.79443D+00 1.85751D+01 -3.17823D-01 -7.71643D-01 -2.12718D+00 41 42 ----- ----- ----- ----- ----- 41 5.04570D+01 42 2.35474D+00 4.72999D+01 center of mass -------------- x = 0.06716843 y = 0.14729460 z = -0.12013703 moments of inertia (a.u.) ------------------ 586.509297938596 -51.385434216731 41.900349257360 -51.385434216731 497.316548758809 91.855661044072 41.900349257360 91.855661044072 535.029069163108 Rotational Constants -------------------- A= 0.150892 cm-1 ( 0.217095 K) B= 0.098699 cm-1 ( 0.142002 K) C= 0.098696 cm-1 ( 0.141999 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 76.666 kcal/mol ( 0.122175 au) Thermal correction to Energy = 80.756 kcal/mol ( 0.128693 au) Thermal correction to Enthalpy = 81.349 kcal/mol ( 0.129637 au) Total Entropy = 77.859 cal/mol-K - Translational = 39.453 cal/mol-K (mol. weight = 92.0393) - Rotational = 26.486 cal/mol-K (symmetry # = 1) - Vibrational = 11.920 cal/mol-K Cv (constant volume heat capacity) = 23.904 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 17.945 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 -0.04512 -0.06412 -0.00734 -0.00014 -0.04151 -0.06170 2 0.02088 -0.03724 -0.08720 -0.01229 -0.06809 0.12725 3 -0.02871 -0.12510 0.00977 0.07357 0.08304 0.05499 4 -0.04634 -0.06586 -0.00772 -0.00038 -0.03741 -0.06425 5 0.04456 -0.02744 -0.09055 -0.01310 -0.00919 0.01745 6 0.04252 -0.05276 0.01918 0.08087 0.01251 0.00917 7 -0.01546 -0.02172 0.00217 0.00569 -0.14188 0.00073 8 -0.00850 0.01898 -0.11948 0.02426 0.01638 -0.02347 9 -0.00527 0.02884 -0.01076 0.13008 -0.01458 -0.00465 10 -0.11292 -0.13618 -0.01432 -0.00883 0.01609 -0.00175 11 0.12949 -0.07567 -0.05813 -0.05934 0.00993 -0.02643 12 0.05083 -0.01564 0.01507 0.09365 -0.01213 -0.00600 13 -0.00287 -0.02859 -0.00853 0.00353 -0.01268 -0.17542 14 0.02097 -0.00234 -0.10579 0.00583 0.01245 -0.01945 15 0.13934 -0.07545 0.05394 0.04049 -0.01418 -0.01169 16 -0.07457 -0.08882 -0.00646 -0.00268 -0.06211 0.01814 17 0.03556 -0.05344 -0.07741 -0.02437 -0.08288 0.15263 18 -0.09851 -0.10722 -0.01557 0.10332 0.10141 0.06950 19 -0.06290 -0.08953 -0.01303 -0.00363 0.01862 -0.09910 20 0.05075 -0.06433 -0.07041 -0.03381 -0.08467 0.15427 21 -0.00337 -0.17442 0.02675 0.04497 0.10087 0.06439 22 0.00246 -0.01351 -0.00241 0.00597 -0.08224 -0.10342 23 -0.04039 -0.00211 -0.11077 0.02125 -0.08111 0.15750 24 -0.03654 -0.14909 0.01165 0.06611 0.09997 0.06552 25 -0.14288 -0.16142 -0.01350 -0.01144 -0.00406 0.07855 26 0.14498 -0.09215 -0.04812 -0.07177 -0.00427 -0.00221 27 -0.01837 0.00306 -0.01023 0.12355 0.00552 0.00805 28 -0.11331 -0.13655 -0.01434 -0.00887 0.01611 -0.00104 29 0.14505 -0.06772 -0.06113 -0.05909 0.05210 -0.10488 30 0.09925 0.03781 0.02069 0.10039 -0.06253 -0.03862 31 -0.13282 -0.16384 -0.02023 -0.01259 0.07802 -0.03727 32 0.16275 -0.10395 -0.04043 -0.08234 -0.00422 -0.00419 33 0.07864 -0.06155 0.03221 0.06567 0.00273 0.00149 34 0.04502 0.02229 -0.00361 0.00967 -0.05319 -0.21798 35 -0.04030 0.03305 -0.12949 0.03950 0.00003 0.00971 36 0.13276 -0.09907 0.05615 0.03277 0.00202 -0.00166 37 -0.01933 -0.05289 -0.01426 0.00016 0.04835 -0.21636 38 0.05085 -0.02834 -0.08957 -0.01513 -0.00162 0.00300 39 0.16991 -0.12323 0.07229 0.01086 0.00062 -0.00437 40 -0.00243 -0.02814 -0.00850 0.00359 -0.01287 -0.17603 41 0.03571 0.00616 -0.10915 0.00657 0.05464 -0.09786 42 0.18844 -0.02246 0.05986 0.04682 -0.06459 -0.04435 7 8 9 10 11 12 P.Frequency 262.47 265.84 294.93 296.92 312.56 368.51 1 0.00800 -0.00256 0.01669 0.03302 -0.03206 0.00403 2 0.00286 0.01735 0.10584 0.04044 -0.02898 -0.07535 3 -0.04889 -0.02991 0.00966 -0.09454 -0.00152 0.06348 4 0.01147 0.00360 0.01743 0.02773 -0.02533 0.00906 5 -0.00775 -0.00330 0.01331 -0.01772 -0.00280 0.01060 6 0.00037 -0.00175 0.01111 -0.01191 -0.02799 -0.01721 7 -0.01666 -0.01064 -0.02825 -0.04805 0.03737 0.03834 8 0.02322 0.00288 -0.01668 0.03836 0.01320 0.08265 9 0.02121 0.00575 -0.04789 0.01277 0.02228 -0.06362 10 0.02935 0.00223 -0.04397 0.07679 0.00141 -0.04834 11 -0.02558 -0.01246 -0.11155 -0.02865 0.02644 -0.06926 12 -0.01022 -0.00167 0.05984 -0.02670 -0.04921 0.01458 13 -0.00817 0.02095 0.07683 -0.02138 -0.03992 -0.04211 14 -0.02499 -0.01048 0.03382 -0.08357 -0.02400 -0.03615 15 0.01137 0.01966 0.02643 0.10068 0.01617 0.06585 16 0.02729 -0.00183 0.10834 0.04276 -0.05307 -0.05541 17 0.18916 -0.05883 0.15711 0.01075 -0.03940 -0.11292 18 -0.52807 0.17996 -0.03304 -0.00692 0.00308 0.10160 19 -0.04218 -0.05605 -0.04903 -0.06091 0.01570 0.13286 20 0.32522 -0.12103 0.18208 -0.02825 -0.03187 -0.11251 21 0.31587 -0.23149 0.06083 -0.23790 0.02556 0.10032 22 0.04026 0.03201 -0.00891 0.11809 -0.05950 -0.07195 23 -0.47483 0.26631 0.10036 0.19666 -0.05129 -0.11386 24 0.01384 -0.08068 0.02056 -0.15091 0.01160 0.09791 25 0.16244 0.23372 -0.19814 0.03978 -0.30701 0.00561 26 0.03787 0.11595 -0.23261 -0.06770 -0.14038 -0.06321 27 -0.04720 -0.11644 0.22794 0.04036 0.09642 0.04711 28 0.03151 0.00474 -0.04547 0.07733 -0.00054 -0.04769 29 -0.16517 -0.29765 0.03743 0.03548 0.42412 -0.17851 30 -0.01740 0.05467 0.10087 -0.10739 -0.16926 0.10926 31 -0.06948 -0.22764 0.04741 0.18509 0.36614 -0.17726 32 0.04711 0.14324 -0.28854 -0.08561 -0.17579 -0.08256 33 0.02097 0.05843 -0.09719 -0.03567 -0.09672 -0.06466 34 -0.13338 -0.28540 0.05325 0.10267 -0.27073 -0.03923 35 -0.11961 -0.25093 -0.04661 -0.11869 -0.21210 -0.10927 36 0.06983 0.16440 0.04859 0.06376 0.12881 0.07760 37 0.08653 0.36287 0.19770 -0.20163 0.19639 -0.11336 38 0.01414 0.04350 0.02717 0.00211 0.03606 0.04767 39 0.11592 0.27507 0.08354 0.11497 0.22347 0.13772 40 -0.00893 0.01854 0.07751 -0.01926 -0.04214 -0.04262 41 0.00085 0.16530 0.14909 -0.21000 0.08182 -0.11658 42 -0.11559 -0.34079 -0.02503 0.26317 -0.25138 0.09178 13 14 15 16 17 18 P.Frequency 397.71 414.87 548.43 823.71 925.48 947.87 1 0.01319 0.12228 -0.07308 -0.12109 -0.05514 -0.07865 2 -0.05957 0.01544 0.00935 0.01670 -0.05874 -0.00705 3 -0.07421 0.00275 -0.00114 -0.01753 -0.00542 0.06976 4 0.01044 0.09148 -0.06705 0.04336 0.05149 0.07062 5 0.06271 -0.04076 -0.13062 0.08719 -0.07019 0.01491 6 0.08781 0.01116 0.10701 -0.07520 -0.04752 0.06117 7 0.00060 -0.02712 0.02392 -0.00196 0.00241 0.00239 8 -0.01603 0.01321 0.05193 -0.00453 -0.00230 -0.00002 9 -0.03313 -0.00345 -0.04278 0.00401 -0.00168 0.00129 10 0.05804 -0.06259 0.02573 0.05120 0.03654 0.02339 11 -0.01802 0.05572 0.01130 0.04378 -0.03171 0.01747 12 0.10458 0.06307 0.06349 0.10845 0.03718 -0.10373 13 -0.07809 -0.04420 0.03139 0.04824 0.00163 0.03576 14 0.08292 -0.07922 -0.06442 -0.09663 0.11577 -0.00990 15 -0.00150 -0.06373 -0.02643 -0.06039 -0.01848 0.01591 16 -0.17519 0.17542 0.01730 -0.18440 0.25017 -0.16883 17 -0.11250 0.03285 0.05766 -0.02181 0.05884 0.03775 18 -0.12277 0.00741 -0.03953 0.01886 -0.01005 -0.13821 19 0.01144 0.08088 -0.24563 0.01138 -0.28481 -0.35589 20 -0.13464 0.03396 0.05819 -0.01766 0.09165 -0.00816 21 -0.16697 -0.00117 -0.04651 0.01845 0.02921 -0.11709 22 0.20592 0.12165 0.01364 -0.21445 -0.13859 0.29368 23 -0.09764 0.04761 0.06002 -0.02788 0.12639 0.02899 24 -0.13910 -0.00098 -0.04025 0.02238 -0.00411 -0.07371 25 0.06645 -0.23610 0.01819 0.05825 -0.10724 -0.16216 26 -0.05705 0.03255 0.04274 0.00524 0.00525 -0.08641 27 0.22108 -0.04234 -0.02637 0.21636 -0.19646 -0.01603 28 0.06077 -0.06562 0.02413 0.05157 0.03341 0.01925 29 -0.01227 0.18595 0.07404 0.00604 0.11835 -0.02268 30 0.03651 0.24006 -0.05027 0.19328 0.15641 0.23197 31 0.11736 -0.09205 0.13165 -0.00484 0.01690 -0.20615 32 -0.08760 0.06401 0.08303 -0.02031 0.09998 -0.08149 33 0.05579 0.05787 0.20200 0.00205 0.17318 -0.32110 34 -0.20841 -0.21119 0.04530 0.06233 -0.05865 -0.09346 35 0.16803 -0.00031 0.03314 -0.18031 -0.10519 0.13375 36 0.02984 -0.01863 -0.04726 -0.05299 0.04114 0.03493 37 -0.06202 -0.05842 0.12304 -0.02003 -0.20515 -0.05276 38 0.06058 -0.06393 -0.18595 -0.00713 0.37002 -0.02356 39 -0.02267 -0.05249 -0.13339 0.01700 0.21231 -0.05154 40 -0.07981 -0.04717 0.03106 0.04971 -0.00079 0.03487 41 0.01901 -0.20977 0.05174 -0.18667 -0.15123 -0.16126 42 -0.13130 -0.22786 -0.03589 -0.04248 0.06432 -0.10746 19 20 21 22 23 24 P.Frequency 973.19 1046.56 1063.92 1184.56 1249.30 1273.18 1 0.02248 0.02641 -0.04918 -0.00989 0.05090 -0.00513 2 0.03518 0.01630 0.08611 -0.06021 0.00072 0.05066 3 0.04000 0.07194 -0.02573 0.04831 0.01744 0.05983 4 -0.01791 -0.02099 0.05393 0.03445 -0.19806 0.02958 5 -0.00669 0.04499 -0.00445 0.11796 0.02492 -0.13329 6 -0.01961 0.03156 0.02962 -0.08528 -0.06105 -0.15608 7 -0.00003 0.00191 -0.00422 0.00116 0.00298 -0.00049 8 -0.00005 -0.00368 -0.00023 0.00217 -0.00065 0.00218 9 0.00015 -0.00315 -0.00205 -0.00188 0.00105 0.00240 10 0.05815 -0.08469 -0.00435 -0.02334 0.06907 -0.02311 11 -0.02894 -0.01637 -0.08968 -0.07040 -0.01970 0.04066 12 0.01372 0.00619 -0.02102 0.02745 0.01618 0.04935 13 -0.07324 0.05589 0.04338 -0.02648 0.07648 -0.00223 14 -0.00316 -0.00808 0.00945 -0.04517 0.00117 0.04002 15 -0.04936 -0.08197 0.03475 0.05634 0.02554 0.05156 16 -0.28218 -0.15504 -0.35385 0.15524 0.07467 -0.25618 17 -0.03781 0.00890 -0.06908 0.07149 0.02829 0.00407 18 -0.08321 -0.09157 0.06806 -0.12498 -0.04138 -0.10936 19 0.03157 -0.11439 0.32044 -0.29105 0.06630 -0.02000 20 -0.07193 -0.04214 -0.09874 0.03159 -0.02794 -0.09889 21 -0.08063 -0.08788 -0.00792 -0.04030 -0.01274 -0.12938 22 0.27580 0.33551 -0.11089 0.13611 0.16413 0.20457 23 -0.09462 -0.02059 -0.16391 0.12820 0.00364 -0.09794 24 -0.03592 -0.03846 0.03565 -0.03806 -0.02298 -0.00027 25 -0.17120 0.12274 -0.12341 0.03431 -0.08585 0.14812 26 -0.01805 0.05678 0.01165 0.04406 -0.04832 0.04113 27 -0.22996 0.02059 -0.38931 -0.20189 -0.03218 0.19562 28 0.05285 -0.08029 -0.00570 -0.02306 0.06091 -0.01416 29 0.14905 -0.03467 0.15400 0.14852 0.11826 -0.08440 30 0.30820 -0.37853 -0.02965 -0.10208 0.23320 -0.04207 31 -0.09597 0.17581 0.05080 0.10769 -0.13394 0.10367 32 0.07541 0.01999 0.14834 0.11181 0.06028 -0.05619 33 0.05451 0.17161 0.27057 0.28038 0.01055 0.00471 34 0.25130 0.01396 -0.13052 0.05523 -0.15423 -0.09445 35 -0.32336 -0.28575 0.18524 0.18436 0.04478 0.18706 36 -0.10640 -0.01913 0.06896 -0.01404 0.08939 0.05225 37 0.13084 -0.14171 -0.06081 0.10853 -0.14049 -0.03852 38 0.02356 0.25402 -0.00516 -0.24322 0.00718 -0.01856 39 0.10042 0.16518 -0.04285 -0.15187 -0.07741 -0.05516 40 -0.06657 0.05554 0.03922 -0.02239 0.06420 -0.00555 41 0.34245 -0.26727 -0.17155 0.13651 -0.24845 0.07111 42 0.24938 0.03724 -0.11218 -0.09954 -0.16042 -0.05515 25 26 27 28 29 30 P.Frequency 1407.97 1412.40 1442.00 1469.31 1484.24 1490.91 1 0.08426 -0.05141 0.07637 -0.00186 0.00720 -0.00135 2 -0.00416 -0.00091 0.00658 -0.01626 -0.02838 -0.02054 3 -0.00028 -0.00153 -0.00110 -0.03236 0.02794 0.00515 4 -0.01675 0.00389 -0.00066 0.01004 -0.01002 0.01044 5 0.01210 -0.00143 0.00279 -0.00176 0.00654 -0.00143 6 0.00430 0.00954 0.00161 0.00528 0.00738 -0.00335 7 0.00022 0.00002 0.00000 -0.00019 0.00016 -0.00030 8 -0.00006 0.00006 -0.00011 -0.00009 -0.00008 0.00011 9 -0.00007 0.00000 0.00001 -0.00010 -0.00005 -0.00002 10 0.00323 -0.03585 -0.01369 -0.02782 -0.00115 -0.01225 11 -0.00662 -0.01464 -0.00611 0.00037 0.03630 -0.02230 12 -0.01847 -0.10335 -0.05578 -0.00638 -0.00142 0.00197 13 0.03826 0.00001 -0.02249 0.03018 0.00704 0.02081 14 -0.08421 -0.02265 0.06980 0.00674 0.00296 0.01606 15 -0.02669 -0.01395 0.02251 0.02647 0.00059 -0.04065 16 -0.28241 0.18911 -0.23769 -0.16297 -0.10940 -0.10267 17 -0.11622 0.08005 -0.11038 -0.16570 0.11375 0.00420 18 -0.05332 0.01222 0.00418 0.22693 -0.45279 -0.15002 19 -0.30180 0.22635 -0.31886 -0.03717 0.22130 0.08012 20 0.10945 -0.07284 0.08558 0.27474 -0.11620 0.02865 21 -0.09198 0.07587 -0.13928 0.30736 0.03309 0.10307 22 -0.31263 0.19471 -0.30367 0.16604 -0.15758 -0.02432 23 0.02501 0.01793 -0.07791 0.11938 0.41151 0.24856 24 0.13234 -0.08833 0.14327 -0.10188 0.00897 -0.03150 25 -0.01113 0.19035 0.03477 0.16581 -0.28012 0.24837 26 -0.04489 -0.11033 -0.08971 0.10903 -0.01814 0.07721 27 0.07822 0.39665 0.22272 -0.10921 -0.16339 0.00806 28 0.00334 -0.02879 -0.01109 -0.02006 0.00245 -0.00748 29 0.01818 0.03461 -0.01932 0.01098 -0.45983 0.28008 30 0.05837 0.42134 0.19535 0.18623 0.12502 0.01753 31 -0.00270 0.22649 0.11056 0.20531 0.33987 -0.09972 32 0.07693 0.23964 0.15686 -0.13238 -0.06457 -0.04694 33 0.07567 0.33868 0.20156 -0.04207 0.06726 -0.07977 34 -0.18411 -0.00762 0.09369 -0.04326 -0.03250 -0.50056 35 0.32296 0.12118 -0.28416 -0.30807 -0.05166 -0.04689 36 -0.00868 -0.03035 0.03282 0.09139 0.02390 0.16140 37 -0.24323 0.00189 0.18138 -0.41071 -0.02940 0.18770 38 0.23284 0.08525 -0.21789 -0.04906 -0.02996 -0.15548 39 0.21733 0.12499 -0.23005 -0.28837 -0.05667 -0.14377 40 0.02927 -0.00048 -0.01980 0.01791 0.00356 0.01869 41 0.36488 0.07426 -0.30903 0.27398 0.01054 -0.05737 42 0.08434 0.05019 -0.04086 -0.18388 0.00567 0.55490 31 32 33 34 35 36 P.Frequency 1497.48 1508.89 1527.25 3029.07 3033.55 3053.13 1 0.00194 0.01748 0.01585 -0.00383 0.03619 0.02545 2 -0.02775 -0.00400 -0.01952 -0.00475 0.02311 0.00888 3 -0.02033 -0.02001 0.01367 -0.00244 -0.01875 -0.00727 4 0.00711 -0.03430 -0.00496 -0.00015 -0.00045 0.00123 5 -0.01725 0.00621 -0.02831 -0.00047 0.00023 0.00131 6 -0.02551 -0.01503 0.02425 0.00009 -0.00035 -0.00176 7 -0.00002 0.00060 -0.00006 0.00004 0.00004 -0.00004 8 0.00031 -0.00009 0.00012 0.00007 -0.00004 -0.00007 9 0.00036 0.00020 -0.00012 0.00001 0.00002 0.00005 10 0.03359 -0.02415 -0.01566 0.00089 -0.00029 -0.00043 11 0.00445 0.01085 -0.02748 -0.01659 -0.00800 0.00810 12 0.00080 0.01057 -0.00484 0.03314 0.02369 -0.02980 13 -0.01460 -0.02125 -0.02191 -0.00051 -0.00197 -0.00108 14 0.00403 -0.00823 0.00507 0.04011 -0.01771 0.03056 15 0.00344 -0.01438 0.02080 -0.00577 0.00525 -0.00239 16 -0.27517 -0.11912 -0.18092 -0.00209 -0.08914 -0.07781 17 -0.16114 -0.13326 0.04001 -0.00269 0.26115 0.22158 18 0.09095 0.20039 -0.32478 0.00147 0.09094 0.08071 19 0.04453 -0.11651 0.14097 0.02607 -0.25189 -0.15119 20 0.29321 0.19825 -0.03833 0.05038 -0.50423 -0.29808 21 0.39752 0.15012 0.05468 -0.04256 0.41192 0.24407 22 0.19351 0.09971 -0.15447 0.02498 -0.09126 -0.08126 23 0.31769 -0.01505 0.34202 0.00867 -0.03671 -0.03297 24 -0.13270 -0.04204 0.01207 0.06776 -0.27703 -0.23193 25 -0.27076 0.12578 0.36933 0.06897 0.06205 -0.08523 26 -0.19024 0.16279 0.10730 -0.19051 -0.16728 0.22930 27 0.22004 -0.26825 0.03427 -0.06445 -0.05684 0.07983 28 0.02250 -0.01535 -0.01346 -0.25643 -0.17365 0.23266 29 -0.08761 -0.10376 0.39949 -0.00485 -0.00078 0.00325 30 -0.27105 0.26752 0.04180 0.00613 0.00675 -0.00438 31 -0.24403 0.33080 -0.15080 0.17818 0.11890 -0.14766 32 0.25041 -0.24840 -0.06725 0.39490 0.26714 -0.33278 33 0.15247 -0.10596 -0.13368 -0.34029 -0.23215 0.28852 34 0.07138 0.08104 0.34874 -0.09583 0.02997 -0.07902 35 0.10428 0.32702 0.03736 -0.03350 0.01334 -0.02905 36 -0.04176 -0.09306 -0.11953 -0.27164 0.09472 -0.23014 37 0.13270 0.34707 -0.02058 -0.19277 0.08571 -0.14665 38 0.00368 0.05290 0.09571 -0.45025 0.20174 -0.34625 39 0.07674 0.26480 0.12978 0.35021 -0.15908 0.26758 40 -0.00774 -0.01348 -0.01888 0.29027 -0.09077 0.23794 41 -0.10623 -0.29498 -0.08421 0.00735 -0.00482 0.00585 42 -0.00924 0.08218 -0.33200 -0.00464 0.00301 -0.00514 37 38 39 40 41 42 P.Frequency 3090.14 3097.05 3102.03 3117.50 3118.86 3122.49 1 -0.00818 -0.01002 0.00956 -0.00015 0.00167 -0.00026 2 0.02125 0.04144 -0.03785 -0.02620 -0.03539 0.04006 3 -0.02861 -0.02457 0.04224 -0.03272 -0.02613 0.04979 4 -0.00023 0.00013 -0.00131 -0.00156 0.00172 -0.00004 5 0.00067 0.00014 -0.00270 0.00010 -0.00066 0.00184 6 0.00086 0.00090 0.00132 -0.00007 -0.00002 0.00211 7 0.00007 0.00006 0.00011 0.00008 -0.00007 0.00001 8 -0.00010 0.00002 0.00025 0.00001 0.00008 -0.00008 9 -0.00006 -0.00001 -0.00018 0.00002 -0.00001 -0.00009 10 0.02730 -0.03233 -0.01364 -0.06643 0.01275 -0.02575 11 0.01835 -0.05792 -0.03691 0.03554 -0.01104 0.02820 12 -0.00870 0.00537 0.00488 0.01625 -0.00335 0.00750 13 -0.03561 0.00567 -0.03058 -0.01109 0.06142 0.03235 14 -0.01850 -0.00075 -0.01690 -0.00386 0.00525 0.00343 15 0.05381 0.00842 0.03385 0.00629 0.04250 0.03309 16 0.06367 0.12944 -0.10022 -0.10087 -0.13354 0.16347 17 -0.16955 -0.34238 0.26476 0.27459 0.35469 -0.43125 18 -0.07282 -0.13516 0.11223 0.09781 0.13052 -0.15268 19 -0.06940 -0.10795 0.13970 0.00103 0.02517 0.00311 20 -0.13906 -0.20484 0.26585 -0.00426 0.04139 0.01443 21 0.11004 0.17011 -0.21253 -0.00718 -0.04351 0.00525 22 0.10379 0.09312 -0.14431 0.10775 0.08037 -0.16151 23 0.05247 0.05164 -0.07269 0.04269 0.02860 -0.06415 24 0.30118 0.26121 -0.40409 0.30005 0.22416 -0.45041 25 0.03427 -0.17321 -0.10533 0.16285 -0.04727 0.11710 26 -0.07155 0.43295 0.26438 -0.46659 0.12858 -0.32630 27 -0.03294 0.16555 0.10174 -0.17361 0.04760 -0.12360 28 -0.29749 0.43979 0.18375 0.63222 -0.11480 0.20364 29 0.00330 -0.00947 -0.00714 0.01164 -0.00261 0.00633 30 0.00168 0.00012 0.00329 0.00021 -0.00232 -0.00204 31 -0.06202 0.11750 0.08461 0.00115 0.00673 -0.01708 32 -0.15493 0.26927 0.18823 0.03187 0.00482 -0.02336 33 0.13351 -0.24079 -0.16794 -0.01764 -0.00657 0.02634 34 -0.16364 -0.02895 -0.08638 -0.01597 -0.17183 -0.13720 35 -0.07387 -0.01312 -0.03984 -0.00757 -0.07865 -0.06329 36 -0.42970 -0.09080 -0.22138 -0.03881 -0.51103 -0.40130 37 0.12281 0.01201 0.10146 0.01901 0.02068 0.01313 38 0.29965 0.02043 0.25351 0.05230 0.02142 0.01672 39 -0.22545 -0.01510 -0.19059 -0.03932 -0.00667 -0.00589 40 0.46478 -0.04845 0.35125 0.13332 -0.58659 -0.26000 41 -0.00219 -0.00193 -0.00223 -0.00149 -0.00277 -0.00179 42 0.00980 0.00293 0.00567 -0.00001 0.01346 0.00619 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.030 0.064 0.046 2 -0.000 || 0.043 0.035 0.093 3 -0.000 || -0.022 0.034 0.045 4 -0.000 || -0.012 -0.046 -0.061 5 0.000 || 0.127 -0.033 0.037 6 0.000 || 0.067 -0.052 -0.002 7 262.467 || 0.022 -0.007 -0.002 8 265.841 || 0.025 0.013 -0.004 9 294.930 || 0.080 0.051 0.076 10 296.923 || 0.085 -0.078 -0.057 11 312.558 || -0.020 -0.052 -0.017 12 368.514 || -0.133 -0.254 0.210 13 397.712 || -0.000 0.015 0.101 14 414.867 || 0.091 -0.078 0.052 15 548.433 || -0.342 -0.747 0.603 16 823.709 || 0.120 0.251 -0.196 17 925.480 || -0.027 0.006 0.053 18 947.871 || 0.038 0.045 0.006 19 973.190 || -0.012 0.003 0.013 20 1046.559 || 0.029 -0.022 -0.057 21 1063.922 || -0.049 -0.035 0.010 22 1184.560 || 0.415 0.959 -0.773 23 1249.302 || 0.349 0.040 0.047 24 1273.178 || 0.061 -0.190 -0.316 25 1407.970 || -0.450 0.325 0.155 26 1412.400 || 0.321 0.150 0.415 27 1442.000 || 0.120 0.195 -0.059 28 1469.311 || -0.057 0.074 0.028 29 1484.239 || -0.004 -0.083 -0.179 30 1490.908 || -0.060 0.151 0.176 31 1497.477 || -0.154 0.241 0.238 32 1508.890 || 0.373 0.002 0.204 33 1527.251 || 0.148 0.294 -0.177 34 3029.071 || -0.032 0.191 0.247 35 3033.552 || 0.316 -0.024 0.096 36 3053.126 || 0.237 0.473 -0.405 37 3090.144 || -0.126 0.173 0.124 38 3097.051 || -0.269 -0.126 -0.079 39 3102.034 || -0.276 -0.748 0.632 40 3117.497 || -0.581 0.037 -0.077 41 3118.858 || 0.562 -0.317 0.106 42 3122.492 || 0.044 0.542 0.677 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.000308 0.007 0.301 0.374 2 -0.000 || 0.000505 0.012 0.493 0.613 3 -0.000 || 0.000157 0.004 0.153 0.190 4 -0.000 || 0.000256 0.006 0.250 0.311 5 0.000 || 0.000806 0.019 0.786 0.978 6 0.000 || 0.000314 0.007 0.306 0.380 7 262.467 || 0.000024 0.001 0.023 0.029 8 265.841 || 0.000036 0.001 0.035 0.044 9 294.930 || 0.000641 0.015 0.625 0.777 10 296.923 || 0.000714 0.016 0.696 0.866 11 312.558 || 0.000149 0.003 0.145 0.180 12 368.514 || 0.005473 0.126 5.335 6.638 13 397.712 || 0.000456 0.011 0.445 0.553 14 414.867 || 0.000741 0.017 0.722 0.899 15 548.433 || 0.045001 1.038 43.869 54.580 16 823.709 || 0.005020 0.116 4.894 6.089 17 925.480 || 0.000155 0.004 0.151 0.188 18 947.871 || 0.000154 0.004 0.150 0.186 19 973.190 || 0.000014 0.000 0.014 0.017 20 1046.559 || 0.000201 0.005 0.196 0.244 21 1063.922 || 0.000162 0.004 0.157 0.196 22 1184.560 || 0.073242 1.690 71.400 88.832 23 1249.302 || 0.005438 0.125 5.302 6.596 24 1273.178 || 0.006063 0.140 5.910 7.353 25 1407.970 || 0.014379 0.332 14.017 17.440 26 1412.400 || 0.012908 0.298 12.583 15.655 27 1442.000 || 0.002419 0.056 2.358 2.934 28 1469.311 || 0.000415 0.010 0.405 0.504 29 1484.239 || 0.001688 0.039 1.645 2.047 30 1490.908 || 0.002487 0.057 2.424 3.016 31 1497.477 || 0.006005 0.139 5.854 7.283 32 1508.890 || 0.007857 0.181 7.660 9.530 33 1527.251 || 0.006049 0.140 5.897 7.337 34 3029.071 || 0.004262 0.098 4.155 5.169 35 3033.552 || 0.004755 0.110 4.636 5.768 36 3053.126 || 0.019268 0.445 18.783 23.369 37 3090.144 || 0.002650 0.061 2.583 3.214 38 3097.051 || 0.004079 0.094 3.977 4.948 39 3102.034 || 0.044837 1.034 43.709 54.381 40 3117.497 || 0.014950 0.345 14.574 18.132 41 3118.858 || 0.018544 0.428 18.078 22.492 42 3122.492 || 0.032705 0.755 31.882 39.666 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 207.1s wall: 207.1s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p in cosmo_initialize ... solvent parameters solvname_short: unkn solvname_long: unknown dielec: 78.4000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -3.11161186 -0.41638537 0.33948198 2.096 2 -0.23620484 -0.51768250 0.42226626 2.096 3 0.94087104 2.06237289 -1.68210789 1.750 4 0.78394915 0.02423491 3.05868350 2.096 5 0.78389794 -2.99144945 -0.63847591 2.096 6 -3.81069500 1.39620803 1.01560403 1.172 7 -3.88024801 -1.90130124 1.55073346 1.172 8 -3.81048470 -0.71473861 -1.57203135 1.172 9 0.11430732 1.84015810 3.75533650 1.172 10 2.84087664 0.03778204 3.07074763 1.172 11 0.13683677 -1.44684704 4.35488401 1.172 12 0.11406716 -3.30914637 -2.55723043 1.172 13 0.13672071 -4.55653996 0.54240951 1.172 14 2.84082153 -3.00090331 -0.65425610 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 72, 0 ) 0 2 ( 7, 0 ) 0 3 ( 78, 0 ) 0 4 ( 70, 0 ) 0 5 ( 69, 0 ) 0 6 ( 30, 0 ) 0 7 ( 33, 0 ) 0 8 ( 30, 0 ) 0 9 ( 30, 0 ) 0 10 ( 32, 0 ) 0 11 ( 32, 0 ) 0 12 ( 29, 0 ) 0 13 ( 31, 0 ) 0 14 ( 32, 0 ) 0 number of -cosmo- surface points = 575 molecular surface = 126.971 angstrom**2 molecular volume = 79.268 angstrom**3 G(cav/disp) = 1.495 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 6.000 2.096 3 17.000 1.750 4 6.000 2.096 5 6.000 2.096 6 1.000 1.172 7 1.000 1.172 8 1.000 1.172 9 1.000 1.172 10 1.000 1.172 11 1.000 1.172 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 14 No. of electrons : 50 Alpha electrons : 25 Beta electrons : 25 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 243 number of shells: 113 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 Cl 1.00 88 14.0 590 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 689 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C4Cl1H9 charge=0 mult=1 Time after variat. SCF: 221.4 Time prior to 1st pass: 221.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96838068 Stack Space remaining (MW): 96.85 96846004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -618.1475113012 -8.58D+02 4.02D-06 6.55D-11 221.8 d= 0,ls=0.0,diis 2 -618.1475113002 9.48D-10 2.29D-06 1.81D-10 222.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.84 96835732 Stack Space remaining (MW): 96.85 96846004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -618.1526639988 -5.15D-03 1.46D-03 2.62D-03 223.0 d= 0,ls=0.0,diis 2 -618.1535777102 -9.14D-04 1.86D-04 1.13D-03 223.6 d= 0,ls=0.0,diis 3 -618.1537010861 -1.23D-04 8.68D-05 2.84D-04 224.2 d= 0,ls=0.0,diis 4 -618.1537305513 -2.95D-05 2.96D-05 3.60D-05 224.8 d= 0,ls=0.0,diis 5 -618.1537346817 -4.13D-06 1.04D-05 3.90D-06 225.4 d= 0,ls=0.0,diis 6 -618.1537351680 -4.86D-07 5.99D-06 8.69D-08 225.9 Total DFT energy = -618.153735168043 One electron energy = -1323.120046115399 Coulomb energy = 518.225809932152 Exchange-Corr. energy = -53.362046339862 Nuclear repulsion energy = 239.761341889039 COSMO energy = 0.341205466027 Numeric. integr. density = 49.999997926462 Total iterative time = 4.5s COSMO solvation results ----------------------- gas phase energy = -618.147511300204 sol phase energy = -618.153735168043 (electrostatic) solvation energy = 0.006223867839 ( 3.91 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015413D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.653933 3 Cl s 59 0.411633 3 Cl s Vector 2 Occ=2.000000D+00 E=-1.025464D+01 MO Center= -1.2D-01, -2.7D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565383 2 C s 31 0.453122 2 C s 39 0.109460 2 C s 43 -0.076628 2 C s 56 -0.027713 2 C dyy 58 -0.027332 2 C dzz 53 -0.026812 2 C dxx Vector 3 Occ=2.000000D+00 E=-1.017196D+01 MO Center= -1.6D+00, -2.2D-01, 1.9D-01, r^2= 7.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563238 1 C s 2 0.451391 1 C s 10 0.059911 1 C s 96 -0.040026 4 C s 6 0.032860 1 C s 97 -0.032075 4 C s Vector 4 Occ=2.000000D+00 E=-1.017192D+01 MO Center= 4.1D-01, -1.5D-02, 1.6D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.559270 4 C s 97 0.448212 4 C s 125 -0.072819 5 C s 105 0.059219 4 C s 126 -0.058356 5 C s 1 0.036613 1 C s 101 0.032696 4 C s 2 0.029345 1 C s Vector 5 Occ=2.000000D+00 E=-1.017190D+01 MO Center= 4.1D-01, -1.6D+00, -3.1D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.559943 5 C s 126 0.448752 5 C s 96 0.071001 4 C s 134 0.057958 5 C s 97 0.056905 4 C s 130 0.033067 5 C s 1 0.029130 1 C s Vector 6 Occ=2.000000D+00 E=-9.456366D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.612224 3 Cl s 61 0.500710 3 Cl s 60 -0.327272 3 Cl s 59 -0.121770 3 Cl s Vector 7 Occ=2.000000D+00 E=-7.219769D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.901138 3 Cl py 67 -0.735129 3 Cl pz 65 0.411222 3 Cl px 69 0.243680 3 Cl py 70 -0.198789 3 Cl pz 68 0.111200 3 Cl px 72 0.038625 3 Cl py 73 -0.031510 3 Cl pz Vector 8 Occ=2.000000D+00 E=-7.211482D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.135536 3 Cl px 66 -0.480578 3 Cl py 68 0.306961 3 Cl px 69 -0.129911 3 Cl py 71 0.048055 3 Cl px 67 0.046102 3 Cl pz Vector 9 Occ=2.000000D+00 E=-7.211478D+00 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.989770 3 Cl pz 66 0.692105 3 Cl py 70 0.267557 3 Cl pz 65 0.252726 3 Cl px 69 0.187092 3 Cl py 68 0.068318 3 Cl px 73 0.041886 3 Cl pz 72 0.029289 3 Cl py Vector 10 Occ=2.000000D+00 E=-8.737100D-01 MO Center= 9.3D-02, 2.0D-01, -1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.440888 3 Cl s 35 0.323051 2 C s 62 -0.250820 3 Cl s 64 0.182464 3 Cl s 43 -0.163320 2 C s 61 -0.139490 3 Cl s 80 0.133876 3 Cl s 6 0.129885 1 C s 101 0.129947 4 C s 130 0.129837 5 C s Vector 11 Occ=2.000000D+00 E=-7.749293D-01 MO Center= 1.0D-01, 2.3D-01, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.525849 3 Cl s 62 -0.295962 3 Cl s 64 0.237231 3 Cl s 43 0.209008 2 C s 61 -0.164149 3 Cl s 6 -0.163295 1 C s 101 -0.163128 4 C s 130 -0.163148 5 C s 35 -0.159667 2 C s 39 -0.119007 2 C s Vector 12 Occ=2.000000D+00 E=-7.046521D-01 MO Center= -8.6D-01, -3.2D-01, 4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.368474 1 C s 101 -0.215284 4 C s 130 -0.153304 5 C s 2 -0.133855 1 C s 10 0.132354 1 C s 36 -0.110026 2 C px 1 -0.089419 1 C s 175 0.083426 8 H s 155 0.080761 6 H s 97 0.078185 4 C s Vector 13 Occ=2.000000D+00 E=-7.046239D-01 MO Center= 3.4D-01, -8.1D-01, 5.