argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 97112 ######################## # # NWChemJobId: 5d873f7f49db98f971f4c755 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Sep 22 02:31:35 2019 # - adding tag homolumoresubmitjob:46454:homolumoresubmitjob osmiles:ClCCl:osmiles to input deck. # # - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', 'Methylene dichloride', '75-09-2', 'Methane, dichloro-', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek' # # - queue_number = 97112 # - mformula = C1Cl2H2 # - name = /srv/arrows/Projects/Work/homolumo-46454.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = ClCCl # - csmiles = ClCCl # - InChI = InChI=1S/CH2Cl2/c2-1-3/h1H2 # - InChIKey = YMWUJEATGCHHMB-UHFFFAOYSA-N # - pubchem_cid = 6344 # - pubchem_smiles = C(Cl)Cl # - pubchem_iupac = dichloromethane # - pubchem_synonym0 = DICHLOROMETHANE # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # H # # # # # # # # # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # Cl _________________________|_ # / \__ # / \_ # | \__ # / \__ # / \__ # / \_ # / \__ # / \_ # / # / # | # / Cl # / # / # / # # # # # # # H # # # # # title "swnc: cb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:46454:homolumoresubmitjob osmiles:ClCCl:osmiles echo start dft-pbe0-C1Cl2H2-97112 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -0.440815 0.545175 -0.302360 Cl -1.080185 -0.898594 0.498463 Cl 1.328882 0.591019 -0.327879 H -0.791712 0.544020 -1.327423 H -0.791631 1.414169 0.241391 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) Cl library 6-311++G(2d,2p) H library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc pbe0 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.750000 1.750000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe0-C1Cl2H2-97112.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 21 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe0-C1Cl2H2-97112.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 22 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 97112 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we23441 program = /home/bylaska/bin/nwchem date = Sun Sep 22 05:06:05 2019 compiled = Wed_Nov_21_16:54:31_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw prefix = dft-pbe0-C1Cl2H2-97112. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-C1Cl2H2-97112.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 62259200 doubles = 475.0 Mbytes stack = 62259197 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky ----------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.44080586 0.54516395 -0.30235371 2 Cl 17.0000 -1.08017586 -0.89860505 0.49846929 3 Cl 17.0000 1.32889114 0.59100795 -0.32787271 4 H 1.0000 -0.79170286 0.54400895 -1.32741671 5 H 1.0000 -0.79162186 1.41415795 0.24139729 Atomic Mass ----------- C 12.000000 Cl 34.968850 H 1.007825 Effective nuclear repulsion energy (a.u.) 134.3084750324 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 5 geometry C -0.44080586 0.54516395 -0.30235371 Cl -1.08017586 -0.89860505 0.49846929 Cl 1.32889114 0.59100795 -0.32787271 H -0.79170286 0.54400895 -1.32741671 H -0.79162186 1.41415795 0.24139729 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Cl | 1 C | 3.34571 | 1.77047 3 Cl | 1 C | 3.34571 | 1.77047 4 H | 1 C | 2.04744 | 1.08346 5 H | 1 C | 2.04744 | 1.08346 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 Cl | 1 C | 3 Cl | 112.87 2 Cl | 1 C | 4 H | 108.07 2 Cl | 1 C | 5 H | 108.07 3 Cl | 1 C | 4 H | 108.07 3 Cl | 1 C | 5 H | 108.07 4 H | 1 C | 5 H | 111.77 ------------------------------------------------------------------------------ number of included internuclear angles: 6 ============================================================================== 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 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe0 formula=C1Cl2H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 17.000 1.750 3 17.000 1.750 4 1.000 1.172 5 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.83300228 1.03021049 -0.57136567 2.096 2 -2.04123639 -1.69811731 0.94197036 1.750 3 2.51124013 1.11684309 -0.61958959 1.750 4 -1.49610146 1.02802786 -2.50845386 1.172 5 -1.49594840 2.67237103 0.45617472 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 70, 0 ) 0 2 ( 86, 0 ) 0 3 ( 92, 0 ) 0 4 ( 30, 0 ) 0 5 ( 30, 0 ) 0 number of -cosmo- surface points = 308 molecular surface = 84.605 angstrom**2 molecular volume = 51.786 angstrom**3 G(cav/disp) = 1.283 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 5 No. of electrons : 42 Alpha electrons : 21 Beta electrons : 21 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: 123 number of shells: 53 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 11.0 434 Cl 1.00 88 12.0 590 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 315 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -957.62484969 Non-variational initial energy ------------------------------ Total energy = -958.545866 1-e energy = -1588.794899 2-e energy = 495.940559 HOMO = -0.356716 LUMO = 0.016016 Time after variat. SCF: 0.8 Time prior to 1st pass: 0.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253496 Stack Space remaining (MW): 62.26 62258396 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -959.3245600384 -1.09D+03 7.37D-03 1.24D+00 2.8 d= 0,ls=0.0,diis 2 -959.2596373914 6.49D-02 5.72D-03 1.13D+00 5.1 d= 0,ls=0.0,diis 3 -959.3773048340 -1.18D-01 1.68D-03 1.32D-01 7.3 d= 0,ls=0.0,diis 4 -959.3939352232 -1.66D-02 1.76D-04 5.01D-04 9.4 d= 0,ls=0.0,diis 5 -959.3939934453 -5.82D-05 5.63D-05 5.55D-05 11.6 Resetting Diis d= 0,ls=0.0,diis 6 -959.3939992105 -5.77D-06 2.00D-05 3.80D-07 13.7 d= 0,ls=0.0,diis 7 -959.3939992676 -5.71D-08 5.85D-06 4.63D-08 15.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62252240 Stack Space remaining (MW): 62.26 62258396 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -959.3987398376 -4.74D-03 1.41D-03 2.12D-03 18.5 d= 0,ls=0.0,diis 2 -959.3994490852 -7.09D-04 2.56D-04 4.43D-04 21.2 d= 0,ls=0.0,diis 3 -959.3994946318 -4.55D-05 9.13D-05 2.02D-04 23.9 d= 0,ls=0.0,diis 4 -959.3995164836 -2.19D-05 2.86D-05 1.59D-05 26.6 d= 0,ls=0.0,diis 5 -959.3995183409 -1.86D-06 7.31D-06 1.30D-06 29.2 d= 0,ls=0.0,diis 6 -959.3995185062 -1.65D-07 1.31D-06 2.60D-08 31.8 Total DFT energy = -959.399518506224 One electron energy = -1590.609441491543 Coulomb energy = 558.936660601957 Exchange-Corr. energy = -62.287451529966 Nuclear repulsion energy = 134.308475032364 COSMO energy = 0.252238880964 Numeric. integr. density = 41.999997927666 Total iterative time = 31.0s COSMO solvation results ----------------------- gas phase energy = -959.393999267636 sol phase energy = -959.399518506224 (electrostatic) solvation energy = 0.005519238588 ( 3.46 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.017483D+02 MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 6.