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.337057 5 C s 101 -0.301273 4 C s 126 -0.122421 5 C s 134 0.120771 5 C s 97 0.109438 4 C s 105 -0.108108 4 C s 38 -0.088055 2 C pz 125 -0.081781 5 C s 215 0.080805 12 H s 37 -0.076702 2 C py Vector 14 Occ=2.000000D+00 E=-5.578940D-01 MO Center= -1.5D-01, -3.3D-01, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.417197 2 C s 35 -0.362754 2 C s 63 0.155166 3 Cl s 6 0.132132 1 C s 101 0.132237 4 C s 130 0.132215 5 C s 64 0.127699 3 Cl s 7 -0.114550 1 C px 31 0.112990 2 C s 80 -0.111182 3 Cl s Vector 15 Occ=2.000000D+00 E=-4.754752D-01 MO Center= -1.2D-01, -2.6D-01, 2.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.171910 3 Cl s 75 0.146727 3 Cl py 37 -0.121492 2 C py 76 -0.119704 3 Cl pz 103 -0.114353 4 C py 63 0.112816 3 Cl s 133 0.112426 5 C pz 8 -0.100814 1 C py 38 0.099053 2 C pz 66 -0.096381 3 Cl py Vector 16 Occ=2.000000D+00 E=-4.585944D-01 MO Center= -1.7D-01, -5.6D-01, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 0.143561 5 C px 104 -0.139177 4 C pz 36 0.133834 2 C px 105 -0.128156 4 C s 235 0.119250 14 H s 10 0.111596 1 C s 38 0.111837 2 C pz 7 -0.110008 1 C px 215 -0.109259 12 H s 127 0.102903 5 C px Vector 17 Occ=2.000000D+00 E=-4.585855D-01 MO Center= -2.5D-01, -3.6D-01, 4.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.142092 4 C px 134 -0.138057 5 C s 132 0.135040 5 C py 195 0.122610 10 H s 175 0.117868 8 H s 37 -0.116951 2 C py 98 0.101607 4 C px 8 -0.100642 1 C py 36 0.099710 2 C px 9 -0.096445 1 C pz Vector 18 Occ=2.000000D+00 E=-4.070821D-01 MO Center= -8.2D-01, -4.5D-01, 5.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -0.183183 7 H s 8 0.170014 1 C py 103 -0.136471 4 C py 164 -0.131481 7 H s 9 -0.128397 1 C pz 4 0.122412 1 C py 74 -0.118150 3 Cl px 12 0.115855 1 C py 205 0.106604 11 H s 133 0.105298 5 C pz Vector 19 Occ=2.000000D+00 E=-4.070545D-01 MO Center= 2.2D-01, -8.6D-01, 5.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.167301 13 H s 205 -0.150044 11 H s 132 -0.123137 5 C py 224 0.120071 13 H s 133 0.114602 5 C pz 103 0.113516 4 C py 102 0.111878 4 C px 131 -0.108966 5 C px 204 -0.107681 11 H s 76 0.094651 3 Cl pz Vector 20 Occ=2.000000D+00 E=-3.792961D-01 MO Center= -2.1D-01, -4.7D-01, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.145895 4 C px 131 -0.145975 5 C px 9 0.138462 1 C pz 155 0.121693 6 H s 175 -0.121684 8 H s 185 -0.121567 9 H s 195 0.121691 10 H s 215 0.121658 12 H s 235 -0.121773 14 H s 8 0.112907 1 C py Vector 21 Occ=2.000000D+00 E=-3.598778D-01 MO Center= -1.6D-01, -3.7D-01, 3.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.155121 2 C px 7 0.143890 1 C px 131 0.142210 5 C px 155 -0.125537 6 H s 40 -0.119869 2 C px 235 0.116627 14 H s 37 0.115188 2 C py 8 -0.113254 1 C py 185 -0.112408 9 H s 32 -0.103861 2 C px Vector 22 Occ=2.000000D+00 E=-3.598601D-01 MO Center= -2.0D-01, -4.2D-01, 2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.151892 2 C pz 175 0.132204 8 H s 215 0.129637 12 H s 104 -0.128759 4 C pz 133 -0.124551 5 C pz 9 -0.119306 1 C pz 42 0.117471 2 C pz 102 -0.116782 4 C px 36 0.108171 2 C px 103 -0.107612 4 C py Vector 23 Occ=2.000000D+00 E=-3.575360D-01 MO Center= 1.6D-02, 3.4D-02, -2.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.274248 3 Cl py 76 -0.223887 3 Cl pz 66 -0.177713 3 Cl py 67 0.145084 3 Cl pz 78 0.145255 3 Cl py 64 0.139107 3 Cl s 72 0.134057 3 Cl py 74 0.125173 3 Cl px 37 -0.120373 2 C py 79 -0.118659 3 Cl pz Vector 24 Occ=2.000000D+00 E=-3.092118D-01 MO Center= 3.1D-01, 8.1D-01, -6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.480905 3 Cl px 77 0.353042 3 Cl px 65 -0.299722 3 Cl px 71 0.226860 3 Cl px 75 -0.187371 3 Cl py 78 -0.137447 3 Cl py 14 -0.128649 1 C s 66 0.116784 3 Cl py 7 0.103844 1 C px 36 -0.103733 2 C px Vector 25 Occ=2.000000D+00 E=-3.091550D-01 MO Center= 4.3D-01, 8.1D-01, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.413854 3 Cl pz 79 0.303582 3 Cl pz 75 0.299805 3 Cl py 67 -0.257939 3 Cl pz 78 0.220135 3 Cl py 73 0.195245 3 Cl pz 66 -0.186857 3 Cl py 72 0.141439 3 Cl py 109 0.120741 4 C s 104 0.106775 4 C pz Vector 26 Occ=0.000000D+00 E=-1.079720D-02 MO Center= -2.3D-01, -4.9D-01, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.562039 2 C s 14 -2.938635 1 C s 109 -2.934034 4 C s 138 -2.917262 5 C s 80 -2.337493 3 Cl s 167 0.772097 7 H s 207 0.768981 11 H s 227 0.763795 13 H s 45 0.748885 2 C py 82 0.741474 3 Cl py Vector 27 Occ=0.000000D+00 E=-6.937148D-03 MO Center= 1.1D-01, 2.5D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -2.360320 3 Cl s 14 2.333312 1 C s 109 2.339906 4 C s 138 2.319156 5 C s 45 1.213571 2 C py 46 -0.994771 2 C pz 157 -0.718347 6 H s 177 -0.718678 8 H s 187 -0.718146 9 H s 197 -0.718062 10 H s Vector 28 Occ=0.000000D+00 E= 1.724026D-02 MO Center= -7.3D-01, -5.4D-01, 3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.102802 1 C s 138 -2.358605 5 C s 109 -1.769248 4 C s 157 -1.648767 6 H s 177 -1.579027 8 H s 167 -1.355914 7 H s 237 1.253499 14 H s 197 1.052758 10 H s 227 0.776160 13 H s 217 0.596819 12 H s Vector 29 Occ=0.000000D+00 E= 1.725352D-02 MO Center= 1.7D-01, -6.8D-01, 6.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.717675 4 C s 138 -3.375661 5 C s 187 -1.638620 9 H s 217 1.558393 12 H s 197 -1.290401 10 H s 207 -1.231254 11 H s 227 1.119086 13 H s 237 1.103497 14 H s 177 0.534225 8 H s 14 -0.355979 1 C s Vector 30 Occ=0.000000D+00 E= 2.751914D-02 MO Center= -2.0D-01, -4.3D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.605035 2 C s 167 1.281055 7 H s 207 1.277766 11 H s 227 1.274141 13 H s 80 -0.808674 3 Cl s 157 -0.587765 6 H s 177 -0.585372 8 H s 187 -0.585990 9 H s 197 -0.580620 10 H s 217 -0.579166 12 H s Vector 31 Occ=0.000000D+00 E= 3.952023D-02 MO Center= -4.1D-01, 6.1D-02, 5.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.403488 5 C s 14 -4.252207 1 C s 109 -4.239682 4 C s 177 2.682339 8 H s 197 2.682821 10 H s 157 -2.495130 6 H s 187 -2.495095 9 H s 227 -1.930155 13 H s 45 1.827361 2 C py 46 1.537811 2 C pz Vector 32 Occ=0.000000D+00 E= 3.955983D-02 MO Center= 1.2D-01, -6.9D-01, -6.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.177923 1 C s 109 -7.191909 4 C s 217 2.975438 12 H s 237 -2.977351 14 H s 44 2.167296 2 C px 15 1.654065 1 C px 157 -1.660321 6 H s 167 -1.655725 7 H s 207 1.660147 11 H s 187 1.651016 9 H s Vector 33 Occ=0.000000D+00 E= 4.836494D-02 MO Center= -1.9D-01, -4.1D-01, 3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.634137 2 C s 14 -7.692976 1 C s 109 -7.673806 4 C s 138 -7.617621 5 C s 140 -2.657549 5 C py 112 2.599870 4 C pz 15 -2.415802 1 C px 167 -1.433347 7 H s 227 -1.437523 13 H s 207 -1.426436 11 H s Vector 34 Occ=0.000000D+00 E= 5.431672D-02 MO Center= 2.1D-01, -1.2D+00, 6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.586546 13 H s 207 -3.564849 11 H s 237 -2.596804 14 H s 197 2.338806 10 H s 217 -2.148526 12 H s 141 -1.503395 5 C pz 138 -1.373080 5 C s 187 1.350063 9 H s 111 -1.258126 4 C py 177 1.251006 8 H s Vector 35 Occ=0.000000D+00 E= 5.432518D-02 MO Center= -1.0D+00, -5.2D-01, 8.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 4.704178 7 H s 207 -3.240679 11 H s 157 -2.591750 6 H s 177 -2.272168 8 H s 187 2.225783 9 H s 217 1.466999 12 H s 227 -1.470453 13 H s 14 -1.403547 1 C s 16 1.347302 1 C py 17 -1.159357 1 C pz Vector 36 Occ=0.000000D+00 E= 7.977415D-02 MO Center= -2.3D-01, -5.0D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.089780 2 C s 14 -8.330438 1 C s 109 -8.284876 4 C s 138 -8.192685 5 C s 45 -2.999318 2 C py 46 2.484791 2 C pz 141 -2.443995 5 C pz 15 -2.313653 1 C px 111 2.211815 4 C py 167 2.175714 7 H s Vector 37 Occ=0.000000D+00 E= 8.044483D-02 MO Center= -9.6D-03, -3.3D-02, 2.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 5.011644 6 H s 177 -5.007246 8 H s 187 -5.007530 9 H s 197 5.013623 10 H s 217 5.018381 12 H s 237 -5.013132 14 H s 110 -1.955369 4 C px 139 1.947382 5 C px 17 -1.834971 1 C pz 16 -1.505001 1 C py Vector 38 Occ=0.000000D+00 E= 9.249948D-02 MO Center= -1.4D-01, -4.8D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 21.421082 5 C s 14 -11.430325 1 C s 45 10.224328 2 C py 109 -10.143520 4 C s 46 8.285645 2 C pz 44 -7.587464 2 C px 140 6.189491 5 C py 15 -3.454809 1 C px 110 3.136028 4 C px 112 2.405610 4 C pz Vector 39 Occ=0.000000D+00 E= 9.260600D-02 MO Center= -2.3D-01, -3.3D-01, 4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -18.781864 4 C s 14 18.009132 1 C s 44 12.080042 2 C px 46 8.917339 2 C pz 112 5.892944 4 C pz 15 5.473647 1 C px 139 -2.709836 5 C px 237 2.057577 14 H s 217 -2.045572 12 H s 17 -1.878800 1 C pz Vector 40 Occ=0.000000D+00 E= 1.055725D-01 MO Center= 3.1D-01, 6.8D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.449190 2 C s 80 -15.391270 3 Cl s 45 8.337590 2 C py 46 -6.773585 2 C pz 82 3.870372 3 Cl py 44 3.823060 2 C px 83 -3.147968 3 Cl pz 81 1.769480 3 Cl px 111 -1.756817 4 C py 16 -1.707688 1 C py Vector 41 Occ=0.000000D+00 E= 1.063993D-01 MO Center= 6.0D-02, 9.7D-02, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.220935 5 C s 14 -4.061556 1 C s 227 -3.695221 13 H s 167 2.373355 7 H s 109 -2.279012 4 C s 45 1.493564 2 C py 44 -1.381621 2 C px 207 1.323185 11 H s 82 1.207394 3 Cl py 217 1.188320 12 H s Vector 42 Occ=0.000000D+00 E= 1.064051D-01 MO Center= 4.6D-02, 1.3D-01, -7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 5.891744 4 C s 14 -4.865511 1 C s 207 -3.490978 11 H s 167 2.876967 7 H s 44 -1.656846 2 C px 46 -1.546350 2 C pz 81 -1.338581 3 Cl px 83 -1.230606 3 Cl pz 187 1.203900 9 H s 157 -1.125703 6 H s Vector 43 Occ=0.000000D+00 E= 1.204187D-01 MO Center= -2.7D-01, -5.7D-01, 4.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.217041 2 C s 14 -13.193368 1 C s 109 -13.166220 4 C s 138 -13.054124 5 C s 177 2.382336 8 H s 197 2.381132 10 H s 157 2.354496 6 H s 217 2.357369 12 H s 237 2.364199 14 H s 187 2.345171 9 H s Vector 44 Occ=0.000000D+00 E= 1.389527D-01 MO Center= -7.1D-01, -1.6D+00, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 17.470945 5 C s 14 -14.908646 1 C s 177 3.939685 8 H s 217 -3.836337 12 H s 227 -3.501017 13 H s 167 2.992876 7 H s 109 -2.550323 4 C s 197 2.502323 10 H s 237 -2.266402 14 H s 134 -1.698781 5 C s Vector 45 Occ=0.000000D+00 E= 1.389887D-01 MO Center= -3.1D-03, -8.2D-03, 1.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 18.482860 4 C s 14 -11.158858 1 C s 138 -7.231018 5 C s 207 -3.750939 11 H s 157 3.686861 6 H s 187 -3.553899 9 H s 237 3.140654 14 H s 197 -3.026220 10 H s 167 2.292011 7 H s 105 -1.834312 4 C s Vector 46 Occ=0.000000D+00 E= 1.471541D-01 MO Center= -9.2D-02, 5.0D-03, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -6.835150 5 C s 14 6.346506 1 C s 167 6.041560 7 H s 227 -5.888517 13 H s 140 -5.141931 5 C py 15 3.786100 1 C px 17 -3.493756 1 C pz 177 -2.776593 8 H s 187 2.527585 9 H s 217 2.508458 12 H s Vector 47 Occ=0.000000D+00 E= 1.471943D-01 MO Center= 1.6D-01, 2.0D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 6.972310 11 H s 109 6.826064 4 C s 112 -5.365573 4 C pz 138 -3.781159 5 C s 227 -3.500885 13 H s 167 -3.458964 7 H s 140 -3.220065 5 C py 111 3.191313 4 C py 16 -3.048444 1 C py 14 -2.945087 1 C s Vector 48 Occ=0.000000D+00 E= 1.483700D-01 MO Center= -6.6D-01, 7.8D-01, 7.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 23.253660 5 C s 109 -12.102167 4 C s 14 -11.659404 1 C s 45 7.421849 2 C py 46 6.330267 2 C pz 44 -5.157174 2 C px 157 -4.631714 6 H s 187 -4.551863 9 H s 140 4.012225 5 C py 141 3.944874 5 C pz Vector 49 Occ=0.000000D+00 E= 1.486669D-01 MO Center= 5.8D-01, -9.8D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.765969 1 C s 109 -20.545182 4 C s 44 9.111333 2 C px 46 6.278360 2 C pz 15 5.361647 1 C px 217 4.723950 12 H s 237 -4.737213 14 H s 110 4.061411 4 C px 112 3.996514 4 C pz 197 -3.357141 10 H s Vector 50 Occ=0.000000D+00 E= 1.548426D-01 MO Center= -5.3D-01, -3.4D-01, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 6.983093 2 C px 110 -4.927599 4 C px 15 -4.900659 1 C px 139 -4.825144 5 C px 177 -4.784532 8 H s 157 -4.732242 6 H s 16 3.750882 1 C py 197 3.278318 10 H s 17 -3.212473 1 C pz 237 3.056667 14 H s Vector 51 Occ=0.000000D+00 E= 1.548561D-01 MO Center= 1.2D-01, -5.7D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 -5.691528 5 C pz 45 5.491470 2 C py 111 -5.172714 4 C py 46 5.092409 2 C pz 43 -4.908382 2 C s 217 -4.784197 12 H s 187 4.251980 9 H s 237 -3.975857 14 H s 138 3.495156 5 C s 112 -3.432804 4 C pz Vector 52 Occ=0.000000D+00 E= 1.550669D-01 MO Center= -5.0D-01, -1.1D+00, 9.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.984326 2 C s 109 -12.497136 4 C s 14 -12.277743 1 C s 138 -12.290956 5 C s 46 4.999233 2 C pz 45 -4.522448 2 C py 80 3.619664 3 Cl s 140 -3.622185 5 C py 15 -3.095678 1 C px 112 2.856470 4 C pz Vector 53 Occ=0.000000D+00 E= 1.657508D-01 MO Center= -1.6D-01, -3.5D-01, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.714865 2 C s 45 5.529790 2 C py 46 -4.500864 2 C pz 14 -4.292110 1 C s 109 -4.281603 4 C s 138 -4.276974 5 C s 140 -3.613554 5 C py 112 3.171083 4 C pz 64 -2.853112 3 Cl s 16 -2.663447 1 C py Vector 54 Occ=0.000000D+00 E= 1.787364D-01 MO Center= -4.2D-01, -9.6D-01, 7.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 8.525516 10 H s 237 -8.536014 14 H s 157 8.477709 6 H s 177 -8.512399 8 H s 187 -8.482980 9 H s 217 8.519519 12 H s 110 -7.384454 4 C px 139 7.392443 5 C px 17 -7.005893 1 C pz 16 -5.689245 1 C py Vector 55 Occ=0.000000D+00 E= 1.881218D-01 MO Center= -3.4D-01, -4.8D-01, 5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 87.910882 2 C s 14 -25.326775 1 C s 109 -25.320540 4 C s 138 -21.926930 5 C s 80 -16.784914 3 Cl s 15 -6.208314 1 C px 112 5.244676 4 C pz 140 -4.441714 5 C py 39 -4.117633 2 C s 82 3.380631 3 Cl py Vector 56 Occ=0.000000D+00 E= 1.887949D-01 MO Center= 1.2D-02, -1.5D+00, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 17.227446 5 C s 43 -15.093667 2 C s 227 -6.594666 13 H s 45 4.875096 2 C py 46 4.029111 2 C pz 141 3.902712 5 C pz 44 -3.103176 2 C px 207 2.983051 11 H s 139 -2.904395 5 C px 80 2.886423 3 Cl s Vector 57 Occ=0.000000D+00 E= 1.888204D-01 MO Center= -8.1D-01, -4.6D-01, 1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.496491 1 C s 109 -11.332915 4 C s 44 5.904142 2 C px 167 -5.593897 7 H s 207 5.429393 11 H s 46 3.941755 2 C pz 157 2.945499 6 H s 187 -2.908140 9 H s 111 2.805895 4 C py 15 2.421802 1 C px Vector 58 Occ=0.000000D+00 E= 2.327286D-01 MO Center= -2.7D-01, -5.4D-01, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 2.601043 4 C px 139 -2.470429 5 C px 17 2.452889 1 C pz 156 -2.262289 6 H s 176 2.270351 8 H s 196 -2.237478 10 H s 186 2.224440 9 H s 216 -2.178706 12 H s 236 2.185485 14 H s 16 1.924911 1 C py Vector 59 Occ=0.000000D+00 E= 2.334755D-01 MO Center= -7.6D-02, -5.4D-01, 2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 29.041754 5 C s 109 -15.559371 4 C s 14 -13.477299 1 C s 45 7.812418 2 C py 46 6.799532 2 C pz 141 5.504640 5 C pz 44 -5.040867 2 C px 140 4.207358 5 C py 139 -4.097488 5 C px 111 3.973249 4 C py Vector 60 Occ=0.000000D+00 E= 2.337436D-01 MO Center= -2.8D-01, -3.0D-01, 4.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 25.366614 1 C s 109 -24.200342 4 C s 44 9.445683 2 C px 46 6.172738 2 C pz 15 6.008684 1 C px 110 4.973103 4 C px 112 3.926563 4 C pz 17 3.460321 1 C pz 139 3.061125 5 C px 237 -2.921086 14 H s Vector 61 Occ=0.000000D+00 E= 2.528307D-01 MO Center= -5.3D-02, -6.0D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 30.792250 5 C s 109 -15.523680 4 C s 14 -15.408589 1 C s 45 11.972295 2 C py 46 10.104212 2 C pz 44 -8.355322 2 C px 140 7.896275 5 C py 15 -5.024853 1 C px 141 4.954489 5 C pz 112 4.404613 4 C pz Vector 62 Occ=0.000000D+00 E= 2.530983D-01 MO Center= -3.2D-01, -2.2D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.095818 1 C s 109 -27.052372 4 C s 44 14.699179 2 C px 46 10.202195 2 C pz 15 8.829571 1 C px 112 7.623601 4 C pz 110 3.843254 4 C px 111 2.859765 4 C py 40 -2.516481 2 C px 10 -2.233225 1 C s Vector 63 Occ=0.000000D+00 E= 2.649277D-01 MO Center= 2.5D-02, 5.4D-02, -4.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 33.353392 3 Cl s 43 -18.983022 2 C s 45 -15.260982 2 C py 46 12.388192 2 C pz 44 -6.903397 2 C px 82 -6.913543 3 Cl py 83 5.644322 3 Cl pz 64 -3.432325 3 Cl s 138 -3.302067 5 C s 81 -3.159367 3 Cl px Vector 64 Occ=0.000000D+00 E= 2.814370D-01 MO Center= -8.6D-02, -1.8D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 52.851350 2 C s 138 -23.601814 5 C s 14 -23.419543 1 C s 109 -23.331497 4 C s 39 7.545231 2 C s 10 -5.963437 1 C s 105 -5.956484 4 C s 134 -5.936653 5 C s 140 -4.536175 5 C py 112 4.325789 4 C pz Vector 65 Occ=0.000000D+00 E= 3.181680D-01 MO Center= -6.0D-02, -9.7D-01, 6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 24.291527 5 C s 14 -13.891153 1 C s 109 -10.287380 4 C s 134 5.156658 5 C s 226 -5.035854 13 H s 216 -4.758887 12 H s 236 -4.762155 14 H s 45 -3.609197 2 C py 227 -3.398820 13 H s 16 3.320343 1 C py Vector 66 Occ=0.000000D+00 E= 3.182728D-01 MO Center= -4.5D-01, -1.5D-01, 8.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 22.169891 4 C s 14 -20.096134 1 C s 105 4.665556 4 C s 206 -4.579883 11 H s 196 -4.336988 10 H s 186 -4.307968 9 H s 10 -4.220954 1 C s 166 4.154453 7 H s 44 4.127665 2 C px 176 3.938963 8 H s Vector 67 Occ=0.000000D+00 E= 3.840437D-01 MO Center= -2.4D-01, 1.3D-01, -3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.479967 1 C s 134 -4.767186 5 C s 167 -3.100449 7 H s 166 -2.799524 7 H s 16 -2.317534 1 C py 227 2.267173 13 H s 17 2.112627 1 C pz 6 -2.081932 1 C s 226 2.021112 13 H s 140 1.859510 5 C py Vector 68 Occ=0.000000D+00 E= 3.841120D-01 MO Center= 3.8D-01, 1.9D-01, 8.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.480377 4 C s 134 -4.747663 5 C s 207 -3.098698 11 H s 206 -2.788069 11 H s 111 -2.301095 4 C py 227 2.269866 13 H s 112 2.211380 4 C pz 101 -2.082039 4 C s 226 2.033428 13 H s 140 1.950143 5 C py Vector 69 Occ=0.000000D+00 E= 3.905420D-01 MO Center= -2.3D-01, -5.1D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 62.038876 2 C s 80 -25.265154 3 Cl s 82 5.295190 3 Cl py 83 -4.323221 3 Cl pz 45 4.098254 2 C py 226 -3.511119 13 H s 166 -3.483233 7 H s 206 -3.495281 11 H s 216 -3.450611 12 H s 236 -3.451921 14 H s Vector 70 Occ=0.000000D+00 E= 4.066861D-01 MO Center= 2.7D-01, 5.8D-01, -4.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 14.645932 3 Cl s 43 14.201445 2 C s 14 -12.011946 1 C s 109 -11.945361 4 C s 138 -11.804802 5 C s 45 -9.697527 2 C py 46 7.978126 2 C pz 39 -7.828637 2 C s 44 -4.492603 2 C px 64 4.061258 3 Cl s Vector 71 Occ=0.000000D+00 E= 4.079139D-01 MO Center= -3.0D-01, -1.2D-01, 6.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 10.476263 5 C s 134 8.072292 5 C s 14 -6.112832 1 C s 10 -4.905987 1 C s 109 -3.897454 4 C s 45 3.837152 2 C py 105 -3.179130 4 C s 44 -3.147811 2 C px 46 2.674786 2 C pz 196 2.585845 10 H s Vector 72 Occ=0.000000D+00 E= 4.079810D-01 MO Center= -8.0D-02, -7.1D-01, 4.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 9.602491 4 C s 14 -8.283228 1 C s 105 7.495763 4 C s 10 -6.482445 1 C s 44 -4.223818 2 C px 46 -3.583696 2 C pz 236 2.457574 14 H s 156 2.337940 6 H s 216 -2.173973 12 H s 101 -2.056644 4 C s Vector 73 Occ=0.000000D+00 E= 4.395073D-01 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 36.411887 2 C s 80 -15.097659 3 Cl s 39 -11.279335 2 C s 14 -3.955417 1 C s 109 -3.938138 4 C s 138 -3.953379 5 C s 45 3.614795 2 C py 64 -3.386097 3 Cl s 10 3.269594 1 C s 105 3.274242 4 C s Vector 74 Occ=0.000000D+00 E= 4.499982D-01 MO Center= 1.9D-01, 6.4D-01, -7.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.167026 1 C s 138 -3.697433 5 C s 10 -3.318155 1 C s 134 2.909718 5 C s 40 -2.797025 2 C px 41 1.596024 2 C py 77 1.558903 3 Cl px 177 -1.474394 8 H s 157 -1.449539 6 H s 11 -1.368549 1 C px Vector 75 Occ=0.000000D+00 E= 4.500493D-01 MO Center= 4.5D-01, 7.6D-01, -4.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.572776 4 C s 105 -3.577436 4 C s 138 -2.672446 5 C s 42 2.576329 2 C pz 134 2.149280 5 C s 14 -1.837230 1 C s 187 -1.586810 9 H s 197 -1.593344 10 H s 41 1.535603 2 C py 10 1.481247 1 C s Vector 76 Occ=0.000000D+00 E= 4.675572D-01 MO Center= -5.0D-02, -1.1D-01, 8.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 41.244577 2 C s 109 -10.796116 4 C s 14 -10.692206 1 C s 39 10.439593 2 C s 138 -10.343387 5 C s 80 -8.854468 3 Cl s 10 -8.515592 1 C s 105 -8.536010 4 C s 134 -8.480841 5 C s 6 2.640936 1 C s Vector 77 Occ=0.000000D+00 E= 4.727983D-01 MO Center= 2.6D-02, 2.8D-01, -6.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 29.495570 5 C s 14 -15.542845 1 C s 109 -13.589182 4 C s 45 9.956247 2 C py 46 7.989321 2 C pz 44 -7.394763 2 C px 140 4.650983 5 C py 134 3.245301 5 C s 15 -2.736441 1 C px 112 2.292647 4 C pz Vector 78 Occ=0.000000D+00 E= 4.730341D-01 MO Center= 1.4D-01, 8.7D-02, -2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -26.034235 4 C s 14 24.968328 1 C s 44 11.793801 2 C px 46 8.729181 2 C pz 15 4.398478 1 C px 112 4.299442 4 C pz 105 -2.787963 4 C s 10 2.704088 1 C s 156 -1.939852 6 H s 186 1.928013 9 H s Vector 79 Occ=0.000000D+00 E= 5.130047D-01 MO Center= -5.9D-02, -9.6D-02, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 9.942447 5 C s 14 -5.683672 1 C s 109 -4.239675 4 C s 45 3.664450 2 C py 141 3.407557 5 C pz 44 -2.953604 2 C px 139 -2.901090 5 C px 157 -2.912513 6 H s 46 2.833960 2 C pz 187 -2.813403 9 H s Vector 80 Occ=0.000000D+00 E= 5.130483D-01 MO Center= -4.3D-02, -1.2D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -9.107522 4 C s 14 8.285358 1 C s 44 4.301622 2 C px 46 3.407901 2 C pz 110 3.423835 4 C px 15 3.336041 1 C px 177 2.858261 8 H s 17 2.723894 1 C pz 197 -2.705866 10 H s 112 2.374596 4 C pz Vector 81 Occ=0.000000D+00 E= 5.235384D-01 MO Center= -3.3D-01, -7.2D-01, 5.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.630148 2 C s 10 -9.186647 1 C s 105 -9.179783 4 C s 134 -9.177653 5 C s 64 -5.837088 3 Cl s 39 4.967697 2 C s 80 4.736757 3 Cl s 138 -4.706987 5 C s 14 -4.672397 1 C s 109 -4.651749 4 C s Vector 82 Occ=0.000000D+00 E= 5.294375D-01 MO Center= -3.6D-01, -7.9D-01, 6.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 3.952664 4 C px 139 -3.963300 5 C px 17 3.752323 1 C pz 16 3.063234 1 C py 141 -2.767236 5 C pz 157 -2.703534 6 H s 217 -2.712699 12 H s 237 2.712638 14 H s 177 2.698881 8 H s 187 2.706266 9 H s Vector 83 Occ=0.000000D+00 E= 5.601663D-01 MO Center= -1.7D-01, -6.0D-01, 5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 15.889955 5 C s 14 -11.389570 1 C s 44 -4.661377 2 C px 45 4.517466 2 C py 109 -4.525941 4 C s 46 2.926271 2 C pz 134 -2.852725 5 C s 156 -2.476971 6 H s 186 -2.260714 9 H s 226 -2.265024 13 H s Vector 84 Occ=0.000000D+00 E= 5.602164D-01 MO Center= -1.9D-01, -1.6D-01, 5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 15.750501 4 C s 14 -11.735012 1 C s 46 -4.918690 2 C pz 44 -4.813632 2 C px 138 -3.975562 5 C s 105 -2.817860 4 C s 176 -2.462338 8 H s 206 -2.244311 11 H s 216 -2.227591 12 H s 10 2.122556 1 C s Vector 85 Occ=0.000000D+00 E= 5.652402D-01 MO Center= -6.2D-01, -1.2D+00, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -6.426118 5 C s 14 6.061637 1 C s 227 4.461649 13 H s 167 -4.118659 7 H s 44 2.540161 2 C px 141 -2.287272 5 C pz 13 -2.046573 1 C pz 137 1.979023 5 C pz 217 -1.886717 12 H s 177 1.861667 8 H s Vector 86 Occ=0.000000D+00 E= 5.652589D-01 MO Center= -2.6D-01, -7.2D-01, 1.2D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.252847 4 C s 207 -4.957021 11 H s 14 -4.149354 1 C s 138 -3.124108 5 C s 167 2.786080 7 H s 111 -2.515825 4 C py 46 -2.461522 2 C pz 107 2.252869 4 C py 227 2.171649 13 H s 12 -1.891911 1 C py Vector 87 Occ=0.000000D+00 E= 5.665226D-01 MO Center= -2.5D-01, -5.5D-01, 4.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.174209 6 H s 177 -3.167111 8 H s 187 -3.176065 9 H s 197 3.163418 10 H s 217 3.173631 12 H s 237 -3.166922 14 H s 106 2.302400 4 C px 135 -2.286802 5 C px 13 2.185858 1 C pz 139 1.911377 5 C px Vector 88 Occ=0.000000D+00 E= 5.766457D-01 MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.449942 2 C s 39 15.089909 2 C s 138 -9.657707 5 C s 14 -9.606338 1 C s 109 -9.563192 4 C s 10 -7.374816 1 C s 105 -7.400824 4 C s 134 -7.368102 5 C s 136 -3.348659 5 C py 108 3.194470 4 C pz Vector 89 Occ=0.000000D+00 E= 5.881670D-01 MO Center= -5.0D-01, -5.2D-01, 4.