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.653702 2 Cl s 30 0.411716 2 Cl s Vector 2 Occ=2.000000D+00 E=-1.017483D+02 MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 6.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.653702 3 Cl s 67 0.411716 3 Cl s Vector 3 Occ=2.000000D+00 E=-1.034711D+01 MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565182 1 C s 2 0.455676 1 C s 10 0.051842 1 C s Vector 4 Occ=2.000000D+00 E=-9.557693D+00 MO Center= -1.1D+00, -8.9D-01, 4.9D-01, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.607747 2 Cl s 32 0.501494 2 Cl s 31 -0.326904 2 Cl s 30 -0.121358 2 Cl s 70 -0.051708 3 Cl s 69 -0.042641 3 Cl s 68 0.027798 3 Cl s Vector 5 Occ=2.000000D+00 E=-9.557678D+00 MO Center= 1.3D+00, 5.8D-01, -3.2D-01, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.607742 3 Cl s 69 0.501496 3 Cl s 68 -0.326904 3 Cl s 67 -0.121358 3 Cl s 33 0.051654 2 Cl s 32 0.042651 2 Cl s 31 -0.027800 2 Cl s Vector 6 Occ=2.000000D+00 E=-7.294551D+00 MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 6.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.996200 2 Cl py 38 -0.552958 2 Cl pz 36 0.464940 2 Cl px 40 0.267485 2 Cl py 41 -0.148472 2 Cl pz 39 0.124839 2 Cl px 43 0.043980 2 Cl py 73 0.026490 3 Cl px Vector 7 Occ=2.000000D+00 E=-7.294537D+00 MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 6.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 1.229201 3 Cl px 76 0.330047 3 Cl px 79 0.054267 3 Cl px 74 0.051095 3 Cl py 75 -0.028333 3 Cl pz Vector 8 Occ=2.000000D+00 E=-7.285011D+00 MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.140215 2 Cl px 37 -0.404579 2 Cl py 39 0.306071 2 Cl px 38 0.229834 2 Cl pz 40 -0.108603 2 Cl py 41 0.061695 2 Cl pz 42 0.049194 2 Cl px Vector 9 Occ=2.000000D+00 E=-7.284996D+00 MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.075065 3 Cl py 75 -0.597843 3 Cl pz 77 0.288583 3 Cl py 78 -0.160481 3 Cl pz 73 -0.058466 3 Cl px 80 0.046382 3 Cl py 81 -0.025793 3 Cl pz Vector 10 Occ=2.000000D+00 E=-7.284555D+00 MO Center= -1.1D+00, -9.0D-01, 5.0D-01, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.075872 2 Cl pz 37 0.599170 2 Cl py 41 0.288795 2 Cl pz 40 0.160835 2 Cl py 44 0.046369 2 Cl pz 43 0.025824 2 Cl py Vector 11 Occ=2.000000D+00 E=-7.284540D+00 MO Center= 1.3D+00, 5.9D-01, -3.3D-01, r^2= 5.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.076254 3 Cl pz 74 0.598500 3 Cl py 78 0.288898 3 Cl pz 77 0.160655 3 Cl py 81 0.046385 3 Cl pz 80 0.025794 3 Cl py Vector 12 Occ=2.000000D+00 E=-9.388529D-01 MO Center= -8.2D-02, 1.0D-01, -5.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.400009 2 Cl s 71 0.399644 3 Cl s 6 0.296577 1 C s 33 -0.224372 2 Cl s 70 -0.224192 3 Cl s 35 0.149279 2 Cl s 72 0.149322 3 Cl s 32 -0.121832 2 Cl s 69 -0.121733 3 Cl s 2 -0.102138 1 C s Vector 13 Occ=2.000000D+00 E=-8.612427D-01 MO Center= 5.0D-02, -6.1D-02, 3.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.510415 2 Cl s 71 -0.510650 3 Cl s 33 -0.282691 2 Cl s 70 0.282843 3 Cl s 35 0.194050 2 Cl s 72 -0.194323 3 Cl s 32 -0.153083 2 Cl s 69 0.153162 3 Cl s 7 -0.080043 1 C px 31 0.075169 2 Cl s Vector 14 Occ=2.000000D+00 E=-6.881502D-01 MO Center= -2.8D-01, 3.5D-01, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.411145 1 C s 34 -0.309705 2 Cl s 71 -0.309725 3 Cl s 33 0.173082 2 Cl s 70 0.173069 3 Cl s 35 -0.170383 2 Cl s 72 -0.170221 3 Cl s 2 -0.132108 1 C s 105 0.110636 4 H s 115 0.110317 5 H s Vector 15 Occ=2.000000D+00 E=-5.120806D-01 MO Center= -4.5D-01, 5.5D-01, -3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.251668 1 C pz 105 -0.183614 4 H s 115 0.183333 5 H s 5 0.173315 1 C pz 13 0.146343 1 C pz 8 0.139309 1 C py 47 0.135814 2 Cl pz 84 0.135934 3 Cl pz 104 -0.123039 4 H s 114 0.122863 5 H s Vector 16 Occ=2.000000D+00 E=-4.833135D-01 MO Center= -1.9D-01, 2.3D-01, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.225645 2 Cl px 82 -0.221883 3 Cl px 8 -0.185423 1 C py 7 0.149059 1 C px 36 -0.141333 2 Cl px 73 0.140665 3 Cl px 83 -0.140525 3 Cl py 46 0.137207 2 Cl py 4 -0.117651 1 C py 35 -0.117659 2 Cl s Vector 17 Occ=2.000000D+00 E=-4.704900D-01 MO Center= 1.6D-02, -1.6D-02, 8.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.321154 3 Cl px 46 0.285061 2 Cl py 7 -0.205972 1 C px 73 -0.203215 3 Cl px 37 -0.179542 2 Cl py 47 -0.158256 2 Cl pz 79 0.146588 3 Cl px 72 0.145745 3 Cl s 35 -0.144706 2 Cl s 43 0.129228 2 Cl py Vector 18 Occ=2.000000D+00 E=-3.544545D-01 MO Center= 7.7D-02, -9.4D-02, 5.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.315382 3 Cl py 45 -0.283021 2 Cl px 46 0.233093 2 Cl py 86 0.200168 3 Cl py 74 -0.190276 3 Cl py 48 -0.186355 2 Cl px 36 0.170313 2 Cl px 84 -0.167824 3 Cl pz 82 -0.160760 3 Cl px 37 -0.141686 2 Cl py Vector 19 Occ=2.000000D+00 E=-3.535505D-01 MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 -0.363447 3 Cl pz 47 0.358140 2 Cl pz 87 -0.228857 3 Cl pz 50 0.225540 2 Cl pz 75 0.219281 3 Cl pz 38 -0.216065 2 Cl pz 46 0.203831 2 Cl py 83 -0.194758 3 Cl py 81 -0.162137 3 Cl pz 44 0.159761 2 Cl pz Vector 20 Occ=2.000000D+00 E=-3.357261D-01 MO Center= 9.1D-02, -1.1D-01, 6.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.424456 2 Cl px 83 0.365339 3 Cl py 48 0.274676 2 Cl px 36 -0.253399 2 Cl px 86 0.240465 3 Cl py 74 -0.217075 3 Cl py 84 -0.202263 3 Cl pz 42 0.187419 2 Cl px 80 0.160338 3 Cl py 87 -0.133148 3 Cl pz Vector 21 Occ=2.000000D+00 E=-3.262030D-01 MO Center= -1.6D-02, 1.8D-02, -9.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.331043 2 Cl pz 84 0.330994 3 Cl pz 50 0.220347 2 Cl pz 87 0.220350 3 Cl pz 38 -0.197087 2 Cl pz 75 -0.197036 3 Cl pz 46 0.184261 2 Cl py 83 0.183893 3 Cl py 44 0.146314 2 Cl pz 81 0.146266 3 Cl pz Vector 22 Occ=0.000000D+00 E=-1.642309D-02 MO Center= -2.4D-01, 2.9D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.001507 1 C s 51 -1.607865 2 Cl s 88 -1.605107 3 Cl s 10 0.979530 1 C s 89 0.631519 3 Cl px 107 -0.622095 4 H s 117 -0.612229 5 H s 16 -0.502239 1 C py 53 -0.483625 2 Cl py 15 0.405633 1 C px Vector 23 Occ=0.000000D+00 E= 8.104527D-03 MO Center= -4.3D-01, 4.8D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.777190 1 C s 107 -1.623740 4 H s 117 -1.619225 5 H s 16 0.723609 1 C py 15 -0.553331 1 C px 17 -0.402364 1 C pz 89 -0.366052 3 Cl px 53 0.285624 2 Cl py 51 0.276215 2 Cl s 106 -0.275177 4 H s Vector 24 Occ=0.000000D+00 E= 1.727606D-02 MO Center= 7.5D-02, -3.9D-02, 2.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.997551 2 Cl s 88 -2.004603 3 Cl s 15 1.526931 1 C px 89 1.052711 3 Cl px 16 0.930887 1 C py 53 0.893608 2 Cl py 17 -0.510133 1 C pz 54 -0.497911 2 Cl pz 11 0.312950 1 C px 72 -0.241152 3 Cl s Vector 25 Occ=0.000000D+00 E= 3.573450D-02 MO Center= -8.8D-01, 1.1D+00, -6.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.665824 4 H s 117 -3.660985 5 H s 17 1.974092 1 C pz 16 1.100896 1 C py 54 -0.478933 2 Cl pz 91 -0.473608 3 Cl pz 106 0.270943 4 H s 116 -0.267129 5 H s 53 -0.263737 2 Cl py 90 -0.262664 3 Cl py Vector 26 Occ=0.000000D+00 E= 5.355287D-02 MO Center= 7.1D-02, -9.8D-02, 5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.671118 1 C s 51 -2.561683 2 Cl s 88 -2.568480 3 Cl s 10 -1.520239 1 C s 117 -1.322435 5 H s 107 -1.292125 4 H s 89 1.281959 3 Cl px 53 -1.131768 2 Cl py 16 -0.912500 1 C py 15 0.748313 1 C px Vector 27 Occ=0.000000D+00 E= 6.832885D-02 MO Center= -4.8D-01, 5.9D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.923610 2 Cl s 88 -0.913520 3 Cl s 15 0.876200 1 C px 52 0.800848 2 Cl px 89 0.699429 3 Cl px 11 -0.640822 1 C px 85 -0.620713 3 Cl px 16 0.542243 1 C py 90 0.522797 3 Cl py 35 -0.453682 2 Cl s Vector 28 Occ=0.000000D+00 E= 8.338817D-02 MO Center= -2.4D-01, 2.9D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.129594 1 C s 51 -4.855444 2 Cl s 88 -4.863157 3 Cl s 16 -2.752182 1 C py 15 2.221654 1 C px 17 1.531656 1 C pz 52 -0.818018 2 Cl px 90 0.613115 3 Cl py 89 0.486132 3 Cl px 85 0.453391 3 Cl px Vector 29 Occ=0.000000D+00 E= 9.488422D-02 MO Center= 3.0D-02, -3.0D-02, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -1.055769 3 Cl px 15 0.992184 1 C px 53 -0.896341 2 Cl py 88 -0.664194 3 Cl s 85 0.609335 3 Cl px 51 0.589401 2 Cl s 16 0.580322 1 C py 49 0.556600 2 Cl py 54 0.548394 2 Cl pz 50 -0.329051 2 Cl pz Vector 30 Occ=0.000000D+00 E= 9.644151D-02 MO Center= 2.7D-02, -5.5D-02, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 2.280096 4 H s 117 -2.278760 5 H s 91 1.120163 3 Cl pz 54 1.114083 2 Cl pz 53 0.649422 2 Cl py 90 0.611887 3 Cl py 87 -0.467302 3 Cl pz 50 -0.458278 2 Cl pz 49 -0.275928 2 Cl py 86 -0.249861 3 Cl py Vector 31 Occ=0.000000D+00 E= 9.850069D-02 MO Center= 1.4D-01, -1.5D-01, 7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -1.214879 3 Cl pz 54 1.193712 2 Cl pz 53 0.673571 2 Cl py 90 -0.665253 3 Cl py 87 0.439839 3 Cl pz 50 -0.431965 2 Cl pz 49 -0.245447 2 Cl py 86 0.242430 3 Cl py 81 0.063032 3 Cl pz 75 -0.062435 3 Cl pz Vector 32 Occ=0.000000D+00 E= 1.015776D-01 MO Center= -1.8D-01, 2.5D-01, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.833158 1 C s 10 -1.565676 1 C s 117 -1.552379 5 H s 107 -1.531477 4 H s 52 -1.364038 2 Cl px 90 1.012460 3 Cl py 88 -0.933636 3 Cl s 51 -0.928446 2 Cl s 89 0.836424 3 Cl px 48 0.630227 2 Cl px Vector 33 Occ=0.000000D+00 E= 1.320013D-01 MO Center= 3.4D-01, -4.3D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.450003 1 C px 52 -1.986440 2 Cl px 90 -1.834279 3 Cl py 16 1.505613 1 C py 91 1.016082 3 Cl pz 17 -0.834161 1 C pz 51 0.809125 2 Cl s 88 -0.725114 3 Cl s 53 0.592677 2 Cl py 11 -0.418959 1 C px Vector 34 Occ=0.000000D+00 E= 1.360509D-01 MO Center= -9.8D-01, 1.2D+00, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.625627 1 C s 107 -4.053430 4 H s 117 -4.044904 5 H s 16 1.676434 1 C py 10 -1.546385 1 C s 35 -1.317918 2 Cl s 72 -1.320117 3 Cl s 15 -1.308066 1 C px 17 -0.919839 1 C pz 116 -0.507287 5 H s Vector 35 Occ=0.000000D+00 E= 1.473327D-01 MO Center= 1.4D-02, -1.7D-02, 4.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 27.714948 1 C s 51 -12.419203 2 Cl s 88 -12.419872 3 Cl s 89 4.447589 3 Cl px 53 -3.587571 2 Cl py 16 -2.902815 1 C py 15 2.348078 1 C px 54 1.994440 2 Cl pz 107 -1.908264 4 H s 35 1.888158 2 Cl s Vector 36 Occ=0.000000D+00 E= 1.489670D-01 MO Center= -1.4D-01, 1.7D-01, -9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.944182 1 C pz 107 6.251932 4 H s 117 -6.255882 5 H s 16 3.832704 1 C py 106 1.709607 4 H s 116 -1.715426 5 H s 91 -1.433291 3 Cl pz 54 -1.424316 2 Cl pz 53 -0.810311 2 Cl py 90 -0.792174 3 Cl py Vector 37 Occ=0.000000D+00 E= 1.662351D-01 MO Center= -8.3D-01, 1.0D+00, -5.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 -2.855064 5 H s 107 2.807772 4 H s 106 -2.182323 4 H s 116 2.163304 5 H s 13 -1.569490 1 C pz 12 -0.872593 1 C py 115 0.527731 5 H s 105 -0.524971 4 H s 17 0.460704 1 C pz 9 -0.268000 1 C pz Vector 38 Occ=0.000000D+00 E= 1.798446D-01 MO Center= -3.8D-01, 4.7D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 12.213028 2 Cl s 88 -12.194361 3 Cl s 15 6.670135 1 C px 16 4.130677 1 C py 89 4.104555 3 Cl px 53 3.618516 2 Cl py 35 -2.945209 2 Cl s 72 2.945805 3 Cl s 17 -2.285381 1 C pz 54 -2.010442 2 Cl pz Vector 39 Occ=0.000000D+00 E= 2.586485D-01 MO Center= -6.2D-01, 7.7D-01, -4.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 35.584258 1 C s 51 -12.249066 2 Cl s 88 -12.261243 3 Cl s 106 -5.105529 4 H s 116 -5.110302 5 H s 10 4.247778 1 C s 107 -3.715860 4 H s 117 -3.711657 5 H s 89 2.970378 3 Cl px 16 -2.432749 1 C py Vector 40 Occ=0.000000D+00 E= 3.452677D-01 MO Center= 8.0D-02, -1.0D-01, 5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.758938 1 C s 51 -6.856771 2 Cl s 88 -6.860936 3 Cl s 89 2.470035 3 Cl px 106 -2.279973 4 H s 116 -2.276812 5 H s 53 -2.025620 2 Cl py 35 1.637422 2 Cl s 72 1.634311 3 Cl s 16 -1.322138 1 C py Vector 41 Occ=0.000000D+00 E= 3.535298D-01 MO Center= -8.0D-02, 9.3D-02, -5.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.635514 3 Cl dxz 65 0.419193 2 Cl dyz 99 0.351792 3 Cl dxy 64 0.337099 2 Cl dyy 66 -0.335680 2 Cl dzz 26 -0.303015 1 C dxz 50 -0.177763 2 Cl pz 87 0.175292 3 Cl pz 94 0.169622 3 Cl dxz 25 -0.167651 1 C dxy Vector 42 Occ=0.000000D+00 E= 3.801748D-01 MO Center= -3.4D-03, -1.3D-02, 6.9D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.901818 2 Cl s 72 -1.891788 3 Cl s 89 -1.435623 3 Cl px 85 1.405676 3 Cl px 52 -1.196146 2 Cl px 51 -1.148782 2 Cl s 88 1.152863 3 Cl s 49 1.066159 2 Cl py 53 -0.966358 2 Cl py 48 0.815508 2 Cl px Vector 43 Occ=0.000000D+00 E= 3.961668D-01 MO Center= -1.3D-01, 1.7D-01, -9.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.928868 1 C pz 106 2.480601 4 H s 116 -2.475999 5 H s 16 2.176270 1 C py 107 1.979363 4 H s 117 -1.975562 5 H s 54 -1.253086 2 Cl pz 91 -1.255981 3 Cl pz 105 -0.843526 4 H s 115 0.842351 5 H s Vector 44 Occ=0.000000D+00 E= 4.077692D-01 MO Center= -1.8D-01, 2.2D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.772941 1 C s 14 3.771061 1 C s 6 -3.110847 1 C s 106 -2.023391 4 H s 116 -2.021163 5 H s 72 -2.009306 3 Cl s 35 -1.999269 2 Cl s 29 -1.710960 1 C dzz 27 -1.675943 1 C dyy 24 -1.580505 1 C dxx Vector 45 Occ=0.000000D+00 E= 4.239089D-01 MO Center= 6.7D-02, -2.9D-01, 1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.011806 1 C s 14 -3.496035 1 C s 85 1.849657 3 Cl px 49 -1.749448 2 Cl py 6 -1.454151 1 C s 89 -1.016131 3 Cl px 50 0.974047 2 Cl pz 53 0.963427 2 Cl py 35 -0.947687 2 Cl s 107 0.906677 4 H s Vector 46 Occ=0.000000D+00 E= 4.255811D-01 MO Center= 2.0D-01, -2.8D-02, 1.