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.525706 1 C s 138 -8.621507 5 C s 10 5.911186 1 C s 134 -4.879902 5 C s 44 4.225135 2 C px 15 3.967971 1 C px 166 -3.026003 7 H s 226 2.497126 13 H s 40 -2.483968 2 C px 6 -2.332288 1 C s Vector 90 Occ=0.000000D+00 E= 5.882035D-01 MO Center= 1.3D-01, -3.2D-01, 6.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 11.058186 4 C s 138 -7.121663 5 C s 105 6.205462 4 C s 14 -4.009279 1 C s 134 -4.028013 5 C s 46 -3.828368 2 C pz 112 -3.326686 4 C pz 206 -3.188317 11 H s 101 -2.452195 4 C s 45 -2.384943 2 C py Vector 91 Occ=0.000000D+00 E= 6.005103D-01 MO Center= -3.1D-01, -6.8D-01, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.833237 2 C s 80 -18.975624 3 Cl s 39 8.524485 2 C s 45 6.295678 2 C py 46 -5.097107 2 C pz 82 3.476437 3 Cl py 44 2.882649 2 C px 83 -2.834683 3 Cl pz 137 -2.201032 5 C pz 14 -2.116959 1 C s Vector 92 Occ=0.000000D+00 E= 6.028083D-01 MO Center= -9.4D-02, -1.6D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 2.957843 2 C px 45 -2.453517 2 C py 134 2.404790 5 C s 156 2.267144 6 H s 186 2.199759 9 H s 140 -1.995915 5 C py 10 -1.967006 1 C s 236 -1.896308 14 H s 177 1.828669 8 H s 15 1.779426 1 C px Vector 93 Occ=0.000000D+00 E= 6.028395D-01 MO Center= -1.8D-01, -4.5D-01, 4.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 3.014720 2 C pz 105 2.534243 4 C s 44 2.449500 2 C px 176 2.375828 8 H s 216 2.345815 12 H s 112 2.188522 4 C pz 157 1.762886 6 H s 187 -1.673941 9 H s 10 -1.637285 1 C s 196 -1.591378 10 H s Vector 94 Occ=0.000000D+00 E= 6.493992D-01 MO Center= -1.0D-01, -8.2D-01, -3.3D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 21.192996 5 C s 134 14.516124 5 C s 14 -13.411843 1 C s 10 -9.190104 1 C s 109 -7.730275 4 C s 226 -5.625102 13 H s 105 -5.320107 4 C s 216 -4.961059 12 H s 236 -4.670576 14 H s 176 3.784868 8 H s Vector 95 Occ=0.000000D+00 E= 6.494771D-01 MO Center= -3.2D-01, -1.0D-01, 7.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 20.062730 4 C s 14 -16.798944 1 C s 105 13.702269 4 C s 10 -11.457808 1 C s 206 -5.306688 11 H s 186 -4.886527 9 H s 166 4.454787 7 H s 156 4.399620 6 H s 196 -4.199909 10 H s 101 -3.477491 4 C s Vector 96 Occ=0.000000D+00 E= 6.525533D-01 MO Center= 3.7D-02, 7.7D-02, -6.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 38.848892 2 C s 64 -10.947949 3 Cl s 14 -9.625911 1 C s 138 -9.624210 5 C s 109 -9.556036 4 C s 39 6.681173 2 C s 45 -4.914993 2 C py 46 3.992107 2 C pz 63 3.864323 3 Cl s 206 -3.484686 11 H s Vector 97 Occ=0.000000D+00 E= 6.798795D-01 MO Center= -1.1D-01, -2.4D-01, 2.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 65.616944 2 C s 39 -33.838395 2 C s 14 -17.581601 1 C s 109 -17.658438 4 C s 138 -17.649552 5 C s 80 -14.313239 3 Cl s 35 9.460167 2 C s 10 6.421217 1 C s 105 6.394671 4 C s 134 6.410293 5 C s Vector 98 Occ=0.000000D+00 E= 7.204298D-01 MO Center= -1.7D-01, -6.0D-01, 5.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.275689 4 C s 107 -2.088194 4 C py 134 -1.855525 5 C s 137 -1.841586 5 C pz 46 -1.434429 2 C pz 207 1.210817 11 H s 45 -1.079360 2 C py 205 -1.077754 11 H s 106 -1.017955 4 C px 227 -0.990852 13 H s Vector 99 Occ=0.000000D+00 E= 7.204367D-01 MO Center= -3.8D-01, -6.0D-01, 4.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.390005 1 C s 12 -1.883926 1 C py 44 1.668327 2 C px 134 -1.545158 5 C s 135 1.401914 5 C px 13 1.338079 1 C pz 167 1.266049 7 H s 165 -1.130787 7 H s 106 1.125101 4 C px 137 -0.873638 5 C pz Vector 100 Occ=0.000000D+00 E= 7.215087D-01 MO Center= -1.1D-01, -2.5D-01, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.262081 2 C s 80 -22.438787 3 Cl s 39 7.887426 2 C s 45 5.312378 2 C py 14 5.032831 1 C s 109 5.028364 4 C s 138 5.047054 5 C s 156 -4.598089 6 H s 176 -4.599767 8 H s 186 -4.602970 9 H s Vector 101 Occ=0.000000D+00 E= 7.906253D-01 MO Center= -5.1D-01, -3.4D-01, 1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.457383 1 C s 10 -13.734997 1 C s 138 -9.063559 5 C s 134 8.062945 5 C s 109 -6.401254 4 C s 105 5.681272 4 C s 40 -5.401831 2 C px 11 -4.210724 1 C px 15 4.026923 1 C px 6 3.798488 1 C s Vector 102 Occ=0.000000D+00 E= 7.906811D-01 MO Center= 1.5D-01, -4.3D-01, 4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 14.136951 4 C s 105 -12.586822 4 C s 138 -12.592500 5 C s 134 11.214092 5 C s 42 4.561910 2 C pz 108 3.646068 4 C pz 41 3.472942 2 C py 101 3.480821 4 C s 112 -3.285078 4 C pz 46 -3.085566 2 C pz Vector 103 Occ=0.000000D+00 E= 8.005481D-01 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.646138 4 C px 135 -1.647223 5 C px 13 1.565150 1 C pz 12 1.276716 1 C py 137 -1.155123 5 C pz 107 -1.091492 4 C py 195 -0.873674 10 H s 235 0.874030 14 H s 155 -0.868185 6 H s 175 0.868571 8 H s Vector 104 Occ=0.000000D+00 E= 8.395695D-01 MO Center= 2.7D-01, 5.9D-01, -4.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 9.764678 3 Cl s 39 -5.653170 2 C s 43 4.013045 2 C s 63 -3.818204 3 Cl s 90 -2.203980 3 Cl dxx 78 -2.015871 3 Cl py 95 -1.932340 3 Cl dzz 45 -1.850906 2 C py 93 -1.733095 3 Cl dyy 35 1.686146 2 C s Vector 105 Occ=0.000000D+00 E= 8.682972D-01 MO Center= -4.2D-01, -2.3D-01, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.853850 5 C s 105 -1.722117 4 C s 130 -1.596415 5 C s 45 1.172670 2 C py 10 -1.130991 1 C s 46 1.084726 2 C pz 148 -1.005988 5 C dxx 101 0.964276 4 C s 153 -0.965073 5 C dzz 41 -0.740669 2 C py Vector 106 Occ=0.000000D+00 E= 8.683070D-01 MO Center= 1.4D-02, -6.5D-01, 2.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.642708 1 C s 105 -2.299131 4 C s 44 1.490477 2 C px 6 -1.478803 1 C s 101 1.286717 4 C s 40 -0.941057 2 C px 27 -0.852758 1 C dyy 29 -0.853164 1 C dzz 46 0.856594 2 C pz 24 -0.798150 1 C dxx Vector 107 Occ=0.000000D+00 E= 9.454151D-01 MO Center= -2.2D-01, -4.9D-01, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.500057 9 H px 221 -0.500193 12 H px 163 0.491523 6 H pz 243 -0.488525 14 H pz 182 0.478531 8 H py 202 -0.477047 10 H py 211 -0.222657 11 H px 231 0.223114 13 H px 173 -0.210832 7 H pz 172 -0.172348 7 H py Vector 108 Occ=0.000000D+00 E= 1.001382D+00 MO Center= -3.4D-01, -6.2D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.247616 1 C s 105 -4.865312 4 C s 6 -1.636724 1 C s 101 1.517668 4 C s 40 1.247856 2 C px 122 1.202684 4 C dyy 27 -1.173982 1 C dyy 11 0.967221 1 C px 108 0.920420 4 C pz 216 0.913170 12 H s Vector 109 Occ=0.000000D+00 E= 1.001419D+00 MO Center= -2.7D-01, -7.0D-01, 5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 5.841241 5 C s 105 -3.255769 4 C s 10 -2.585867 1 C s 130 -1.821926 5 C s 148 -1.212834 5 C dxx 119 1.177337 4 C dxx 153 -1.105193 5 C dzz 136 1.075207 5 C py 101 1.015379 4 C s 41 1.004144 2 C py Vector 110 Occ=0.000000D+00 E= 1.017893D+00 MO Center= -4.8D-02, -1.0D-01, 8.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 8.110040 3 Cl s 41 -4.364178 2 C py 42 3.564840 2 C pz 43 -3.191372 2 C s 63 -2.475942 3 Cl s 40 -1.981471 2 C px 78 -1.774942 3 Cl py 107 1.650228 4 C py 137 -1.623453 5 C pz 105 -1.574718 4 C s Vector 111 Occ=0.000000D+00 E= 1.025619D+00 MO Center= -2.3D-01, -4.3D-01, 4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 -5.829815 4 C s 40 5.724601 2 C px 10 5.116376 1 C s 42 4.750489 2 C pz 109 -3.855114 4 C s 108 3.423624 4 C pz 14 3.376177 1 C s 11 2.884656 1 C px 135 -1.674400 5 C px 41 1.275248 2 C py Vector 112 Occ=0.000000D+00 E= 1.025640D+00 MO Center= -2.0D-01, -5.1D-01, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.321540 5 C s 41 4.995006 2 C py 40 -4.231829 2 C px 138 4.158817 5 C s 10 -3.785676 1 C s 42 3.758868 2 C pz 136 3.499521 5 C py 105 -2.540582 4 C s 14 -2.489906 1 C s 11 -2.133193 1 C px Vector 113 Occ=0.000000D+00 E= 1.064963D+00 MO Center= -5.4D-01, -2.8D-01, 3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 7.381515 5 C s 109 -6.364552 4 C s 46 4.533332 2 C pz 45 4.033342 2 C py 134 3.235053 5 C s 105 -2.790045 4 C s 107 1.938581 4 C py 137 1.899866 5 C pz 130 -1.881487 5 C s 13 1.691799 1 C pz Vector 114 Occ=0.000000D+00 E= 1.064981D+00 MO Center= 1.4D-01, -5.8D-01, 3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.942523 1 C s 44 5.717622 2 C px 109 -4.864995 4 C s 10 3.476586 1 C s 138 -3.081645 5 C s 135 2.186089 5 C px 106 2.169422 4 C px 105 -2.126224 4 C s 6 -2.022398 1 C s 40 -1.909430 2 C px Vector 115 Occ=0.000000D+00 E= 1.111513D+00 MO Center= -3.6D-01, -8.0D-01, 6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 -2.817437 5 C px 106 2.794677 4 C px 13 2.676937 1 C pz 12 2.153684 1 C py 157 2.110054 6 H s 177 -2.115634 8 H s 187 -2.116382 9 H s 197 2.110528 10 H s 217 2.111161 12 H s 237 -2.116298 14 H s Vector 116 Occ=0.000000D+00 E= 1.112223D+00 MO Center= -1.8D-01, -4.0D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.926867 2 C s 10 -3.885465 1 C s 105 -3.888348 4 C s 134 -3.889443 5 C s 41 2.969240 2 C py 43 -2.786892 2 C s 35 -2.576883 2 C s 42 -2.421809 2 C pz 80 2.258320 3 Cl s 64 -1.726902 3 Cl s Vector 117 Occ=0.000000D+00 E= 1.134331D+00 MO Center= -3.3D-01, -7.2D-01, 5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.297254 2 C s 45 -6.183598 2 C py 10 -6.067610 1 C s 39 6.084965 2 C s 105 -6.072792 4 C s 134 -6.074601 5 C s 14 -5.730156 1 C s 109 -5.718851 4 C s 138 -5.740251 5 C s 80 5.566881 3 Cl s Vector 118 Occ=0.000000D+00 E= 1.190600D+00 MO Center= -1.9D-01, -5.7D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 11.276178 5 C s 10 -7.524616 1 C s 138 6.093792 5 C s 130 -4.235672 5 C s 14 -4.068012 1 C s 105 -3.760644 4 C s 45 3.287471 2 C py 44 -3.141243 2 C px 153 -2.854444 5 C dzz 6 2.826648 1 C s Vector 119 Occ=0.000000D+00 E= 1.190645D+00 MO Center= -2.3D-01, -3.5D-01, 5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 10.843443 4 C s 10 -8.685241 1 C s 109 5.870436 4 C s 14 -4.699215 1 C s 101 -4.071867 4 C s 44 -3.623176 2 C px 46 -3.388993 2 C pz 6 3.261357 1 C s 122 -2.973905 4 C dyy 27 2.732838 1 C dyy Vector 120 Occ=0.000000D+00 E= 1.200179D+00 MO Center= -5.1D-01, -7.5D-01, -3.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 2.307842 5 C pz 12 2.179912 1 C py 165 2.065540 7 H s 225 -2.052695 13 H s 13 -2.032011 1 C pz 14 1.997371 1 C s 138 -1.981475 5 C s 167 -1.951750 7 H s 227 1.939640 13 H s 141 -1.551913 5 C pz Vector 121 Occ=0.000000D+00 E= 1.200219D+00 MO Center= 4.7D-02, -2.7D-01, 8.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 2.816258 4 C py 205 2.377259 11 H s 109 2.321412 4 C s 207 -2.244572 11 H s 111 -1.819281 4 C py 105 1.689207 4 C s 106 1.582446 4 C px 12 -1.525431 1 C py 225 -1.200218 13 H s 165 -1.176713 7 H s Vector 122 Occ=0.000000D+00 E= 1.244896D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -2.177736 5 C s 106 2.054380 4 C px 138 1.964490 5 C s 10 1.720887 1 C s 130 1.725779 5 C s 14 -1.597717 1 C s 40 -1.587179 2 C px 107 -1.544767 4 C py 12 -1.523720 1 C py 151 1.521250 5 C dyy Vector 123 Occ=0.000000D+00 E= 1.244934D+00 MO Center= -3.1D-01, -6.8D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.252089 4 C s 109 -2.061196 4 C s 135 -1.898714 5 C px 13 -1.865415 1 C pz 101 -1.791105 4 C s 137 -1.676510 5 C pz 124 -1.660636 4 C dzz 42 1.611238 2 C pz 10 -1.505444 1 C s 40 1.372053 2 C px Vector 124 Occ=0.000000D+00 E= 1.254428D+00 MO Center= -1.7D-01, -3.7D-01, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.628517 2 C s 39 8.370847 2 C s 64 -8.075445 3 Cl s 80 -6.701739 3 Cl s 10 -5.872755 1 C s 105 -5.868320 4 C s 134 -5.865540 5 C s 14 -5.459585 1 C s 109 -5.452358 4 C s 138 -5.473573 5 C s Vector 125 Occ=0.000000D+00 E= 1.280343D+00 MO Center= -3.0D-01, -4.8D-01, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 -7.425475 4 C s 10 6.909477 1 C s 40 3.935144 2 C px 11 3.051604 1 C px 42 3.037260 2 C pz 108 2.916623 4 C pz 44 -2.118997 2 C px 46 -1.632329 2 C pz 27 -1.458358 1 C dyy 149 -1.429320 5 C dxy Vector 126 Occ=0.000000D+00 E= 1.280373D+00 MO Center= -2.1D-01, -6.5D-01, 3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.272552 5 C s 10 -4.628885 1 C s 105 -3.670264 4 C s 41 3.355681 2 C py 136 3.038631 5 C py 40 -2.634641 2 C px 42 2.644961 2 C pz 11 -2.042719 1 C px 45 -1.804941 2 C py 121 -1.699453 4 C dxz Vector 127 Occ=0.000000D+00 E= 1.288048D+00 MO Center= -2.8D-01, -6.3D-01, 5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 43.055656 2 C s 80 -12.224592 3 Cl s 14 -9.196884 1 C s 109 -9.194213 4 C s 138 -9.207710 5 C s 105 -8.614846 4 C s 10 -8.571760 1 C s 134 -8.604768 5 C s 39 8.371215 2 C s 11 -2.906333 1 C px Vector 128 Occ=0.000000D+00 E= 1.317368D+00 MO Center= -3.5D-01, -7.7D-01, 6.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.160796 2 C s 14 -8.594632 1 C s 109 -8.592117 4 C s 138 -8.595124 5 C s 35 3.485218 2 C s 136 -2.681896 5 C py 108 2.662591 4 C pz 11 -2.557895 1 C px 53 2.234605 2 C dxx 58 2.022547 2 C dzz Vector 129 Occ=0.000000D+00 E= 1.332027D+00 MO Center= -1.8D-01, -3.8D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -1.975258 6 H s 176 1.975007 8 H s 186 1.980583 9 H s 196 -1.971723 10 H s 216 -1.979534 12 H s 236 1.970397 14 H s 106 1.904827 4 C px 135 -1.902871 5 C px 13 1.810851 1 C pz 12 1.476494 1 C py Vector 130 Occ=0.000000D+00 E= 1.335925D+00 MO Center= -5.7D-01, -6.6D-01, -5.