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.789933 1 C px 85 1.725849 3 Cl px 49 1.148681 2 Cl py 12 1.052869 1 C py 72 -0.831401 3 Cl s 35 0.697410 2 Cl s 48 0.691128 2 Cl px 50 -0.638511 2 Cl pz 102 -0.600561 3 Cl dyz 13 -0.584051 1 C pz Vector 47 Occ=0.000000D+00 E= 4.423758D-01 MO Center= 1.5D-02, 4.2D-04, 2.2D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.473478 1 C pz 107 2.146817 4 H s 117 -2.148815 5 H s 16 1.379868 1 C py 106 1.090347 4 H s 116 -1.092479 5 H s 63 -0.798705 2 Cl dxz 102 0.513785 3 Cl dyz 62 -0.442770 2 Cl dxy 101 0.411689 3 Cl dyy Vector 48 Occ=0.000000D+00 E= 4.498599D-01 MO Center= 5.6D-02, -8.5D-02, 4.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -1.046609 3 Cl pz 50 1.033724 2 Cl pz 54 -0.808754 2 Cl pz 91 0.806022 3 Cl pz 63 -0.674853 2 Cl dxz 49 0.573623 2 Cl py 86 -0.566547 3 Cl py 53 -0.440523 2 Cl py 84 0.439425 3 Cl pz 47 -0.433762 2 Cl pz Vector 49 Occ=0.000000D+00 E= 4.506966D-01 MO Center= 3.4D-01, -4.7D-01, 2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.873934 1 C s 88 -4.123510 3 Cl s 51 -4.093907 2 Cl s 10 3.270554 1 C s 72 2.357796 3 Cl s 35 2.334618 2 Cl s 89 1.423155 3 Cl px 48 1.284952 2 Cl px 52 -1.279816 2 Cl px 6 -1.211495 1 C s Vector 50 Occ=0.000000D+00 E= 4.518950D-01 MO Center= 2.8D-01, -3.0D-01, 1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.368938 3 Cl py 90 -1.233586 3 Cl py 49 -1.160390 2 Cl py 48 1.148152 2 Cl px 51 1.121690 2 Cl s 15 1.053407 1 C px 53 1.050791 2 Cl py 52 -1.044864 2 Cl px 88 -1.002207 3 Cl s 85 -0.875328 3 Cl px Vector 51 Occ=0.000000D+00 E= 4.573062D-01 MO Center= 5.6D-02, -7.5D-02, 3.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.437034 2 Cl pz 87 1.441402 3 Cl pz 106 -1.391635 4 H s 116 1.390317 5 H s 13 -1.280838 1 C pz 107 -1.235016 4 H s 117 1.235268 5 H s 17 -1.115224 1 C pz 49 0.808596 2 Cl py 86 0.795125 3 Cl py Vector 52 Occ=0.000000D+00 E= 4.967571D-01 MO Center= -1.9D-01, 2.4D-01, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.639353 1 C s 51 -4.640440 2 Cl s 88 -4.567145 3 Cl s 10 4.384259 1 C s 35 2.890524 2 Cl s 72 2.844354 3 Cl s 6 -1.784976 1 C s 89 1.295667 3 Cl px 34 -1.254960 2 Cl s 71 -1.236611 3 Cl s Vector 53 Occ=0.000000D+00 E= 4.983875D-01 MO Center= 1.4D-01, -1.7D-01, 9.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.045226 2 Cl pz 87 -1.040960 3 Cl pz 63 0.668761 2 Cl dxz 54 -0.663912 2 Cl pz 91 0.664013 3 Cl pz 86 -0.583759 3 Cl py 49 0.575867 2 Cl py 47 -0.475943 2 Cl pz 84 0.474798 3 Cl pz 102 0.384923 3 Cl dyz Vector 54 Occ=0.000000D+00 E= 5.035413D-01 MO Center= 2.2D-02, -2.3D-02, 7.7D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -5.085362 3 Cl s 51 5.029424 2 Cl s 72 2.863120 3 Cl s 35 -2.826731 2 Cl s 15 1.775822 1 C px 11 1.532125 1 C px 89 1.334577 3 Cl px 71 -1.195187 3 Cl s 34 1.178694 2 Cl s 53 1.101048 2 Cl py Vector 55 Occ=0.000000D+00 E= 5.426205D-01 MO Center= -8.9D-01, 1.1D+00, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.024784 1 C s 14 -5.850505 1 C s 6 -2.910952 1 C s 35 2.673547 2 Cl s 72 2.685742 3 Cl s 107 2.405175 4 H s 117 2.401035 5 H s 24 -1.793274 1 C dxx 27 -1.556283 1 C dyy 12 1.478816 1 C py Vector 56 Occ=0.000000D+00 E= 5.553263D-01 MO Center= -5.6D-01, 6.9D-01, -4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.348372 1 C s 14 12.593701 1 C s 35 -6.259899 2 Cl s 72 -6.264847 3 Cl s 106 -5.075249 4 H s 116 -5.009750 5 H s 6 -3.989538 1 C s 51 -3.226409 2 Cl s 88 -3.227041 3 Cl s 24 -2.181792 1 C dxx Vector 57 Occ=0.000000D+00 E= 5.634159D-01 MO Center= -7.1D-01, 8.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 -3.242942 5 H s 13 3.190916 1 C pz 106 3.137801 4 H s 107 -2.212810 4 H s 117 2.191293 5 H s 12 1.777134 1 C py 105 0.937498 4 H s 115 -0.933237 5 H s 26 -0.817010 1 C dxz 28 0.703330 1 C dyz Vector 58 Occ=0.000000D+00 E= 6.066017D-01 MO Center= -5.4D-03, 5.4D-03, -3.4D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.668317 2 Cl s 72 -7.657497 3 Cl s 51 -5.633336 2 Cl s 88 5.636033 3 Cl s 34 -2.785427 2 Cl s 71 2.781945 3 Cl s 15 -2.617250 1 C px 89 -1.863514 3 Cl px 64 -1.674181 2 Cl dyy 98 1.676845 3 Cl dxx Vector 59 Occ=0.000000D+00 E= 6.776576D-01 MO Center= -1.6D-01, 1.8D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.459139 2 Cl s 72 -4.354880 3 Cl s 51 -3.438236 2 Cl s 88 3.281065 3 Cl s 15 -2.182055 1 C px 11 2.022996 1 C px 34 -1.455352 2 Cl s 71 1.424719 3 Cl s 16 -1.377422 1 C py 12 1.277348 1 C py Vector 60 Occ=0.000000D+00 E= 6.804088D-01 MO Center= -1.5D-01, 2.0D-01, -1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.275795 1 C s 88 -7.178459 3 Cl s 10 -7.113966 1 C s 51 -7.094216 2 Cl s 72 4.562562 3 Cl s 35 4.451062 2 Cl s 6 3.343112 1 C s 106 -2.430167 4 H s 116 -2.431410 5 H s 29 1.991515 1 C dzz Vector 61 Occ=0.000000D+00 E= 7.450244D-01 MO Center= -2.5D-01, 3.0D-01, -1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.021064 1 C pz 17 -1.705830 1 C pz 107 -1.320009 4 H s 117 1.319038 5 H s 105 1.184633 4 H s 115 -1.183260 5 H s 12 1.117115 1 C py 16 -0.943968 1 C py 100 0.836733 3 Cl dxz 50 -0.698530 2 Cl pz Vector 62 Occ=0.000000D+00 E= 7.659098D-01 MO Center= -4.7D-01, 5.9D-01, -3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.572881 3 Cl dxz 111 -0.534217 4 H px 121 0.534081 5 H px 87 -0.518361 3 Cl pz 50 0.510843 2 Cl pz 65 0.354193 2 Cl dyz 112 -0.328438 4 H py 122 0.330019 5 H py 99 0.318453 3 Cl dxy 86 -0.288511 3 Cl py Vector 63 Occ=0.000000D+00 E= 8.288169D-01 MO Center= 1.8D-02, -2.7D-02, 1.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.097372 2 Cl s 72 -6.065067 3 Cl s 34 -2.452006 2 Cl s 51 -2.430338 2 Cl s 71 2.440662 3 Cl s 88 2.407319 3 Cl s 103 1.651057 3 Cl dzz 85 1.592949 3 Cl px 66 -1.523204 2 Cl dzz 101 1.523341 3 Cl dyy Vector 64 Occ=0.000000D+00 E= 8.556536D-01 MO Center= -3.3D-03, 9.8D-03, -5.4D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.069564 1 C s 10 -9.242690 1 C s 35 7.913699 2 Cl s 72 7.934973 3 Cl s 51 -4.548709 2 Cl s 88 -4.557754 3 Cl s 34 -2.774612 2 Cl s 71 -2.783034 3 Cl s 85 -2.058938 3 Cl px 89 1.969935 3 Cl px Vector 65 Occ=0.000000D+00 E= 1.019701D+00 MO Center= -2.6D-01, 3.2D-01, -1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.371788 1 C py 35 1.970343 2 Cl s 72 1.971198 3 Cl s 11 -1.900260 1 C px 14 1.697162 1 C s 10 -1.424163 1 C s 13 -1.267382 1 C pz 51 -1.243033 2 Cl s 88 -1.242761 3 Cl s 99 0.949382 3 Cl dxy Vector 66 Occ=0.000000D+00 E= 1.026741D+00 MO Center= -5.1D-01, 6.4D-01, -3.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.029886 1 C pz 12 1.644314 1 C py 105 1.139761 4 H s 115 -1.116250 5 H s 106 0.977255 4 H s 116 -0.964975 5 H s 112 -0.842803 4 H py 123 -0.764281 5 H pz 100 0.720045 3 Cl dxz 87 -0.613738 3 Cl pz Vector 67 Occ=0.000000D+00 E= 1.084707D+00 MO Center= -4.3D-01, 5.3D-01, -2.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.599211 4 H s 115 -2.600938 5 H s 13 2.142643 1 C pz 26 -1.770801 1 C dxz 17 -1.722946 1 C pz 28 1.514629 1 C dyz 27 1.210618 1 C dyy 29 -1.213119 1 C dzz 12 1.189154 1 C py 107 -1.177283 4 H s Vector 68 Occ=0.000000D+00 E= 1.137175D+00 MO Center= -6.9D-01, 8.5D-01, -4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.320345 1 C px 24 -1.028414 1 C dxx 111 -1.032100 4 H px 121 -1.030704 5 H px 28 -0.889598 1 C dyz 12 0.784827 1 C py 27 0.760600 1 C dyy 51 -0.649722 2 Cl s 25 0.645038 1 C dxy 122 -0.639442 5 H py Vector 69 Occ=0.000000D+00 E= 1.154038D+00 MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.427307 1 C s 35 -4.593032 2 Cl s 72 -4.592593 3 Cl s 14 3.966090 1 C s 29 -3.311040 1 C dzz 6 -3.245402 1 C s 28 -2.215523 1 C dyz 12 -2.118812 1 C py 105 2.001878 4 H s 115 2.005843 5 H s Vector 70 Occ=0.000000D+00 E= 1.250923D+00 MO Center= -4.2D-01, 5.2D-01, -2.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.608136 2 Cl s 72 -4.609825 3 Cl s 11 4.352797 1 C px 12 2.692169 1 C py 85 1.631736 3 Cl px 24 1.604042 1 C dxx 13 -1.493559 1 C pz 49 1.449046 2 Cl py 28 1.358846 1 C dyz 51 -1.304298 2 Cl s Vector 71 Occ=0.000000D+00 E= 1.271656D+00 MO Center= -4.6D-01, 5.6D-01, -3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.522671 1 C dxz 25 1.402864 1 C dxy 28 1.091207 1 C dyz 121 -0.923384 5 H px 111 0.917719 4 H px 27 0.865296 1 C dyy 29 -0.869064 1 C dzz 100 0.818026 3 Cl dxz 112 0.570072 4 H py 122 -0.565420 5 H py Vector 72 Occ=0.000000D+00 E= 1.314744D+00 MO Center= -5.3D-01, 6.6D-01, -3.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.253958 1 C dyz 25 2.044737 1 C dxy 10 1.497583 1 C s 112 1.334612 4 H py 123 -1.160628 5 H pz 26 -1.134910 1 C dxz 12 -1.067952 1 C py 35 -1.037145 2 Cl s 72 -1.036634 3 Cl s 11 0.861757 1 C px Vector 73 Occ=0.000000D+00 E= 1.420853D+00 MO Center= -6.8D-01, 8.4D-01, -4.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.537453 4 H s 115 -3.513254 5 H s 13 3.394315 1 C pz 106 2.381720 4 H s 116 -2.366695 5 H s 113 2.156402 4 H pz 9 1.979762 1 C pz 12 1.871942 1 C py 122 1.842321 5 H py 26 -1.779647 1 C dxz Vector 74 Occ=0.000000D+00 E= 1.446301D+00 MO Center= -3.2D-01, 3.9D-01, -2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.227610 1 C s 14 -7.478997 1 C s 6 -6.939132 1 C s 29 -5.592578 1 C dzz 27 -5.035429 1 C dyy 24 -4.567962 1 C dxx 115 3.299106 5 H s 105 3.279260 4 H s 113 1.966992 4 H pz 122 -1.628825 5 H py Vector 75 Occ=0.000000D+00 E= 1.515571D+00 MO Center= -7.9D-01, 9.8D-01, -5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.152334 1 C s 14 6.720671 1 C s 106 -3.207969 4 H s 116 -3.214708 5 H s 51 -2.902673 2 Cl s 88 -2.904299 3 Cl s 24 -2.357636 1 C dxx 105 -1.898792 4 H s 115 -1.907750 5 H s 12 1.764624 1 C py Vector 76 Occ=0.000000D+00 E= 1.747446D+00 MO Center= 1.4D-01, -1.8D-01, 9.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.226803 2 Cl s 72 -11.206258 3 Cl s 51 -4.550044 2 Cl s 88 4.541905 3 Cl s 64 -3.583045 2 Cl dyy 66 -3.572596 2 Cl dzz 98 3.568920 3 Cl dxx 103 3.553693 3 Cl dzz 61 -3.520258 2 Cl dxx 101 3.534968 3 Cl dyy Vector 77 Occ=0.000000D+00 E= 1.792358D+00 MO Center= 1.1D-01, -1.4D-01, 7.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 11.481138 2 Cl s 72 11.499945 3 Cl s 14 7.617865 1 C s 10 -7.478534 1 C s 51 -4.427834 2 Cl s 88 -4.435548 3 Cl s 6 3.952056 1 C s 98 -3.704714 3 Cl dxx 64 -3.612707 2 Cl dyy 61 -3.501056 2 Cl dxx Vector 78 Occ=0.000000D+00 E= 2.257464D+00 MO Center= 1.2D-01, -1.5D-01, 8.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.433982 2 Cl px 42 1.313456 2 Cl px 83 -1.285030 3 Cl py 80 1.195243 3 Cl py 48 0.896632 2 Cl px 86 0.844063 3 Cl py 84 0.713554 3 Cl pz 81 -0.663688 3 Cl pz 51 0.594397 2 Cl s 88 -0.594947 3 Cl s Vector 79 Occ=0.000000D+00 E= 2.269677D+00 MO Center= 5.6D-02, -6.9D-02, 3.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -1.229875 2 Cl pz 84 -1.229076 3 Cl pz 44 1.138738 2 Cl pz 81 1.138039 3 Cl pz 107 -0.949132 4 H s 117 0.949111 5 H s 17 -0.697857 1 C pz 50 0.685255 2 Cl pz 46 -0.681627 2 Cl py 83 -0.682209 3 Cl py Vector 80 Occ=0.000000D+00 E= 2.313750D+00 MO Center= 1.2D-01, -1.5D-01, 8.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.228339 2 Cl px 83 1.184368 3 Cl py 42 1.138474 2 Cl px 80 -1.083914 3 Cl py 14 1.000662 1 C s 48 0.699960 2 Cl px 86 -0.673043 3 Cl py 84 -0.654911 3 Cl pz 81 0.599422 3 Cl pz 46 0.510596 2 Cl py Vector 81 Occ=0.000000D+00 E= 2.325343D+00 MO Center= 1.9D-01, -2.3D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 1.314491 2 Cl pz 84 -1.315904 3 Cl pz 44 -1.164602 2 Cl pz 81 1.165918 3 Cl pz 50 -0.762809 2 Cl pz 87 0.763709 3 Cl pz 46 0.729369 2 Cl py 83 -0.728132 3 Cl py 43 -0.646263 2 Cl py 80 0.645100 3 Cl py Vector 82 Occ=0.000000D+00 E= 2.360497D+00 MO Center= 8.1D-02, -1.0D-01, 5.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.483540 3 Cl px 46 1.265737 2 Cl py 79 -1.176707 3 Cl px 43 -1.008473 2 Cl py 11 0.940990 1 C px 47 -0.701311 2 Cl pz 85 -0.625933 3 Cl px 12 0.581850 1 C py 44 0.558708 2 Cl pz 15 -0.538524 1 C px Vector 83 Occ=0.000000D+00 E= 2.375935D+00 MO Center= 1.4D-01, -1.7D-01, 9.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.951849 3 Cl dyz 59 0.675350 2 Cl dyz 102 -0.632285 3 Cl dyz 46 -0.517357 2 Cl py 83 -0.516910 3 Cl py 60 0.511801 2 Cl dzz 105 -0.507559 4 H s 55 -0.494615 2 Cl dxx 25 0.447303 1 C dxy 97 0.446440 3 Cl dzz Vector 84 Occ=0.000000D+00 E= 2.376241D+00 MO Center= 1.1D-01, -1.3D-01, 7.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -1.081410 5 H s 105 1.024693 4 H s 57 -0.911558 2 Cl dxz 17 -0.892258 1 C pz 96 0.683558 3 Cl dyz 116 0.641144 5 H s 106 -0.610134 4 H s 63 0.592471 2 Cl dxz 13 0.538802 1 C pz 16 -0.512517 1 C py Vector 85 Occ=0.000000D+00 E= 2.388790D+00 MO Center= 6.2D-02, -8.2D-02, 4.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.091437 2 Cl dxz 63 -0.698597 2 Cl dxz 96 0.678787 3 Cl dyz 56 0.606766 2 Cl dxy 95 0.544498 3 Cl dyy 97 -0.544020 3 Cl dzz 102 -0.442189 3 Cl dyz 47 0.427700 2 Cl pz 84 -0.428009 3 Cl pz 62 -0.388469 2 Cl dxy Vector 86 Occ=0.000000D+00 E= 2.399657D+00 MO Center= 1.0D-01, -1.2D-01, 6.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.072241 3 Cl dyz 102 -0.717175 3 Cl dyz 56 -0.661640 2 Cl dxy 59 -0.663104 2 Cl dyz 51 -0.540556 2 Cl s 88 0.540605 3 Cl s 62 0.519443 2 Cl dxy 55 0.437668 2 Cl dxx 60 -0.431573 2 Cl dzz 65 0.392408 2 Cl dyz Vector 87 Occ=0.000000D+00 E= 2.442434D+00 MO Center= -3.2D-02, 4.1D-02, -2.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.364678 1 C s 35 -2.430442 2 Cl s 72 -2.428427 3 Cl s 14 -2.155621 1 C s 82 -1.225551 3 Cl px 6 -1.163941 1 C s 24 -1.080001 1 C dxx 85 1.021583 3 Cl px 46 1.009591 2 Cl py 79 0.983674 3 Cl px Vector 88 Occ=0.000000D+00 E= 2.473599D+00 MO Center= 9.8D-02, -1.2D-01, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.173188 3 Cl dxz 100 -0.999931 3 Cl dxz 59 0.676669 2 Cl dyz 93 0.651036 3 Cl dxy 26 -0.617544 1 C dxz 65 -0.578685 2 Cl dyz 99 -0.554875 3 Cl dxy 58 0.542091 2 Cl dyy 60 -0.541976 2 Cl dzz 64 -0.463190 2 Cl dyy Vector 89 Occ=0.000000D+00 E= 2.545692D+00 MO Center= 6.2D-02, -8.0D-02, 4.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.875209 1 C s 35 -1.233210 2 Cl s 72 -1.232767 3 Cl s 99 0.987923 3 Cl dxy 93 -0.982643 3 Cl dxy 61 0.748490 2 Cl dxx 65 0.715073 2 Cl dyz 14 -0.707359 1 C s 59 -0.706938 2 Cl dyz 25 0.683538 1 C dxy Vector 90 Occ=0.000000D+00 E= 2.568844D+00 MO Center= -3.0D-02, 3.9D-02, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 1.105167 3 Cl dxz 105 1.007172 4 H s 115 -1.005218 5 H s 100 -0.970320 3 Cl dxz 106 -0.640886 4 H s 116 0.640459 5 H s 9 0.629867 1 C pz 59 -0.627930 2 Cl dyz 93 0.608584 3 Cl dxy 17 -0.576712 1 C pz Vector 91 Occ=0.000000D+00 E= 2.569146D+00 MO Center= 7.8D-02, -9.3D-02, 5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.102220 3 Cl dxy 99 -0.946763 3 Cl dxy 11 -0.816940 1 C px 56 -0.793178 2 Cl dxy 62 0.705614 2 Cl dxy 94 -0.606595 3 Cl dxz 48 0.592154 2 Cl px 55 -0.560667 2 Cl dxx 100 0.520949 3 Cl dxz 12 -0.506684 1 C py Vector 92 Occ=0.000000D+00 E= 2.675270D+00 MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.529562 4 H s 115 -2.524340 5 H s 13 2.058846 1 C pz 17 -1.342252 1 C pz 12 1.140589 1 C py 107 -1.011360 4 H s 117 1.009870 5 H s 104 -0.971786 4 H s 114 0.970174 5 H s 113 0.763114 4 H pz Vector 93 Occ=0.000000D+00 E= 2.681170D+00 MO Center= 1.7D-02, -2.2D-02, 1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 4.451169 2 Cl s 72 -4.448612 3 Cl s 11 1.769114 1 C px 103 1.329026 3 Cl dzz 101 1.266934 3 Cl dyy 12 1.094993 1 C py 61 -1.092966 2 Cl dxx 34 -1.083055 2 Cl s 71 1.082346 3 Cl s 66 -1.071976 2 Cl dzz Vector 94 Occ=0.000000D+00 E= 2.729634D+00 MO Center= -2.9D-01, 3.6D-01, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.174304 1 C s 35 -2.375453 2 Cl s 72 -2.379822 3 Cl s 105 2.098501 4 H s 115 2.103141 5 H s 10 1.860922 1 C s 51 -1.345915 2 Cl s 88 -1.345039 3 Cl s 12 -1.122997 1 C py 6 -0.990587 1 C s Vector 95 Occ=0.000000D+00 E= 2.927730D+00 MO Center= -3.6D-01, 4.5D-01, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -3.282755 1 C s 10 3.201142 1 C s 105 -3.017786 4 H s 115 -3.018551 5 H s 35 -2.689352 2 Cl s 72 -2.690350 3 Cl s 6 2.024122 1 C s 82 1.687404 3 Cl px 24 1.562296 1 C dxx 46 -1.348959 2 Cl py Vector 96 Occ=0.000000D+00 E= 3.198461D+00 MO Center= -5.4D-01, 6.6D-01, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.574721 4 H s 115 -2.570368 5 H s 13 1.853851 1 C pz 26 -1.134139 1 C dxz 12 1.027253 1 C py 17 -1.001677 1 C pz 28 0.970113 1 C dyz 9 0.788060 1 C pz 27 0.777124 1 C dyy 29 -0.779510 1 C dzz Vector 97 Occ=0.000000D+00 E= 3.299119D+00 MO Center= -3.9D-01, 4.7D-01, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.183797 1 C px 82 1.937087 3 Cl px 72 -1.813957 3 Cl s 35 1.769605 2 Cl s 7 1.677967 1 C px 46 1.608535 2 Cl py 12 1.315046 1 C py 24 1.212764 1 C dxx 98 -1.036189 3 Cl dxx 28 1.011808 1 C dyz Vector 98 Occ=0.000000D+00 E= 3.301553D+00 MO Center= -4.7D-01, 5.9D-01, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 -3.985081 4 H s 115 -3.989066 5 H s 6 3.627380 1 C s 29 2.813080 1 C dzz 10 -2.726619 1 C s 14 -2.223381 1 C s 28 1.795564 1 C dyz 8 1.768337 1 C py 27 1.694110 1 C dyy 12 1.579296 1 C py Vector 99 Occ=0.000000D+00 E= 3.383081D+00 MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.633803 1 C dxz 20 -1.280021 1 C dxz 25 0.906522 1 C dxy 19 -0.710176 1 C dxy 28 0.699325 1 C dyz 100 0.587606 3 Cl dxz 27 0.560210 1 C dyy 29 -0.560475 1 C dzz 22 -0.547930 1 C dyz 21 -0.438888 1 C dyy Vector 100 Occ=0.000000D+00 E= 3.403917D+00 MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.658753 1 C s 19 -1.465207 1 C dxy 25 1.472112 1 C dxy 28 1.143838 1 C dyz 20 0.812750 1 C dxz 26 -0.816509 1 C dxz 22 -0.756834 1 C dyz 51 -0.698925 2 Cl s 88 -0.699048 3 Cl s 12 0.664704 1 C py Vector 101 Occ=0.000000D+00 E= 3.451044D+00 MO Center= -3.9D-01, 4.9D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.297043 1 C s 10 -1.554806 1 C s 8 1.420988 1 C py 82 -1.278773 3 Cl px 51 -1.263195 2 Cl s 88 -1.263841 3 Cl s 7 -1.149788 1 C px 106 -1.051181 4 H s 116 -1.050435 5 H s 46 1.013953 2 Cl py Vector 102 Occ=0.000000D+00 E= 3.502688D+00 MO Center= -3.5D-01, 4.3D-01, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.796060 2 Cl s 72 -1.795344 3 Cl s 98 0.974955 3 Cl dxx 18 -0.913909 1 C dxx 64 -0.814159 2 Cl dyy 22 -0.775061 1 C dyz 51 -0.775790 2 Cl s 88 0.774888 3 Cl s 7 -0.703934 1 C px 21 0.698907 1 C dyy Vector 103 Occ=0.000000D+00 E= 3.542810D+00 MO Center= -4.8D-01, 5.9D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 3.684577 4 H s 115 -3.684727 5 H s 9 3.300907 1 C pz 13 2.430475 1 C pz 8 1.831408 1 C py 113 1.640945 4 H pz 26 -1.537650 1 C dxz 122 1.491253 5 H py 12 1.348483 1 C py 28 1.316805 1 C dyz Vector 104 Occ=0.000000D+00 E= 3.882995D+00 MO Center= -7.9D-01, 9.7D-01, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.776833 4 H py 120 0.711203 5 H pz 13 0.694889 1 C pz 123 -0.634307 5 H pz 112 -0.623711 4 H py 108 -0.444826 4 H px 118 0.444567 5 H px 106 0.440277 4 H s 116 -0.440959 5 H s 9 -0.428172 1 C pz Vector 105 Occ=0.000000D+00 E= 3.960013D+00 MO Center= -7.2D-01, 8.9D-01, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -0.801971 1 C dxz 20 0.768820 1 C dxz 108 0.645873 4 H px 118 -0.644490 5 H px 111 -0.577035 4 H px 121 0.575722 5 H px 25 -0.444913 1 C dxy 19 0.426587 1 C dxy 109 0.399145 4 H py 119 -0.398064 5 H py Vector 106 Occ=0.000000D+00 E= 4.054790D+00 MO Center= -7.7D-01, 9.6D-01, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.305491 1 C px 12 0.809492 1 C py 108 0.750646 4 H px 118 0.751826 5 H px 111 -0.715780 4 H px 121 -0.716809 5 H px 34 -0.687419 2 Cl s 71 0.686244 3 Cl s 35 0.560556 2 Cl s 72 -0.557832 3 Cl s Vector 107 Occ=0.000000D+00 E= 4.092557D+00 MO Center= -7.2D-01, 8.9D-01, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.531729 1 C s 12 0.933476 1 C py 11 -0.758240 1 C px 109 0.734222 4 H py 112 -0.737113 4 H py 120 -0.731256 5 H pz 123 0.717366 5 H pz 25 -0.609495 1 C dxy 19 0.555881 1 C dxy 51 -0.554011 2 Cl s Vector 108 Occ=0.000000D+00 E= 4.485712D+00 MO Center= 6.2D-04, -3.0D-03, 1.6D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.661207 2 Cl s 72 7.652683 3 Cl s 14 4.723271 1 C s 34 4.466640 2 Cl s 71 4.461519 3 Cl s 98 -3.061539 3 Cl dxx 64 -2.998810 2 Cl dyy 61 -2.947048 2 Cl dxx 66 -2.925288 2 Cl dzz 10 -2.901957 1 C s Vector 109 Occ=0.000000D+00 E= 4.557196D+00 MO Center= 1.1D-01, -1.3D-01, 7.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 8.108551 2 Cl s 72 -8.116669 3 Cl s 34 4.736457 2 Cl s 71 -4.741318 3 Cl s 101 3.085884 3 Cl dyy 103 3.097302 3 Cl dzz 61 -3.055291 2 Cl dxx 66 -3.062161 2 Cl dzz 64 -2.978640 2 Cl dyy 98 2.922409 3 Cl dxx Vector 110 Occ=0.000000D+00 E= 4.629663D+00 MO Center= -5.6D-01, 6.9D-01, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.272556 1 C s 35 -2.682716 2 Cl s 72 -2.682149 3 Cl s 10 2.030865 1 C s 34 -1.928007 2 Cl s 71 -1.927946 3 Cl s 106 -1.190466 4 H s 116 -1.190369 5 H s 101 1.082590 3 Cl dyy 103 1.078788 3 Cl dzz Vector 111 Occ=0.000000D+00 E= 5.029774D+00 MO Center= -6.6D-01, 8.2D-01, -4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.298292 1 C pz 105 1.067998 4 H s 115 -1.067856 5 H s 110 0.888126 4 H pz 20 -0.787294 1 C dxz 119 0.743287 5 H py 8 0.720189 1 C py 22 0.674332 1 C dyz 106 -0.602230 4 H s 116 0.602956 5 H s Vector 112 Occ=0.000000D+00 E= 8.722496D+00 MO Center= -4.4D-01, 5.5D-01, -3.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.749562 1 C s 6 6.323093 1 C s 18 -3.201475 1 C dxx 21 -3.201204 1 C dyy 23 -3.201099 1 C dzz 24 -2.703143 1 C dxx 27 -2.695092 1 C dyy 29 -2.686264 1 C dzz 2 -1.824949 1 C s 35 -1.205159 2 Cl s Vector 113 Occ=0.000000D+00 E= 1.434358D+01 MO Center= 1.2D-01, -1.5D-01, 8.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.455416 2 Cl s 35 3.452481 2 Cl s 71 3.452027 3 Cl s 72 3.449044 3 Cl s 32 -2.223074 2 Cl s 69 -2.220888 3 Cl s 55 -1.831007 2 Cl dxx 58 -1.832953 2 Cl dyy 60 -1.831790 2 Cl dzz 92 -1.832760 3 Cl dxx Vector 114 Occ=0.000000D+00 E= 1.437439D+01 MO Center= 1.3D-01, -1.5D-01, 8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.506146 2 Cl s 72 -3.509544 3 Cl s 34 3.458012 2 Cl s 71 -3.461422 3 Cl s 32 -2.222137 2 Cl s 69 2.224321 3 Cl s 55 -1.841141 2 Cl dxx 58 -1.845406 2 Cl dyy 60 -1.841261 2 Cl dzz 92 1.850054 3 Cl dxx Vector 115 Occ=0.000000D+00 E= 2.588485D+01 MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.315003 2 Cl px 36 2.293031 2 Cl px 77 2.127881 3 Cl py 74 2.107725 3 Cl py 42 -1.627858 2 Cl px 80 -1.496616 3 Cl py 78 -1.180222 3 Cl pz 75 -1.169042 3 Cl pz 45 0.856115 2 Cl px 81 0.830093 3 Cl pz Vector 116 Occ=0.000000D+00 E= 2.594460D+01 MO Center= 1.2D-01, -1.5D-01, 8.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.132286 2 Cl pz 78 2.131944 3 Cl pz 38 2.113303 2 Cl pz 75 2.112964 3 Cl pz 44 -1.506658 2 Cl pz 81 -1.506413 3 Cl pz 40 1.182619 2 Cl py 77 1.182224 3 Cl py 37 1.172090 2 Cl py 74 1.171698 3 Cl py Vector 117 Occ=0.000000D+00 E= 2.602273D+01 MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.136631 2 Cl pz 78 -2.136835 3 Cl pz 38 2.119286 2 Cl pz 75 -2.119488 3 Cl pz 44 -1.521366 2 Cl pz 81 1.521508 3 Cl pz 40 1.184952 2 Cl py 77 -1.185593 3 Cl py 37 1.175333 2 Cl py 74 -1.175968 3 Cl py Vector 118 Occ=0.000000D+00 E= 2.605560D+01 MO Center= 1.3D-01, -1.6D-01, 8.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.165669 2 Cl px 36 2.148764 2 Cl px 77 -2.116785 3 Cl py 74 -2.100237 3 Cl py 42 -1.545467 2 Cl px 80 1.510307 3 Cl py 78 1.174208 3 Cl pz 75 1.165028 3 Cl pz 40 -0.993400 2 Cl py 37 -0.985572 2 Cl py Vector 119 Occ=0.000000D+00 E= 2.688150D+01 MO Center= 1.1D-01, -1.3D-01, 7.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.502223 3 Cl px 76 2.501487 3 Cl px 37 2.081850 2 Cl py 40 2.081236 2 Cl py 79 -1.924740 3 Cl px 43 -1.601108 2 Cl py 82 1.383281 3 Cl px 38 -1.154705 2 Cl pz 41 -1.154364 2 Cl pz 46 1.147264 2 Cl py Vector 120 Occ=0.000000D+00 E= 2.730660D+01 MO Center= 1.2D-01, -1.4D-01, 7.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.507110 3 Cl px 76 2.498135 3 Cl px 37 -1.961695 2 Cl py 79 -1.964766 3 Cl px 40 -1.954616 2 Cl py 43 1.538408 2 Cl py 82 1.445184 3 Cl px 36 -1.175667 2 Cl px 39 -1.171641 2 Cl px 46 -1.137945 2 Cl py Vector 121 Occ=0.000000D+00 E= 3.468488D+01 MO Center= -4.5D-01, 5.6D-01, -3.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.127113 1 C s 6 5.234997 1 C s 2 -4.456732 1 C s 24 -3.065759 1 C dxx 27 -2.971767 1 C dyy 29 -2.871598 1 C dzz 18 -2.723856 1 C dxx 21 -2.705616 1 C dyy 23 -2.684536 1 C dzz 1 2.526330 1 C s Vector 122 Occ=0.000000D+00 E= 2.213350D+02 MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399318 2 Cl s 68 1.398955 3 Cl s 32 -1.247570 2 Cl s 69 -1.247246 3 Cl s 30 -1.099842 2 Cl s 67 -1.099557 3 Cl s 35 0.783413 2 Cl s 72 0.783209 3 Cl s 34 0.775459 2 Cl s 71 0.775258 3 Cl s Vector 123 Occ=0.000000D+00 E= 2.213582D+02 MO Center= 1.2D-01, -1.5D-01, 8.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.399141 2 Cl s 68 -1.399504 3 Cl s 32 -1.248295 2 Cl s 69 1.248619 3 Cl s 30 -1.099595 2 Cl s 67 1.099881 3 Cl s 35 0.788761 2 Cl s 72 -0.788964 3 Cl s 34 0.775143 2 Cl s 71 -0.775345 3 Cl s Final MO vectors ---------------- global array: alpha evecs[1:123,1:123], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 0.00000 0.56518 -0.00006 -0.00007 -0.00004 2 -0.00001 -0.00001 0.45568 0.00001 0.00002 -0.00004 3 0.00000 -0.00001 0.00093 -0.00001 0.00007 -0.00004 4 0.00001 0.00000 -0.00115 -0.00006 -0.00002 -0.00009 5 -0.00000 -0.00000 0.00064 0.00004 0.00001 0.00005 6 -0.00024 -0.00025 0.02393 0.00182 0.00215 0.00014 7 0.00003 -0.00000 -0.00173 -0.00028 0.00019 -0.00005 8 -0.00000 -0.00002 0.00214 -0.00013 0.00017 -0.00009 9 0.00000 0.00001 -0.00118 0.00007 -0.00009 0.00005 10 0.00063 0.00065 0.05184 -0.00451 -0.00535 -0.00012 11 -0.00001 0.00012 -0.00160 0.00008 -0.00085 0.00016 12 -0.00011 -0.00003 0.00198 0.00076 0.00032 0.00010 13 0.00006 0.00002 -0.00110 -0.00042 -0.00018 -0.00006 14 -0.00048 -0.00050 0.00013 0.00391 0.00463 -0.00036 15 0.00012 -0.00026 0.00099 -0.00112 0.00210 0.00001 16 0.00021 -0.00002 -0.00122 -0.00175 0.00004 0.00008 17 -0.00011 0.00001 0.00068 0.00097 -0.00002 -0.00004 18 -0.00001 -0.00002 -0.00945 0.00008 0.00019 0.00002 19 -0.00000 -0.00000 -0.00011 0.00006 0.00001 0.00004 20 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00002 21 -0.00002 -0.00002 -0.00933 0.00015 0.00010 0.00007 22 -0.00000 -0.00000 0.00024 -0.00007 0.00000 -0.00005 23 -0.00002 -0.00002 -0.00918 0.00010 0.00010 0.00004 24 -0.00016 -0.00016 -0.01687 0.00118 0.00143 0.00012 25 0.00002 0.00001 -0.00146 -0.00008 -0.00012 -0.00009 26 -0.00001 -0.00001 0.00081 0.00005 0.00006 0.00005 27 -0.00017 -0.00018 -0.01576 0.00127 0.00149 0.00002 28 -0.00002 -0.00002 0.00189 0.00011 0.00016 0.00008 29 -0.00018 -0.00019 -0.01458 0.00134 0.00159 0.00007 30 0.41172 0.00837 -0.00001 -0.12136 -0.01032 0.00067 31 0.65370 0.01329 -0.00002 -0.32690 -0.02780 0.00183 32 0.01554 0.00031 0.00006 0.50149 0.04265 -0.00298 33 -0.00306 -0.00006 0.00004 0.60775 0.05165 -0.00335 34 -0.00295 -0.00007 0.00119 0.02355 0.00206 0.00044 35 -0.00292 -0.00006 -0.00348 0.02259 0.00205 -0.00030 36 0.00005 0.00000 0.00001 0.00223 0.00018 0.46494 37 