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.640054 1 C s 10 2.615350 1 C s 138 -2.353452 5 C s 134 -2.330435 5 C s 166 -1.827704 7 H s 28 1.638613 1 C dyz 226 1.628911 13 H s 12 -1.572330 1 C py 40 1.489938 2 C px 150 -1.301115 5 C dxz Vector 131 Occ=0.000000D+00 E= 1.335979D+00 MO Center= 1.3D-01, -3.2D-01, 8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.893924 4 C s 105 2.856567 4 C s 206 -1.997167 11 H s 107 -1.790768 4 C py 138 -1.688131 5 C s 134 -1.668268 5 C s 120 -1.479849 4 C dxy 42 -1.374770 2 C pz 137 -1.222673 5 C pz 14 -1.195760 1 C s Vector 132 Occ=0.000000D+00 E= 1.352269D+00 MO Center= -2.7D-01, -6.2D-01, 4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 12.600501 5 C s 14 -8.624386 1 C s 134 7.335022 5 C s 10 -5.023085 1 C s 109 -3.961015 4 C s 45 2.909975 2 C py 130 -2.896154 5 C s 44 -2.862041 2 C px 226 -2.699573 13 H s 105 -2.310380 4 C s Vector 133 Occ=0.000000D+00 E= 1.352310D+00 MO Center= -2.7D-01, -5.7D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.266398 4 C s 14 -9.577620 1 C s 105 7.139386 4 C s 10 -5.577344 1 C s 44 -3.174247 2 C px 46 -3.062674 2 C pz 101 -2.819100 4 C s 138 -2.689409 5 C s 206 -2.627994 11 H s 11 -2.472360 1 C px Vector 134 Occ=0.000000D+00 E= 1.443858D+00 MO Center= -3.4D-01, -7.4D-01, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.767266 5 C dxy 121 1.643149 4 C dxz 106 1.306816 4 C px 135 -1.294361 5 C px 13 1.241382 1 C pz 26 -1.194350 1 C dxz 152 1.148419 5 C dyz 12 1.018555 1 C py 25 -0.976973 1 C dxy 137 -0.906091 5 C pz Vector 135 Occ=0.000000D+00 E= 1.449607D+00 MO Center= -4.9D-01, -4.0D-01, 7.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.148343 1 C s 109 -3.945229 4 C s 28 2.770150 1 C dyz 165 2.332672 7 H s 44 2.318142 2 C px 120 2.323175 4 C dxy 205 -2.213097 11 H s 12 2.060565 1 C py 107 -2.049371 4 C py 135 2.002111 5 C px Vector 136 Occ=0.000000D+00 E= 1.449635D+00 MO Center= -9.9D-02, -8.8D-01, 3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.658326 5 C s 225 2.619638 13 H s 109 -2.505638 4 C s 150 2.330833 5 C dxz 13 2.281667 1 C pz 106 -2.171442 4 C px 14 -2.140414 1 C s 175 2.017742 8 H s 195 2.024889 10 H s 176 1.904769 8 H s Vector 137 Occ=0.000000D+00 E= 1.463869D+00 MO Center= -1.0D-01, -3.6D-01, 2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.041574 1 C s 105 -6.964500 4 C s 6 -4.946034 1 C s 101 4.281465 4 C s 27 -3.888938 1 C dyy 40 -3.786370 2 C px 122 3.740389 4 C dyy 24 -3.581470 1 C dxx 29 -3.185965 1 C dzz 124 3.132136 4 C dzz Vector 138 Occ=0.000000D+00 E= 1.463887D+00 MO Center= -1.9D-01, -2.8D-01, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.669861 5 C s 130 -5.332298 5 C s 105 -5.271487 4 C s 153 -3.986024 5 C dzz 148 -3.801282 5 C dxx 151 -3.698165 5 C dyy 10 -3.397361 1 C s 101 3.240828 4 C s 119 3.031148 4 C dxx 41 -2.977306 2 C py Vector 139 Occ=0.000000D+00 E= 1.524449D+00 MO Center= -3.5D-01, -7.6D-01, 6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -3.408912 3 Cl s 39 3.142021 2 C s 165 2.903928 7 H s 205 2.902983 11 H s 225 2.904869 13 H s 151 -2.271548 5 C dyy 6 -1.963348 1 C s 101 -1.964753 4 C s 130 -1.962358 5 C s 124 -1.952249 4 C dzz Vector 140 Occ=0.000000D+00 E= 1.541865D+00 MO Center= -3.2D-01, -7.1D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.709784 2 C s 10 4.991231 1 C s 105 4.996179 4 C s 134 4.991923 5 C s 6 -3.959865 1 C s 101 -3.961871 4 C s 130 -3.961255 5 C s 153 -3.068180 5 C dzz 122 -2.954505 4 C dyy 24 -2.818853 1 C dxx Vector 141 Occ=0.000000D+00 E= 1.570543D+00 MO Center= 1.2D-02, -7.6D-01, 3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.894711 5 C s 109 -4.889658 4 C s 136 -3.068048 5 C py 152 -2.846463 5 C dyz 225 -2.787960 13 H s 123 2.522661 4 C dyz 226 -2.330363 13 H s 140 2.089176 5 C py 108 -2.014497 4 C pz 14 -2.001118 1 C s Vector 142 Occ=0.000000D+00 E= 1.570556D+00 MO Center= -5.3D-01, -3.7D-01, 5.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.813088 1 C s 109 -5.135293 4 C s 165 -2.752979 7 H s 15 2.534795 1 C px 25 2.544766 1 C dxy 11 -2.461391 1 C px 26 -2.368747 1 C dxz 166 -2.299629 7 H s 108 -2.195668 4 C pz 40 -2.092381 2 C px Vector 143 Occ=0.000000D+00 E= 1.580799D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.084199 6 H s 175 -2.081102 8 H s 185 -2.084873 9 H s 195 2.080936 10 H s 215 2.080385 12 H s 235 -2.079605 14 H s 26 1.455501 1 C dxz 119 -1.328245 4 C dxx 148 1.325615 5 C dxx 153 -1.263992 5 C dzz Vector 144 Occ=0.000000D+00 E= 1.600624D+00 MO Center= -8.3D-01, -5.8D-01, 2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.574906 1 C s 10 5.346541 1 C s 138 -4.468780 5 C s 134 -3.259851 5 C s 11 -2.590532 1 C px 176 -2.572768 8 H s 109 -2.474186 4 C s 166 -2.435798 7 H s 156 -2.394974 6 H s 15 2.124382 1 C px Vector 145 Occ=0.000000D+00 E= 1.600653D+00 MO Center= 2.4D-01, -6.1D-01, 7.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.315331 4 C s 138 -5.277725 5 C s 105 5.041509 4 C s 134 -3.997578 5 C s 196 -2.517057 10 H s 206 -2.298594 11 H s 54 2.283775 2 C dxy 55 2.186094 2 C dxz 236 2.170509 14 H s 186 -2.157015 9 H s Vector 146 Occ=0.000000D+00 E= 1.601443D+00 MO Center= -1.2D-01, -3.6D-01, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 35.866217 2 C s 39 -12.723525 2 C s 80 -10.393775 3 Cl s 35 5.132859 2 C s 134 5.081063 5 C s 105 4.904200 4 C s 10 4.803929 1 C s 14 -4.761782 1 C s 109 -4.646013 4 C s 53 4.561870 2 C dxx Vector 147 Occ=0.000000D+00 E= 1.672645D+00 MO Center= -2.4D-01, -5.0D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.868849 5 C s 14 -6.051187 1 C s 134 4.830924 5 C s 10 -4.203282 1 C s 130 2.962592 5 C s 40 -2.913390 2 C px 55 2.705921 2 C dxz 6 -2.616134 1 C s 121 2.426570 4 C dxz 225 -2.318407 13 H s Vector 148 Occ=0.000000D+00 E= 1.672706D+00 MO Center= -2.3D-01, -5.2D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.533890 4 C s 105 5.223082 4 C s 14 -4.457022 1 C s 101 3.255666 4 C s 10 -3.151536 1 C s 42 -2.894439 2 C pz 138 -2.872599 5 C s 54 -2.800562 2 C dxy 205 -2.504289 11 H s 149 -2.439959 5 C dxy Vector 149 Occ=0.000000D+00 E= 1.674676D+00 MO Center= -1.7D-01, -3.7D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.465283 2 C s 138 5.144816 5 C s 14 5.052269 1 C s 109 4.935184 4 C s 43 -4.201951 2 C s 80 -4.096896 3 Cl s 53 -3.436022 2 C dxx 64 -3.287104 3 Cl s 35 -3.243619 2 C s 58 -2.678748 2 C dzz Vector 150 Occ=0.000000D+00 E= 1.714257D+00 MO Center= -1.9D-01, -4.2D-01, 3.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 30.530654 2 C s 35 -7.364458 2 C s 56 -5.825252 2 C dyy 58 -5.319965 2 C dzz 10 -4.827362 1 C s 105 -4.840026 4 C s 134 -4.786805 5 C s 53 -4.639925 2 C dxx 109 3.147580 4 C s 14 3.113421 1 C s Vector 151 Occ=0.000000D+00 E= 1.719465D+00 MO Center= -3.2D-01, -3.7D-01, 9.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.626522 4 C s 105 -7.613622 4 C s 14 -6.466848 1 C s 10 5.700872 1 C s 101 4.550315 4 C s 119 4.145125 4 C dxx 29 -3.608443 1 C dzz 6 -3.402498 1 C s 122 3.254548 4 C dyy 175 2.887516 8 H s Vector 152 Occ=0.000000D+00 E= 1.719505D+00 MO Center= -2.9D-01, -9.8D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 8.719356 5 C s 134 -7.704623 5 C s 14 -6.230102 1 C s 10 5.498938 1 C s 130 4.598098 5 C s 148 4.150197 5 C dxx 27 -3.383910 1 C dyy 6 -3.287567 1 C s 153 3.290433 5 C dzz 155 2.868007 6 H s Vector 153 Occ=0.000000D+00 E= 1.816838D+00 MO Center= 4.7D-01, 1.0D+00, -8.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 17.279709 3 Cl s 39 -11.545922 2 C s 80 -8.339583 3 Cl s 93 -5.465503 3 Cl dyy 95 -5.389518 3 Cl dzz 90 -5.285609 3 Cl dxx 43 -4.130260 2 C s 14 3.507420 1 C s 109 3.502343 4 C s 138 3.511573 5 C s Vector 154 Occ=0.000000D+00 E= 2.333486D+00 MO Center= 4.0D-01, 9.6D-01, -8.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.498861 1 C s 138 -2.845359 5 C s 74 1.906769 3 Cl px 71 -1.662850 3 Cl px 44 1.585719 2 C px 77 -1.141663 3 Cl px 75 -0.984580 3 Cl py 40 -0.914345 2 C px 72 0.858676 3 Cl py 45 -0.818558 2 C py Vector 155 Occ=0.000000D+00 E= 2.333542D+00 MO Center= 4.9D-01, 9.9D-01, -7.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.662805 4 C s 138 -2.396628 5 C s 76 -1.721205 3 Cl pz 73 1.501028 3 Cl pz 46 -1.431859 2 C pz 14 -1.267689 1 C s 75 -1.089370 3 Cl py 79 1.030598 3 Cl pz 72 0.950008 3 Cl py 45 -0.905078 2 C py Vector 156 Occ=0.000000D+00 E= 2.424903D+00 MO Center= 4.1D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.352955 1 C s 109 -3.366792 4 C s 10 3.324360 1 C s 138 -2.987659 5 C s 44 2.270096 2 C px 105 -1.759646 4 C s 134 -1.564238 5 C s 40 1.222806 2 C px 6 -1.113255 1 C s 11 1.115051 1 C px Vector 157 Occ=0.000000D+00 E= 2.424938D+00 MO Center= 4.1D-01, 9.0D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -5.606382 5 C s 109 5.391904 4 C s 134 -2.935178 5 C s 105 2.821572 4 C s 46 -1.848322 2 C pz 45 -1.542075 2 C py 86 1.209623 3 Cl dxz 42 -0.995835 2 C pz 130 0.983171 5 C s 85 0.971700 3 Cl dxy Vector 158 Occ=0.000000D+00 E= 2.518419D+00 MO Center= 4.3D-01, 9.3D-01, -7.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.765571 2 C s 80 -4.539424 3 Cl s 45 1.982182 2 C py 75 -1.680503 3 Cl py 41 -1.617986 2 C py 46 -1.613194 2 C pz 64 -1.556417 3 Cl s 39 1.495520 2 C s 76 1.370434 3 Cl pz 42 1.326893 2 C pz Vector 159 Occ=0.000000D+00 E= 2.522306D+00 MO Center= 1.9D-01, 5.1D-01, -5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.966272 2 C px 6 1.360722 1 C s 130 -1.366293 5 C s 41 -1.311373 2 C py 155 -1.161541 6 H s 235 1.163201 14 H s 86 1.120382 3 Cl dxz 44 1.054070 2 C px 92 -0.999379 3 Cl dxz 175 -0.946819 8 H s Vector 160 Occ=0.000000D+00 E= 2.522329D+00 MO Center= 3.4D-01, 6.4D-01, -3.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.872113 2 C pz 101 -1.574154 4 C s 185 1.218594 9 H s 195 1.219851 10 H s 40 1.146971 2 C px 85 -1.058710 3 Cl dxy 41 1.008303 2 C py 46 1.004416 2 C pz 124 -0.948451 4 C dzz 91 0.936634 3 Cl dxy Vector 161 Occ=0.000000D+00 E= 2.677922D+00 MO Center= -2.5D-01, -5.6D-01, 1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 235 2.250795 14 H s 155 2.042027 6 H s 205 1.937623 11 H s 215 -1.891272 12 H s 105 1.803087 4 C s 46 1.477293 2 C pz 175 -1.418355 8 H s 109 -1.303269 4 C s 165 -1.229088 7 H s 12 -1.206775 1 C py Vector 162 Occ=0.000000D+00 E= 2.677940D+00 MO Center= -1.6D-01, -3.2D-01, 5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 -2.270639 10 H s 185 2.118434 9 H s 225 -1.827552 13 H s 175 -1.779599 8 H s 134 -1.700429 5 C s 165 1.527465 7 H s 44 -1.474854 2 C px 10 1.420950 1 C s 215 1.265310 12 H s 138 1.232992 5 C s Vector 163 Occ=0.000000D+00 E= 2.739522D+00 MO Center= 1.5D-01, 3.2D-01, -2.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.809221 2 C s 64 -4.767317 3 Cl s 80 -3.063710 3 Cl s 43 2.953482 2 C s 41 1.929199 2 C py 42 -1.573402 2 C pz 94 1.495264 3 Cl dyz 57 -1.433746 2 C dyz 63 1.215495 3 Cl s 75 1.192975 3 Cl py Vector 164 Occ=0.000000D+00 E= 2.795333D+00 MO Center= -2.3D-01, -5.0D-01, 4.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.951138 2 C s 64 -6.488126 3 Cl s 39 -3.880999 2 C s 14 -2.966593 1 C s 109 -2.968141 4 C s 138 -2.969976 5 C s 165 1.824034 7 H s 205 1.823000 11 H s 225 1.824307 13 H s 41 1.768046 2 C py Vector 165 Occ=0.000000D+00 E= 2.870034D+00 MO Center= -1.5D-01, -4.4D-01, 6.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.861129 5 C s 14 -3.738195 1 C s 155 -2.129966 6 H s 235 2.035452 14 H s 185 -1.604962 9 H s 134 -1.356586 5 C s 215 1.294848 12 H s 109 -1.128036 4 C s 12 1.086785 1 C py 10 1.043255 1 C s Vector 166 Occ=0.000000D+00 E= 2.870075D+00 MO Center= -1.2D-01, -1.6D-01, 4.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.968668 4 C s 14 -3.462304 1 C s 175 -2.099904 8 H s 195 1.975715 10 H s 215 -1.709661 12 H s 138 -1.505373 5 C s 185 1.424006 9 H s 105 -1.388218 4 C s 13 -1.079462 1 C pz 10 0.966130 1 C s Vector 167 Occ=0.000000D+00 E= 2.905304D+00 MO Center= -2.2D-01, -4.6D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.091978 5 C s 14 -2.786061 1 C s 225 2.110554 13 H s 40 1.912433 2 C px 165 -1.901536 7 H s 134 -1.787135 5 C s 10 1.605568 1 C s 41 -1.441707 2 C py 12 -1.296666 1 C py 137 -1.224529 5 C pz Vector 168 Occ=0.000000D+00 E= 2.905329D+00 MO Center= -9.9D-02, -2.4D-01, 4.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.400235 4 C s 205 2.322266 11 H s 14 -1.978078 1 C s 105 -1.959627 4 C s 42 1.877981 2 C pz 107 1.501064 4 C py 138 -1.399194 5 C s 40 1.369406 2 C px 165 -1.350176 7 H s 207 -1.190886 11 H s Vector 169 Occ=0.000000D+00 E= 2.908692D+00 MO Center= -2.2D-01, -4.8D-01, 3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.168766 6 H s 235 -2.172804 14 H s 175 -2.155051 8 H s 185 -2.161935 9 H s 215 2.162232 12 H s 195 2.150661 10 H s 135 2.074141 5 C px 106 -2.059464 4 C px 13 -1.950382 1 C pz 12 -1.613711 1 C py Vector 170 Occ=0.000000D+00 E= 2.911456D+00 MO Center= -3.2D-01, -7.0D-01, 5.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.620028 2 C s 138 -4.023318 5 C s 14 -3.999095 1 C s 109 -3.998573 4 C s 225 -2.499690 13 H s 165 -2.485174 7 H s 205 -2.483550 11 H s 64 -2.182786 3 Cl s 134 1.692264 5 C s 10 1.680629 1 C s Vector 171 Occ=0.000000D+00 E= 3.133728D+00 MO Center= -2.6D-01, -6.4D-01, 5.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.068406 1 C s 105 -3.755159 4 C s 14 -3.269339 1 C s 165 -3.257272 7 H s 109 2.421119 4 C s 205 2.412629 11 H s 40 2.009517 2 C px 215 1.927673 12 H s 185 1.871358 9 H s 106 1.474119 4 C px Vector 172 Occ=0.000000D+00 E= 3.133750D+00 MO Center= -3.1D-01, -6.0D-01, 5.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 5.094519 5 C s 105 -3.684056 4 C s 138 -3.286298 5 C s 225 -3.272951 13 H s 109 2.377354 4 C s 205 2.368534 11 H s 175 1.934242 8 H s 195 1.882329 10 H s 42 1.527189 2 C pz 41 1.501368 2 C py Vector 173 Occ=0.000000D+00 E= 3.186032D+00 MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.104006 2 C s 64 2.421749 3 Cl s 80 -1.953909 3 Cl s 155 1.648534 6 H s 175 1.654467 8 H s 185 1.646878 9 H s 195 1.654363 10 H s 215 1.646035 12 H s 235 1.647613 14 H s 10 -1.547902 1 C s Vector 174 Occ=0.000000D+00 E= 3.194690D+00 MO Center= -4.7D-01, -3.9D-01, 5.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.313561 9 H s 215 1.182798 12 H s 40 1.167224 2 C px 155 -1.131870 6 H s 123 -1.075599 4 C dyz 10 1.024027 1 C s 14 -0.922460 1 C s 28 0.916923 1 C dyz 25 -0.906042 1 C dxy 165 0.906905 7 H s Vector 175 Occ=0.000000D+00 E= 3.194709D+00 MO Center= -4.2D-02, -7.4D-01, 3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.332211 10 H s 175 1.262038 8 H s 134 1.075495 5 C s 235 -1.008226 14 H s 138 -0.961478 5 C s 225 0.952377 13 H s 41 0.900207 2 C py 42 0.863829 2 C pz 152 0.819622 5 C dyz 26 -0.737146 1 C dxz Vector 176 Occ=0.000000D+00 E= 3.274137D+00 MO Center= -2.6D-01, -5.6D-01, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.043059 6 H s 175 -1.044228 8 H s 185 -1.043919 9 H s 195 1.045213 10 H s 215 1.044278 12 H s 235 -1.043681 14 H s 153 -0.814421 5 C dzz 119 -0.808925 4 C dxx 148 0.808313 5 C dxx 27 -0.768205 1 C dyy Vector 177 Occ=0.000000D+00 E= 3.355363D+00 MO Center= -1.9D-01, -4.1D-01, 3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.817911 2 C s 14 -1.809553 1 C s 109 -1.808834 4 C s 138 -1.810102 5 C s 10 -1.698416 1 C s 105 -1.698813 4 C s 134 -1.699441 5 C s 64 1.613088 3 Cl s 35 1.384173 2 C s 155 1.154791 6 H s Vector 178 Occ=0.000000D+00 E= 3.408115D+00 MO Center= -8.4D-01, -5.2D-01, 3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.315735 1 C s 134 -4.661647 5 C s 40 4.167800 2 C px 11 3.685715 1 C px 105 -3.651648 4 C s 6 -1.853983 1 C s 14 1.807234 1 C s 136 -1.753306 5 C py 27 -1.598216 1 C dyy 29 -1.539830 1 C dzz Vector 179 Occ=0.000000D+00 E= 3.408141D+00 MO Center= 2.7D-01, -7.2D-01, 6.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.492456 4 C s 134 -6.911235 5 C s 42 -3.491187 2 C pz 108 -3.036980 4 C pz 41 -2.713995 2 C py 136 -2.616303 5 C py 101 -1.671287 4 C s 109 1.628359 4 C s 130 1.538731 5 C s 138 -1.499787 5 C s Vector 180 Occ=0.000000D+00 E= 3.438111D+00 MO Center= -3.1D-01, -7.0D-01, 2.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.722769 12 H s 235 2.652614 14 H s 175 -2.355926 8 H s 130 -2.334431 5 C s 155 -2.241801 6 H s 225 2.248365 13 H s 6 1.996188 1 C s 165 -1.922730 7 H s 148 -1.712750 5 C dxx 27 1.545872 1 C dyy Vector 181 Occ=0.000000D+00 E= 3.438160D+00 MO Center= -2.0D-01, -4.3D-01, 6.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.890235 9 H s 195 2.864771 10 H s 101 -2.495754 4 C s 205 2.407009 11 H s 155 -1.850543 6 H s 119 -1.770334 4 C dxx 175 -1.700868 8 H s 6 1.539226 1 C s 165 -1.485139 7 H s 29 1.462185 1 C dzz Vector 182 Occ=0.000000D+00 E= 3.492975D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.776746 6 H s 175 -1.776922 8 H s 185 -1.775483 9 H s 195 1.775765 10 H s 215 1.776483 12 H s 235 -1.776216 14 H s 106 -1.455534 4 C px 135 1.457190 5 C px 13 -1.381951 1 C pz 102 -1.341140 4 C px Vector 183 Occ=0.000000D+00 E= 3.515464D+00 MO Center= -4.5D-01, -4.4D-01, 6.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.802367 1 C s 109 -3.645338 4 C s 165 -2.379199 7 H s 205 2.282127 11 H s 40 -1.703750 2 C px 13 1.649550 1 C pz 44 1.588155 2 C px 9 1.321128 1 C pz 166 -1.288734 7 H s 106 1.244106 4 C px Vector 184 Occ=0.000000D+00 E= 3.515510D+00 MO Center= -1.4D-01, -8.5D-01, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.303012 5 C s 225 -2.690352 13 H s 109 -2.279115 4 C s 14 -2.012517 1 C s 12 1.495465 1 C py 107 1.478671 4 C py 136 -1.477527 5 C py 226 -1.457736 13 H s 132 -1.447624 5 C py 205 1.430069 11 H s Vector 185 Occ=0.000000D+00 E= 3.524292D+00 MO Center= -2.1D-01, -4.5D-01, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.061574 2 C s 43 4.396228 2 C s 10 -2.696262 1 C s 105 -2.700095 4 C s 134 -2.696604 5 C s 14 -2.675588 1 C s 109 -2.679856 4 C s 138 -2.667988 5 C s 41 2.071367 2 C py 42 -1.693986 2 C pz Vector 186 Occ=0.000000D+00 E= 3.553170D+00 MO Center= -2.7D-01, -5.9D-01, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.029050 4 C s 42 -1.639686 2 C pz 40 -1.578205 2 C px 10 -1.488909 1 C s 155 1.243142 6 H s 185 -1.132139 9 H s 205 -1.077493 11 H s 120 1.050814 4 C dxy 101 1.035344 4 C s 235 1.015996 14 H s Vector 187 Occ=0.000000D+00 E= 3.553194D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.025460 5 C s 40 -1.563423 2 C px 10 -1.483716 1 C s 41 1.484836 2 C py 175 1.238814 8 H s 215 -1.129157 12 H s 225 -1.080430 13 H s 150 -1.052904 5 C dxz 130 1.040772 5 C s 195 1.021038 10 H s Vector 188 Occ=0.000000D+00 E= 3.563050D+00 MO Center= -2.6D-01, -5.7D-01, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.585087 2 C s 39 8.028842 2 C s 80 -4.892965 3 Cl s 10 -3.533933 1 C s 105 -3.532255 4 C s 134 -3.541023 5 C s 14 -2.912423 1 C s 109 -2.910261 4 C s 138 -2.916082 5 C s 11 -2.292434 1 C px Vector 189 Occ=0.000000D+00 E= 3.601549D+00 MO Center= -2.5D-01, -5.2D-01, 2.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.150207 4 C s 14 -1.848212 1 C s 205 1.728926 11 H s 46 -1.546879 2 C pz 135 -1.553061 5 C px 101 -1.487234 4 C s 42 1.407343 2 C pz 12 -1.375883 1 C py 8 -1.346549 1 C py 235 1.350277 14 H s Vector 190 Occ=0.000000D+00 E= 3.601568D+00 MO Center= -1.8D-01, -4.0D-01, 4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.883053 5 C s 14 -2.571038 1 C s 225 1.582593 13 H s 44 -1.574343 2 C px 106 -1.520741 4 C px 40 1.431899 2 C px 165 -1.410438 7 H s 133 -1.375981 5 C pz 9 1.355198 1 C pz 130 -1.361539 5 C s Vector 191 Occ=0.000000D+00 E= 3.671792D+00 MO Center= -2.5D-01, -5.4D-01, 4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.655799 2 C s 43 -3.088796 2 C s 35 -2.255849 2 C s 165 -1.852598 7 H s 205 -1.852886 11 H s 225 -1.852741 13 H s 53 -1.787253 2 C dxx 57 -1.634865 2 C dyz 58 -1.328731 2 C dzz 103 -1.250875 4 C py Vector 192 Occ=0.000000D+00 E= 3.694353D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.405229 1 C dxz 25 1.142356 1 C dxy 102 -1.131513 4 C px 131 1.128524 5 C px 9 -1.075568 1 C pz 121 -1.005159 4 C dxz 123 0.973981 4 C dyz 149 -0.947794 5 C dxy 8 -0.870872 1 C py 175 -0.838221 8 H s Vector 193 Occ=0.000000D+00 E= 3.696522D+00 MO Center= -2.7D-01, -5.9D-01, 4.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.853460 2 C s 35 2.797431 2 C s 39 -2.397790 2 C s 53 2.180675 2 C dxx 165 -2.118105 7 H s 205 -2.117156 11 H s 225 -2.120186 13 H s 132 -1.953532 5 C py 57 1.901422 2 C dyz 104 1.832250 4 C pz Vector 194 Occ=0.000000D+00 E= 3.721989D+00 MO Center= -1.7D-01, -4.0D-01, 4.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.792492 9 H s 195 2.801142 10 H s 105 -2.364460 4 C s 123 -2.007750 4 C dyz 175 -1.611663 8 H s 155 -1.497887 6 H s 103 -1.382541 4 C py 119 -1.372439 4 C dxx 10 1.315059 1 C s 26 1.314137 1 C dxz Vector 195 Occ=0.000000D+00 E= 3.722029D+00 MO Center= -2.3D-01, -4.7D-01, 3.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 235 -2.538866 14 H s 215 -2.479032 12 H s 155 2.364913 6 H s 175 2.291926 8 H s 134 2.121226 5 C s 10 -1.968182 1 C s 25 1.618094 1 C dxy 28 -1.419001 1 C dyz 148 1.293077 5 C dxx 152 1.216893 5 C dyz Vector 196 Occ=0.000000D+00 E= 3.737633D+00 MO Center= -2.1D-01, -4.8D-01, 3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 2.432377 11 H s 54 2.227891 2 C dxy 165 -2.198849 7 H s 101 -1.943576 4 C s 175 -1.921901 8 H s 195 1.872933 10 H s 6 1.758915 1 C s 57 1.585467 2 C dyz 105 -1.418634 4 C s 215 -1.310756 12 H s Vector 197 Occ=0.000000D+00 E= 3.737667D+00 MO Center= -2.2D-01, -4.7D-01, 3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -2.672864 13 H s 55 2.646301 2 C dxz 130 2.141050 5 C s 155 1.844574 6 H s 185 1.713768 9 H s 235 -1.617678 14 H s 134 1.563073 5 C s 151 1.542438 5 C dyy 165 1.538059 7 H s 26 1.435995 1 C dxz Vector 198 Occ=0.000000D+00 E= 3.789986D+00 MO Center= -5.2D-01, -6.3D-01, 1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.687279 2 C dxz 101 -1.633258 4 C s 155 -1.573841 6 H s 58 1.535281 2 C dzz 235 -1.470113 14 H s 27 1.350037 1 C dyy 175 1.267098 8 H s 54 1.210662 2 C dxy 148 1.115390 5 C dxx 13 1.024666 1 C pz Vector 199 Occ=0.000000D+00 E= 3.790012D+00 MO Center= 5.7D-02, -3.8D-01, 7.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.676938 2 C dxx 185 -1.581236 9 H s 6 -1.510530 1 C s 195 1.487404 10 H s 130 1.313451 5 C s 153 1.244662 5 C dzz 215 -1.237415 12 H s 56 -1.217028 2 C dyy 57 -1.222333 2 C dyz 106 -1.198300 4 C px Vector 200 Occ=0.000000D+00 E= 3.849883D+00 MO Center= -6.8D-01, -5.8D-01, 6.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.741482 9 H s 155 1.704463 6 H s 134 1.453294 5 C s 215 -1.382983 12 H s 175 -1.300814 8 H s 105 -1.132206 4 C s 9 -1.071658 1 C pz 225 -1.061337 13 H s 8 -1.008991 1 C py 25 0.930274 1 C dxy Vector 201 Occ=0.000000D+00 E= 3.849901D+00 MO Center= -2.6D-02, -9.6D-01, 5.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.781853 10 H s 235 1.756673 14 H s 10 1.492113 1 C s 131 -1.317513 5 C px 175 -1.258973 8 H s 102 -1.237475 4 C px 40 -1.204738 2 C px 215 -1.169059 12 H s 165 -1.089524 7 H s 105 -1.024410 4 C s Vector 202 Occ=0.000000D+00 E= 3.909007D+00 MO Center= -2.8D-01, -6.2D-01, 5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.572932 1 C dxz 149 -0.536143 5 C dxy 121 -0.532875 4 C dxz 25 0.467382 1 C dxy 110 -0.447807 4 C px 139 0.447868 5 C px 17 -0.424959 1 C pz 152 -0.406297 5 C dyz 157 0.401377 6 H s 177 -0.401437 8 H s Vector 203 Occ=0.000000D+00 E= 3.986646D+00 MO Center= -2.9D-01, -6.3D-01, 5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.858057 2 C s 80 3.710478 3 Cl s 45 -2.156595 2 C py 41 -1.924707 2 C py 57 1.801815 2 C dyz 46 1.759174 2 C pz 42 1.569070 2 C pz 35 -1.392486 2 C s 10 -1.355576 1 C s 105 -1.356327 4 C s Vector 204 Occ=0.000000D+00 E= 4.013795D+00 MO Center= -1.7D-01, -3.8D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.805525 4 C px 135 -0.805853 5 C px 26 0.780330 1 C dxz 13 0.763945 1 C pz 25 0.636946 1 C dxy 12 0.624254 1 C py 121 -0.615273 4 C dxz 149 -0.594697 5 C dxy 137 -0.561748 5 C pz 123 0.538381 4 C dyz Vector 205 Occ=0.000000D+00 E= 4.030230D+00 MO Center= -3.6D-01, -3.8D-01, 4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 6.898796 5 C s 109 -5.286000 4 C s 46 2.063215 2 C pz 45 1.962667 2 C py 134 1.855138 5 C s 14 -1.610401 1 C s 105 -1.422020 4 C s 140 1.129564 5 C py 235 -1.006857 14 H s 112 0.988887 4 C pz Vector 206 Occ=0.000000D+00 E= 4.030255D+00 MO Center= -7.1D-02, -5.6D-01, 3.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.038010 1 C s 109 -4.916615 4 C s 44 2.677810 2 C px 138 -2.121075 5 C s 10 1.892473 1 C s 15 1.439403 1 C px 105 -1.321422 4 C s 46 1.102976 2 C pz 7 -1.044766 1 C px 40 1.023712 2 C px Vector 207 Occ=0.000000D+00 E= 4.043402D+00 MO Center= -9.9D-01, -8.5D-01, 3.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.330716 1 C s 134 -0.891107 5 C s 44 0.839242 2 C px 12 -0.762309 1 C py 165 -0.728795 7 H s 171 -0.726119 7 H px 195 0.701531 10 H s 137 -0.693806 5 C pz 235 0.674068 14 H s 13 0.664054 1 C pz Vector 208 Occ=0.000000D+00 E= 4.043424D+00 MO Center= 2.1D-01, -8.5D-01, 1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.279884 4 C s 134 -1.023411 5 C s 107 -0.850596 4 C py 46 -0.724914 2 C pz 205 -0.702257 11 H s 175 0.687819 8 H s 106 -0.666969 4 C px 137 -0.652114 5 C pz 213 0.652555 11 H pz 215 0.637304 12 H s Vector 209 Occ=0.000000D+00 E= 4.109220D+00 MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.775247 2 C s 80 -3.179079 3 Cl s 57 -1.338812 2 C dyz 137 -1.017430 5 C pz 107 0.980046 4 C py 64 0.902348 3 Cl s 12 0.824061 1 C py 51 0.815523 2 C dyz 35 0.801205 2 C s 56 0.789656 2 C dyy Vector 210 Occ=0.000000D+00 E= 4.118004D+00 MO Center= -1.9D-01, -4.9D-01, 5.