0.00012 0.00001 -0.00004 0.00509 0.00041 0.99620 38 -0.00006 -0.00000 0.00002 -0.00281 -0.00022 -0.55296 39 0.00003 0.00000 0.00002 0.00056 0.00004 0.12484 40 0.00007 0.00001 -0.00002 0.00127 0.00009 0.26748 41 -0.00004 -0.00000 0.00001 -0.00070 -0.00005 -0.14847 42 -0.00004 -0.00001 0.00000 0.00036 0.00008 0.02053 43 -0.00008 -0.00001 0.00015 0.00082 0.00014 0.04398 44 0.00005 0.00001 -0.00008 -0.00045 -0.00008 -0.02441 45 0.00003 0.00001 0.00041 -0.00022 -0.00011 -0.00067 46 0.00007 0.00003 0.00071 -0.00052 -0.00022 -0.00142 47 -0.00004 -0.00001 -0.00040 0.00029 0.00012 0.00079 48 -0.00007 -0.00001 -0.00046 0.00048 0.00010 0.00015 49 -0.00016 -0.00002 -0.00095 0.00101 0.00020 0.00036 50 0.00009 0.00001 0.00053 -0.00056 -0.00011 -0.00020 51 0.00088 -0.00011 -0.00318 -0.00742 0.00036 0.00032 52 0.00011 -0.00001 -0.00026 -0.00092 0.00002 -0.00001 53 0.00025 -0.00003 -0.00060 -0.00205 0.00009 -0.00005 54 -0.00014 0.00002 0.00033 0.00114 -0.00005 0.00003 55 0.00168 0.00003 0.00006 0.00595 0.00050 -0.00027 56 0.00000 -0.00000 0.00006 0.00065 0.00007 0.00064 57 -0.00000 0.00000 -0.00003 -0.00036 -0.00004 -0.00035 58 0.00169 0.00003 0.00016 0.00650 0.00054 0.00029 59 -0.00000 0.00000 -0.00008 -0.00083 -0.00008 -0.00078 60 0.00168 0.00003 0.00011 0.00598 0.00049 -0.00020 61 0.00117 0.00003 0.00078 -0.00882 -0.00083 0.00011 62 0.00000 0.00002 0.00021 -0.00023 -0.00017 -0.00008 63 -0.00000 -0.00001 -0.00012 0.00013 0.00010 0.00005 64 0.00118 0.00003 0.00088 -0.00904 -0.00087 0.00005 65 -0.00000 -0.00002 -0.00033 0.00031 0.00016 0.00008 66 0.00117 0.00002 0.00068 -0.00885 -0.00077 0.00010 67 -0.00837 0.41172 -0.00001 0.01032 -0.12136 -0.00001 68 -0.01329 0.65370 -0.00002 0.02780 -0.32690 -0.00004 69 -0.00032 0.01554 0.00006 -0.04264 0.50150 0.00007 70 0.00006 -0.00306 0.00004 -0.05171 0.60774 0.00008 71 0.00005 -0.00295 0.00119 -0.00194 0.02356 -0.00006 72 0.00006 -0.00292 -0.00348 -0.00179 0.02261 -0.00008 73 -0.00000 -0.00014 0.00004 0.00056 -0.00622 0.02649 74 0.00000 -0.00000 -0.00002 0.00002 -0.00015 0.00108 75 -0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00060 76 -0.00000 -0.00009 0.00001 0.00016 -0.00155 0.00712 77 0.00000 -0.00000 -0.00002 0.00001 -0.00004 0.00029 78 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00016 79 0.00001 0.00010 -0.00016 -0.00000 -0.00102 0.00114 80 0.00000 0.00000 0.00005 -0.00001 -0.00003 0.00004 81 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00002 82 -0.00003 -0.00009 -0.00091 0.00016 0.00067 0.00006 83 -0.00000 -0.00000 -0.00010 0.00002 0.00001 0.00002 84 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00001 85 0.00001 0.00019 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-0.34576 0.00004 11 -0.12493 -0.03544 0.05018 12 0.15450 0.04384 0.03102 13 -0.08569 -0.02432 -0.01721 14 -0.20371 0.27082 -0.00004 15 0.11363 0.04119 -0.10418 16 -0.14054 -0.05097 -0.06441 17 0.07794 0.02827 0.03573 18 -2.72386 0.00791 0.00027 19 -0.02194 -0.00010 -0.00017 20 0.01218 0.00005 0.00009 21 -2.70562 0.00830 -0.00021 22 0.03378 0.00127 0.00023 23 -2.68454 0.00909 -0.00006 24 -3.06576 0.07824 0.00692 25 -0.12238 -0.01258 -0.00429 26 0.06790 0.00698 0.00238 27 -2.97177 0.08733 -0.00531 28 0.16050 0.01442 0.00588 29 -2.87160 0.09633 -0.00164 30 -0.00059 -1.09984 -1.09960 31 -0.00175 1.39932 1.39914 32 0.01515 -1.24757 -1.24829 33 0.07268 0.55411 0.55401 34 0.11299 0.77546 0.77514 35 -1.05082 0.78341 0.78876 36 0.07358 -0.00169 -0.00070 37 0.11523 -0.00467 -0.00088 38 -0.06392 0.00259 0.00049 39 0.07128 -0.00143 -0.00066 40 0.11223 -0.00405 -0.00082 41 -0.06225 0.00224 0.00046 42 -0.05246 0.00286 0.00021 43 -0.06990 0.00686 0.00027 44 0.03877 -0.00381 -0.00015 45 0.07607 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0.01995 -0.00007 0.00008 81 -0.01107 0.00004 -0.00005 82 -0.16491 0.01328 0.00328 83 -0.01957 -0.00002 -0.00013 84 0.01086 0.00001 0.00007 85 0.28705 -0.05353 0.04576 86 0.02714 -0.00311 0.00055 87 -0.01507 0.00173 -0.00031 88 -0.37145 -0.20486 0.27136 89 0.05245 0.07135 -0.09227 90 -0.01005 0.00321 -0.00083 91 0.00557 -0.00178 0.00047 92 0.07284 -0.43531 0.43798 93 -0.00266 -0.00015 0.00018 94 0.00147 0.00009 -0.00010 95 0.08660 -0.43465 0.43630 96 0.00474 -0.00029 -0.00016 97 0.08956 -0.43483 0.43620 98 0.27829 -0.31285 0.30393 99 0.00292 -0.00138 -0.00248 100 -0.00162 0.00076 0.00138 101 0.24860 -0.31184 0.31497 102 -0.01537 0.00148 0.00122 103 0.23900 -0.31092 0.31573 104 -0.06144 0.00039 -0.00000 105 -0.17965 -0.04730 0.00001 106 -0.87647 0.01206 -0.00000 107 0.36551 0.01783 -0.00000 108 -0.02284 -0.00089 0.00186 109 0.00046 0.00122 0.00115 110 -0.06575 -0.00040 -0.00064 111 -0.05029 -0.00710 -0.00146 112 -0.01033 -0.00194 -0.00090 113 -0.16522 -0.02421 0.00050 114 -0.06143 0.00039 -0.00000 115 -0.17965 -0.04730 0.00001 116 -0.87646 0.01206 -0.00000 117 0.36551 0.01783 -0.00000 118 -0.02283 -0.00089 0.00186 119 0.05602 0.00098 0.00115 120 0.03442 -0.00082 -0.00064 121 -0.05027 -0.00710 -0.00146 122 0.13469 0.01951 -0.00091 123 0.09624 0.01446 0.00050 center of mass -------------- x = 0.04078456 y = -0.05044005 z = 0.02797457 moments of inertia (a.u.) ------------------ 220.094711772904 -203.582475786811 112.936806422974 -203.582475786811 433.781584836749 88.448629894762 112.936806422974 88.448629894762 544.165318720205 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 1 1 0 0 -0.503677 -0.251838 -0.251838 0.000000 1 0 1 0 0.629342 0.314671 0.314671 0.000000 1 0 0 1 -0.350182 -0.175091 -0.175091 -0.000000 2 2 0 0 -24.289683 -105.484881 -105.484881 186.680079 2 1 1 0 -1.500436 -48.710654 -48.710654 95.920871 2 1 0 1 0.833677 27.022889 27.022889 -53.212100 2 0 2 0 -23.125241 -53.958823 -53.958823 84.792405 2 0 1 1 -0.101660 21.873161 21.873161 -43.847983 2 0 0 2 -23.267981 -26.668780 -26.668780 30.069579 Task times cpu: 30.4s wall: 32.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-C1Cl2H2-97112.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 21 is plotted max element 0.19671077179187213 Task times cpu: 1.1s wall: 1.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-C1Cl2H2-97112.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 22 is plotted max element 0.32975067560429477 Task times cpu: 1.1s wall: 1.2s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 291 291 2.33e+04 2279 8450 0 0 7183 number of processes/call 1.20e+00 1.38e+00 1.05e+00 0.00e+00 0.00e+00 bytes total: 1.17e+08 1.02e+07 5.77e+07 0.00e+00 0.00e+00 5.75e+04 bytes remote: 2.70e+07 3.20e+06 1.17e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1392056 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 80104 29352968 maximum total K-bytes 81 29353 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 32.7s wall: 34.6s # MYMACHINENAME: Eric Bylaska - we23441.emsl.pnl.gov :MYMACHINENAME