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -1.937287 5 C s 14 1.871076 1 C s 136 1.446026 5 C py 11 -1.428014 1 C px 134 1.402658 5 C s 10 -1.354882 1 C s 40 -1.024135 2 C px 226 0.839451 13 H s 166 -0.811256 7 H s 44 -0.787278 2 C px Vector 211 Occ=0.000000D+00 E= 4.118016D+00 MO Center= -3.1D-01, -6.2D-01, 3.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.199865 4 C s 108 1.647657 4 C pz 105 -1.592320 4 C s 14 -1.156741 1 C s 138 -1.042081 5 C s 42 0.983401 2 C pz 206 -0.953397 11 H s 11 0.884937 1 C px 101 0.879890 4 C s 10 0.839194 1 C s Vector 212 Occ=0.000000D+00 E= 4.171412D+00 MO Center= -4.9D-01, -1.0D+00, 8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 1.097255 4 C px 135 -1.080346 5 C px 13 1.042912 1 C pz 12 0.843081 1 C py 137 -0.748105 5 C pz 107 -0.709987 4 C py 211 -0.582735 11 H px 231 0.574067 13 H px 173 -0.556456 7 H pz 208 0.503983 11 H px Vector 213 Occ=0.000000D+00 E= 4.173754D+00 MO Center= -2.3D-01, -7.6D-01, 4.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -1.818926 4 C s 14 1.780597 1 C s 44 1.727145 2 C px 105 -1.587580 4 C s 10 1.553362 1 C s 46 1.242458 2 C pz 106 0.979883 4 C px 13 0.865694 1 C pz 135 0.823669 5 C px 54 -0.744461 2 C dxy Vector 214 Occ=0.000000D+00 E= 4.173758D+00 MO Center= -3.6D-01, -5.6D-01, 6.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.072815 5 C s 134 1.813414 5 C s 45 1.441096 2 C py 46 1.188011 2 C pz 14 -1.069268 1 C s 44 -1.038601 2 C px 109 -1.004005 4 C s 55 -0.966444 2 C dxz 10 -0.934863 1 C s 137 0.915478 5 C pz Vector 215 Occ=0.000000D+00 E= 4.189089D+00 MO Center= -2.0D-01, -4.4D-01, 3.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.220672 3 Cl s 45 -1.681030 2 C py 80 1.650044 3 Cl s 46 1.368962 2 C pz 28 0.964768 1 C dyz 57 -0.963708 2 C dyz 90 -0.957295 3 Cl dxx 150 0.921413 5 C dxz 95 -0.908129 3 Cl dzz 120 -0.898605 4 C dxy Vector 216 Occ=0.000000D+00 E= 4.202747D+00 MO Center= -5.2D-01, -7.2D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.075175 1 C s 138 -0.988963 5 C s 137 -0.836437 5 C pz 13 0.776230 1 C pz 12 -0.731602 1 C py 55 -0.648663 2 C dxz 26 -0.643258 1 C dxz 165 -0.621344 7 H s 163 -0.577093 6 H pz 225 0.570117 13 H s Vector 217 Occ=0.000000D+00 E= 4.202793D+00 MO Center= 1.5D-03, -4.2D-01, 7.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.188323 4 C s 107 -0.958689 4 C py 54 -0.724719 2 C dxy 205 -0.688475 11 H s 138 -0.672374 5 C s 202 0.626619 10 H py 199 -0.584730 10 H py 12 0.577362 1 C py 25 -0.578500 1 C dxy 106 -0.574426 4 C px Vector 218 Occ=0.000000D+00 E= 4.319916D+00 MO Center= -9.5D-01, -2.9D-01, 5.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.117331 1 C s 10 3.771124 1 C s 109 -2.733302 4 C s 105 -2.502024 4 C s 40 -1.465600 2 C px 138 -1.387122 5 C s 134 -1.269868 5 C s 7 -1.239629 1 C px 195 1.234428 10 H s 175 -1.186160 8 H s Vector 219 Occ=0.000000D+00 E= 4.319940D+00 MO Center= 3.6D-01, -9.9D-01, 4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.953229 5 C s 134 3.621417 5 C s 109 -3.176824 4 C s 105 -2.910186 4 C s 185 1.273840 9 H s 215 -1.246663 12 H s 42 -1.142416 2 C pz 226 -1.099534 13 H s 41 -1.058146 2 C py 132 -0.910136 5 C py Vector 220 Occ=0.000000D+00 E= 4.398875D+00 MO Center= -3.7D-01, -8.2D-01, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.119817 2 C s 39 6.046050 2 C s 64 -3.778518 3 Cl s 80 -3.151440 3 Cl s 14 -2.658340 1 C s 109 -2.657374 4 C s 138 -2.656690 5 C s 35 -2.048391 2 C s 41 -1.441902 2 C py 42 1.175802 2 C pz Vector 221 Occ=0.000000D+00 E= 4.511728D+00 MO Center= -3.0D-01, -6.5D-01, 5.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 4.007317 3 Cl s 43 -3.615588 2 C s 39 -2.842892 2 C s 14 -2.008522 1 C s 109 -2.009396 4 C s 138 -2.009761 5 C s 156 1.111357 6 H s 176 1.111435 8 H s 186 1.111514 9 H s 196 1.111371 10 H s Vector 222 Occ=0.000000D+00 E= 4.603467D+00 MO Center= 4.4D-01, 9.8D-01, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.071264 3 Cl s 63 6.835672 3 Cl s 43 -4.301865 2 C s 90 -4.295438 3 Cl dxx 93 -4.282759 3 Cl dyy 95 -4.288149 3 Cl dzz 62 -3.734066 3 Cl s 80 -3.696628 3 Cl s 84 -3.187501 3 Cl dxx 87 -3.167146 3 Cl dyy Vector 223 Occ=0.000000D+00 E= 4.761438D+00 MO Center= -4.9D-01, -8.9D-01, -1.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -2.846772 5 C s 14 2.647157 1 C s 130 -1.304729 5 C s 6 1.213193 1 C s 36 1.215464 2 C px 40 1.172302 2 C px 7 1.161834 1 C px 132 -1.064102 5 C py 151 -1.048605 5 C dyy 153 -0.995748 5 C dzz Vector 224 Occ=0.000000D+00 E= 4.761466D+00 MO Center= -4.3D-02, -2.9D-01, 9.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.171655 4 C s 14 -1.759879 1 C s 101 1.453861 4 C s 138 -1.412727 5 C s 104 -1.269411 4 C pz 38 -1.179585 2 C pz 124 1.160407 4 C dzz 42 -1.137773 2 C pz 122 1.010543 4 C dyy 119 0.913828 4 C dxx Vector 225 Occ=0.000000D+00 E= 5.047952D+00 MO Center= -7.9D-01, -2.9D-01, 1.1D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.861587 1 C dyz 103 -0.841932 4 C py 8 0.812296 1 C py 117 -0.812023 4 C dyz 165 0.687069 7 H s 205 -0.666520 11 H s 19 -0.581621 1 C dxy 166 -0.557249 7 H s 206 0.540739 11 H s 169 0.512738 7 H py Vector 226 Occ=0.000000D+00 E= 5.048023D+00 MO Center= 3.5D-02, -1.4D+00, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.819686 5 C pz 225 -0.781652 13 H s 146 -0.751776 5 C dyz 226 0.633770 13 H s 229 -0.636718 13 H py 138 -0.545698 5 C s 131 -0.531092 5 C px 9 -0.510487 1 C pz 144 -0.494707 5 C dxz 145 0.473322 5 C dyy Vector 227 Occ=0.000000D+00 E= 5.056413D+00 MO Center= -2.0D-01, -4.5D-01, 3.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.528563 4 C px 131 -0.528024 5 C px 198 0.517959 10 H px 238 -0.517437 14 H px 9 0.502094 1 C pz 180 0.484053 8 H pz 220 -0.481749 12 H pz 20 -0.460474 1 C dxz 113 0.459936 4 C dxx 142 -0.459494 5 C dxx Vector 228 Occ=0.000000D+00 E= 5.155746D+00 MO Center= -9.6D-01, 2.3D-02, 4.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.381588 5 C s 109 -1.859495 4 C s 55 -1.200625 2 C dxz 9 -1.058774 1 C pz 46 1.024752 2 C pz 175 -1.022154 8 H s 45 0.964777 2 C py 195 -0.947998 10 H s 54 -0.909937 2 C dxy 130 -0.913112 5 C s Vector 229 Occ=0.000000D+00 E= 5.155786D+00 MO Center= 5.8D-01, -8.6D-01, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.448885 1 C s 109 -1.676602 4 C s 44 1.323617 2 C px 131 -1.143146 5 C px 215 -1.038509 12 H s 185 -0.988053 9 H s 102 -0.948388 4 C px 6 -0.938609 1 C s 53 0.883340 2 C dxx 15 0.845750 1 C px Vector 230 Occ=0.000000D+00 E= 5.200186D+00 MO Center= -4.0D-01, -8.8D-01, 7.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.802120 3 Cl s 57 -1.561548 2 C dyz 64 -1.130514 3 Cl s 39 -0.992851 2 C s 165 0.959504 7 H s 205 0.959180 11 H s 225 0.960261 13 H s 28 0.949973 1 C dyz 103 0.931464 4 C py 8 0.894537 1 C py Vector 231 Occ=0.000000D+00 E= 8.821075D+00 MO Center= -9.7D-01, -3.7D-01, 3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.458916 1 C s 6 5.119313 1 C s 105 -3.472449 4 C s 134 -2.983250 5 C s 101 -2.750603 4 C s 21 -2.628116 1 C dyy 23 -2.625896 1 C dzz 18 -2.593288 1 C dxx 130 -2.363036 5 C s 29 -2.288273 1 C dzz Vector 232 Occ=0.000000D+00 E= 8.821107D+00 MO Center= 4.2D-01, -8.3D-01, 5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -5.734424 5 C s 105 5.450839 4 C s 130 -4.543250 5 C s 101 4.320389 4 C s 142 2.330559 5 C dxx 145 2.312543 5 C dyy 147 2.321915 5 C dzz 113 -2.217033 4 C dxx 116 -2.211161 4 C dyy 118 -2.194445 4 C dzz Vector 233 Occ=0.000000D+00 E= 8.836341D+00 MO Center= -1.4D-01, -3.0D-01, 2.5D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.765182 2 C s 43 -8.739985 2 C s 35 5.025050 2 C s 56 -3.150467 2 C dyy 58 -3.124990 2 C dzz 53 -3.090290 2 C dxx 47 -3.029609 2 C dxx 50 -3.032124 2 C dyy 52 -3.031043 2 C dzz 10 -2.771208 1 C s Vector 234 Occ=0.000000D+00 E= 8.873178D+00 MO Center= -2.6D-01, -5.7D-01, 4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.988879 2 C s 39 -5.164704 2 C s 6 -3.859670 1 C s 101 -3.862939 4 C s 130 -3.864444 5 C s 10 -3.107404 1 C s 105 -3.111390 4 C s 134 -3.113390 5 C s 14 -2.491593 1 C s 109 -2.491690 4 C s Vector 235 Occ=0.000000D+00 E= 1.435989D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.357993 3 Cl s 63 4.873290 3 Cl s 61 -3.142875 3 Cl s 43 -2.836178 2 C s 84 -2.641927 3 Cl dxx 87 -2.643934 3 Cl dyy 89 -2.643084 3 Cl dzz 90 -2.115917 3 Cl dxx 93 -2.104068 3 Cl dyy 95 -2.109083 3 Cl dzz Vector 236 Occ=0.000000D+00 E= 2.613014D+01 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.853284 3 Cl px 65 2.833358 3 Cl px 71 -2.052554 3 Cl px 69 -1.852610 3 Cl py 66 -1.839671 3 Cl py 72 1.332703 3 Cl py 74 1.149664 3 Cl px 14 1.001618 1 C s 138 -0.986568 5 C s 75 -0.746470 3 Cl py Vector 237 Occ=0.000000D+00 E= 2.613019D+01 MO Center= 4.9D-01, 1.1D+00, -8.9D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.702125 3 Cl pz 67 2.683255 3 Cl pz 73 -1.943821 3 Cl pz 68 1.597332 3 Cl px 65 1.586177 3 Cl px 69 1.475263 3 Cl py 66 1.464961 3 Cl py 71 -1.149069 3 Cl px 109 -1.147653 4 C s 76 1.088770 3 Cl pz Vector 238 Occ=0.000000D+00 E= 2.741079D+01 MO Center= 4.8D-01, 1.1D+00, -8.6D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 2.632266 3 Cl py 69 2.620078 3 Cl py 67 -2.147078 3 Cl pz 70 -2.137137 3 Cl pz 72 -2.085170 3 Cl py 39 2.023610 2 C s 43 -1.724267 2 C s 73 1.700823 3 Cl pz 75 1.613521 3 Cl py 80 1.552252 3 Cl s Vector 239 Occ=0.000000D+00 E= 3.530335D+01 MO Center= -2.2D-01, -4.8D-01, 3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.017929 2 C s 43 -8.900319 2 C s 6 3.386103 1 C s 101 3.385532 4 C s 130 3.383663 5 C s 14 3.103364 1 C s 109 3.102958 4 C s 138 3.103072 5 C s 53 -2.857353 2 C dxx 56 -2.842384 2 C dyy Vector 240 Occ=0.000000D+00 E= 3.538514D+01 MO Center= -4.8D-01, -9.9D-01, -1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.937298 5 C s 10 -6.084513 1 C s 130 4.165000 5 C s 6 -3.651675 1 C s 126 -3.402149 5 C s 2 2.983221 1 C s 148 -2.353559 5 C dxx 151 -2.204313 5 C dyy 153 -2.149275 5 C dzz 147 -2.087032 5 C dzz Vector 241 Occ=0.000000D+00 E= 3.538524D+01 MO Center= -7.0D-02, -2.1D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.518628 4 C s 10 -4.496689 1 C s 101 4.512903 4 C s 97 -3.686591 4 C s 134 -3.021477 5 C s 6 -2.699282 1 C s 119 -2.484886 4 C dxx 124 -2.406197 4 C dzz 122 -2.377255 4 C dyy 116 -2.260546 4 C dyy Vector 242 Occ=0.000000D+00 E= 3.578723D+01 MO Center= -1.8D-01, -3.9D-01, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.887568 2 C s 43 -8.738528 2 C s 10 -4.612503 1 C s 105 -4.611892 4 C s 134 -4.612590 5 C s 31 -3.763327 2 C s 35 3.638919 2 C s 56 -3.082450 2 C dyy 58 -3.021063 2 C dzz 53 -2.937179 2 C dxx Vector 243 Occ=0.000000D+00 E= 2.211357D+02 MO Center= 5.0D-01, 1.1D+00, -8.9D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.979146 3 Cl s 61 -1.766758 3 Cl s 59 -1.555304 3 Cl s 64 1.209644 3 Cl s 63 1.087300 3 Cl s 62 0.775312 3 Cl s 43 -0.665165 2 C s 84 -0.624937 3 Cl dxx 87 -0.625355 3 Cl dyy 89 -0.625178 3 Cl dzz center of mass -------------- x = 0.06716843 y = 0.14729460 z = -0.12013703 moments of inertia (a.u.) ------------------ 586.509297938596 -51.385434216731 41.900349257360 -51.385434216731 497.316548758809 91.855661044072 41.900349257360 91.855661044072 535.029069163108 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -25.000000 -25.000000 50.000000 1 1 0 0 -0.458846 -0.228019 -0.228019 -0.002808 1 0 1 0 -1.008448 -0.502882 -0.502882 -0.002684 1 0 0 1 0.822319 0.410111 0.410111 0.002098 2 2 0 0 -29.496489 -85.324678 -85.324678 141.152868 2 1 1 0 -0.455293 -11.684387 -11.684387 22.913482 2 1 0 1 0.376152 9.529029 9.529029 -18.681905 2 0 2 0 -30.280246 -105.603105 -105.603105 180.925964 2 0 1 1 0.816748 20.887163 20.887163 -40.957578 2 0 0 2 -29.955896 -97.031973 -97.031973 164.108050 Task times cpu: 4.9s wall: 4.9s 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-b3lyp-189260.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 25 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.26350200149583980 Task times cpu: 1.1s 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-b3lyp-189260.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 26 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.20578083517482959 Task times cpu: 0.9s wall: 0.9s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 62 current total bytes 0 0 maximum total bytes 98480 37481800 maximum total K-bytes 99 37482 maximum total M-bytes 1 38 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 228.5s wall: 228.5s # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME SLURM_JOB_ID: 251769 ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs] ------ ------------ --------- ------- -------- ------------------------------ 251769 eric.bylaska bsc120c 1 602 20.067 # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME