Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=48495 datafilename=mo_orbital_nwchemarrows-we23441.out-415830-2019-8-28-19:37:39 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 96024 ######################## # # NWChemJobId: 5d67269f49db9871cf3a2351 # # NWChem Input Generation (tnt_submit5) - The current time is Wed Aug 28 18:12:52 2019 # - adding tag homolumoresubmitjob:48495:homolumoresubmitjob osmiles:NCCl:osmiles to input deck. # # - pubchem_synonyms = ['59067-17-3', 'Chloromethylamine', '1-Chloromethanamine', 'Methanamine, 1-chloro-', 'CTK1E8219', 'DTXSID20591001', 'RAJISUUPOAJLEQ-UHFFFAOYSA-N'] # # - queue_number = 96024 # - mformula = C1Cl1H4N1 # - name = /srv/arrows/Projects/Work/homolumo-48495.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = NCCl # - csmiles = NCCl # - InChI = InChI=1S/CH4ClN/c2-1-3/h1,3H2 # - InChIKey = RAJISUUPOAJLEQ-UHFFFAOYSA-N # - pubchem_cid = 17790488 # - pubchem_smiles = C(N)Cl # - pubchem_iupac = chloromethanamine # - pubchem_synonym0 = 59067-17-3 # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - 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 __________________|_ H # / \_ # / \__ # / \_ __ # / \__ __/ # | \_ _/ # / \_ _/ # / # / # / N # / # # # # # H | # | # | # | # | # | # | # # # # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C1Cl1H4N1 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:48495:homolumoresubmitjob osmiles:NCCl:osmiles echo start dft-b3lyp-C1Cl1H4N1-96024 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C 0.205716 0.152848 0.872793 H 0.329837 1.224196 0.964647 N -1.034916 -0.271874 1.361096 Cl 0.499492 -0.149855 -0.981435 H 1.025534 -0.380151 1.336945 H -1.820584 0.214399 0.953435 H -1.177032 -1.269694 1.297507 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) N library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.172000 2.126000 1.750000 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-C1Cl1H4N1-96024.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 17 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C1Cl1H4N1-96024.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 18 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 96024 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we23441 program = /home/bylaska/bin/nwchem date = Wed Aug 28 19:06:03 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-b3lyp-C1Cl1H4N1-96024. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-C1Cl1H4N1-96024.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=b3lyp formula=C1Cl1H4N1 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 0.18103944 0.26298962 0.79536450 2 H 1.0000 0.30516044 1.33433762 0.88721850 3 N 7.0000 -1.05959256 -0.16173238 1.28366750 4 Cl 17.0000 0.47481544 -0.03971338 -1.05886350 5 H 1.0000 1.00085744 -0.27000938 1.25951650 6 H 1.0000 -1.84526056 0.32454062 0.87600650 7 H 1.0000 -1.20170856 -1.15955238 1.22007850 Atomic Mass ----------- C 12.000000 H 1.007825 N 14.003070 Cl 34.968850 Effective nuclear repulsion energy (a.u.) 101.5251656035 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 7 geometry C 0.18103944 0.26298962 0.79536450 H 0.30516044 1.33433762 0.88721850 N -1.05959256 -0.16173238 1.28366750 Cl 0.47481544 -0.03971338 -1.05886350 H 1.00085744 -0.27000938 1.25951650 H -1.84526056 0.32454062 0.87600650 H -1.20170856 -1.15955238 1.22007850 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 C | 2.04547 | 1.08242 3 N | 1 C | 2.64426 | 1.39928 4 Cl | 1 C | 3.59351 | 1.90160 5 H | 1 C | 2.04547 | 1.08242 6 H | 3 N | 1.90846 | 1.00991 7 H | 3 N | 1.90842 | 1.00989 ------------------------------------------------------------------------------ number of included internuclear distances: 6 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 C | 3 N | 111.87 2 H | 1 C | 4 Cl | 102.86 2 H | 1 C | 5 H | 111.35 3 N | 1 C | 4 Cl | 115.40 3 N | 1 C | 5 H | 111.86 4 Cl | 1 C | 5 H | 102.87 1 C | 3 N | 6 H | 113.75 1 C | 3 N | 7 H | 113.75 6 H | 3 N | 7 H | 109.93 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== 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 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-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 N 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C1Cl1H4N1 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 N 6-311++G(2d,2p) 11 29 5s4p2d 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 1.000 1.172 3 7.000 2.126 4 17.000 1.750 5 1.000 1.172 6 1.000 1.172 7 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.34211494 0.49697832 1.50302097 2.096 2 0.57666962 2.52153247 1.67659986 1.172 3 -2.00233960 -0.30562989 2.42577984 2.126 4 0.89727108 -0.07504741 -2.00096187 1.750 5 1.89134632 -0.51024375 2.38014106 1.172 6 -3.48703683 0.61329284 1.65541225 1.172 7 -2.27089989 -2.19123627 2.30561405 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 62, 0 ) 0 2 ( 31, 0 ) 0 3 ( 90, 0 ) 0 4 ( 93, 0 ) 0 5 ( 29, 0 ) 0 6 ( 22, 0 ) 0 7 ( 20, 0 ) 0 number of -cosmo- surface points = 347 molecular surface = 91.557 angstrom**2 molecular volume = 59.327 angstrom**3 G(cav/disp) = 1.318 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 7 No. of electrons : 34 Alpha electrons : 17 Beta electrons : 17 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: 135 number of shells: 61 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 11.0 434 H 0.35 45 13.0 434 N 0.65 49 12.0 434 Cl 1.00 88 13.0 590 Grid pruning is: on Number of quadrature shells: 366 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: -553.45440629 Non-variational initial energy ------------------------------ Total energy = -554.752911 1-e energy = -962.412683 2-e energy = 306.134607 HOMO = -0.347518 LUMO = 0.018095 Time after variat. SCF: 0.9 Time prior to 1st pass: 0.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62252968 Stack Space remaining (MW): 62.26 62258276 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -555.4768629617 -6.57D+02 6.10D-03 1.20D+00 3.9 d= 0,ls=0.0,diis 2 -555.4698813832 6.98D-03 5.04D-03 5.80D-01 7.2 d= 0,ls=0.0,diis 3 -555.5133513022 -4.35D-02 1.99D-03 1.95D-01 10.4 d= 0,ls=0.0,diis 4 -555.5374719373 -2.41D-02 2.47D-04 1.79D-03 13.7 d= 0,ls=0.0,diis 5 -555.5376095504 -1.38D-04 1.01D-04 5.47D-04 17.2 Resetting Diis d= 0,ls=0.0,diis 6 -555.5376645048 -5.50D-05 2.62D-05 1.66D-05 20.3 d= 0,ls=0.0,diis 7 -555.5376663498 -1.84D-06 9.19D-06 8.25D-07 23.6 d= 0,ls=0.0,diis 8 -555.5376663349 1.49D-08 4.69D-06 9.09D-07 26.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62251552 Stack Space remaining (MW): 62.26 62258276 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -555.5468770871 -9.21D-03 1.74D-03 3.36D-03 30.7 d= 0,ls=0.0,diis 2 -555.5480875151 -1.21D-03 3.26D-04 1.39D-03 34.5 d= 0,ls=0.0,diis 3 -555.5482336921 -1.46D-04 1.35D-04 4.36D-04 38.3 d= 0,ls=0.0,diis 4 -555.5482820933 -4.84D-05 3.32D-05 3.68D-05 42.2 d= 0,ls=0.0,diis 5 -555.5482858704 -3.78D-06 1.17D-05 4.29D-06 45.9 d= 0,ls=0.0,diis 6 -555.5482863124 -4.42D-07 2.65D-06 4.93D-07 49.7 Total DFT energy = -555.548286312401 One electron energy = -965.639621604723 Coulomb energy = 350.383946613700 Exchange-Corr. energy = -42.089303590022 Nuclear repulsion energy = 101.525165603510 COSMO energy = 0.271526665133 Numeric. integr. density = 33.999998224226 Total iterative time = 48.7s COSMO solvation results ----------------------- gas phase energy = -555.537666334918 sol phase energy = -555.548286312401 (electrostatic) solvation energy = 0.010619977483 ( 6.66 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015373D+02 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.653934 4 Cl s 69 0.411634 4 Cl s Vector 2 Occ=2.000000D+00 E=-1.433305D+01 MO Center= -1.1D+00, -1.6D-01, 1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.559148 3 N s 41 0.457530 3 N s 49 0.042020 3 N s Vector 3 Occ=2.000000D+00 E=-1.026383D+01 MO Center= 1.8D-01, 2.6D-01, 8.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565265 1 C s 2 0.453333 1 C s 10 0.066776 1 C s 6 0.029883 1 C s Vector 4 Occ=2.000000D+00 E=-9.452103D+00 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.612408 4 Cl s 71 0.500735 4 Cl s 70 -0.327278 4 Cl s 69 -0.121772 4 Cl s Vector 5 Occ=2.000000D+00 E=-7.215049D+00 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.204151 4 Cl pz 80 0.325600 4 Cl pz 76 0.205129 4 Cl py 75 -0.171794 4 Cl px 79 0.055466 4 Cl py 83 0.051670 4 Cl pz 78 -0.046453 4 Cl px Vector 6 Occ=2.000000D+00 E=-7.207601D+00 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.118388 4 Cl px 76 0.516294 4 Cl py 78 0.302326 4 Cl px 79 0.139566 4 Cl py 77 0.071608 4 Cl pz 81 0.047370 4 Cl px Vector 7 Occ=2.000000D+00 E=-7.207368D+00 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.101743 4 Cl py 75 -0.492098 4 Cl px 79 0.297824 4 Cl py 77 -0.257890 4 Cl pz 78 -0.133024 4 Cl px 80 -0.069713 4 Cl pz 82 0.046644 4 Cl py Vector 8 Occ=2.000000D+00 E=-9.314575D-01 MO Center= -7.1D-01, -8.4D-02, 9.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.433945 3 N s 6 0.253354 1 C s 49 0.202431 3 N s 41 -0.150689 3 N s 73 0.146573 4 Cl s 40 -0.099053 3 N s 2 -0.091581 1 C s 72 -0.084390 4 Cl s 116 0.070737 6 H s 126 0.070715 7 H s Vector 9 Occ=2.000000D+00 E=-8.186973D-01 MO Center= 2.6D-01, -2.0D-02, -5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.629919 4 Cl s 72 -0.357339 4 Cl s 74 0.276932 4 Cl s 71 -0.198326 4 Cl s 45 -0.191206 3 N s 6 0.108964 1 C s 70 0.097026 4 Cl s 49 -0.092408 3 N s 90 0.085048 4 Cl s 105 0.072211 4 Cl dzz Vector 10 Occ=2.000000D+00 E=-6.672127D-01 MO Center= -8.3D-02, 1.2D-01, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.395278 1 C s 73 -0.265075 4 Cl s 45 -0.157227 3 N s 74 -0.157280 4 Cl s 72 0.152163 4 Cl s 10 0.149276 1 C s 46 0.134469 3 N px 2 -0.132797 1 C s 49 -0.108798 3 N s 31 0.099752 2 H s Vector 11 Occ=2.000000D+00 E=-5.399003D-01 MO Center= -7.1D-01, -5.9D-02, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.238107 3 N py 43 0.168337 3 N py 8 0.159275 1 C py 117 0.157831 6 H s 127 -0.157959 7 H s 51 0.133200 3 N py 116 0.117198 6 H s 126 -0.117252 7 H s 4 0.113929 1 C py 46 -0.103118 3 N px Vector 12 Occ=2.000000D+00 E=-4.834098D-01 MO Center= -3.5D-01, 4.5D-02, 8.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -0.257590 3 N px 7 0.236831 1 C px 42 -0.175641 3 N px 50 -0.168254 3 N px 3 0.166282 1 C px 86 0.121596 4 Cl pz 11 0.118206 1 C px 47 -0.104331 3 N py 117 0.098638 6 H s 127 0.098387 7 H s Vector 13 Occ=2.000000D+00 E=-4.306321D-01 MO Center= 1.3D-01, 6.7D-02, 4.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.323703 4 Cl pz 9 -0.216911 1 C pz 77 -0.207404 4 Cl pz 74 -0.163554 4 Cl s 89 0.154530 4 Cl pz 83 0.151359 4 Cl pz 48 -0.149723 3 N pz 5 -0.139545 1 C pz 13 -0.139997 1 C pz 84 -0.132120 4 Cl px Vector 14 Occ=2.000000D+00 E=-4.191663D-01 MO Center= -1.1D-01, 1.4D-01, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.209947 1 C py 47 -0.167454 3 N py 31 0.166515 2 H s 107 -0.165612 5 H s 4 0.152328 1 C py 12 0.141328 1 C py 85 0.136880 4 Cl py 117 -0.134126 6 H s 127 0.133888 7 H s 30 0.121708 2 H s Vector 15 Occ=2.000000D+00 E=-3.205000D-01 MO Center= 3.7D-01, -3.1D-02, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.446900 4 Cl px 87 0.318726 4 Cl px 75 -0.277873 4 Cl px 85 0.232542 4 Cl py 81 0.208661 4 Cl px 88 0.162187 4 Cl py 86 0.160806 4 Cl pz 14 -0.153339 1 C s 76 -0.145046 4 Cl py 53 0.138876 3 N s Vector 16 Occ=2.000000D+00 E=-3.098292D-01 MO Center= 4.5D-01, 1.0D-03, -8.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.478774 4 Cl py 88 0.343725 4 Cl py 76 -0.297412 4 Cl py 82 0.224170 4 Cl py 84 -0.209126 4 Cl px 87 -0.149997 4 Cl px 75 0.129903 4 Cl px 86 -0.111675 4 Cl pz 81 -0.097913 4 Cl px 31 -0.097098 2 H s Vector 17 Occ=2.000000D+00 E=-2.812110D-01 MO Center= -5.9D-01, -8.5D-02, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.332132 3 N pz 52 0.318989 3 N pz 86 0.235429 4 Cl pz 44 0.228025 3 N pz 84 -0.203386 4 Cl px 49 0.149914 3 N s 77 -0.149506 4 Cl pz 87 -0.144797 4 Cl px 89 0.144588 4 Cl pz 45 0.126681 3 N s Vector 18 Occ=0.000000D+00 E=-1.427947D-02 MO Center= -1.6D-02, 1.5D-01, 7.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.652019 1 C s 90 -1.849903 4 Cl s 109 -1.028245 5 H s 33 -1.005726 2 H s 10 0.889226 1 C s 93 -0.704388 4 Cl pz 17 -0.608985 1 C pz 119 -0.517174 6 H s 129 -0.515497 7 H s 53 -0.433105 3 N s Vector 19 Occ=0.000000D+00 E=-2.495780D-03 MO Center= -4.1D-01, -2.2D-01, -2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.200164 1 C s 17 0.721772 1 C pz 109 -0.627244 5 H s 33 -0.614861 2 H s 93 0.597128 4 Cl pz 119 -0.599244 6 H s 129 -0.594954 7 H s 90 0.496284 4 Cl s 56 -0.310941 3 N pz 13 0.288335 1 C pz Vector 20 Occ=0.000000D+00 E= 1.814067D-02 MO Center= 7.6D-02, 1.7D-01, 7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.494197 1 C s 109 -1.871709 5 H s 33 -1.713963 2 H s 53 -1.533418 3 N s 119 0.931230 6 H s 129 0.866897 7 H s 17 0.511776 1 C pz 10 0.333960 1 C s 15 0.324436 1 C px 93 0.281970 4 Cl pz Vector 21 Occ=0.000000D+00 E= 2.280210D-02 MO Center= -2.0D-01, 2.1D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.800533 2 H s 109 -2.705150 5 H s 16 -1.615220 1 C py 129 -1.357174 7 H s 119 1.308760 6 H s 15 0.689583 1 C px 17 0.348765 1 C pz 92 0.296120 4 Cl py 108 -0.256707 5 H s 32 0.253826 2 H s Vector 22 Occ=0.000000D+00 E= 4.503144D-02 MO Center= -1.9D-02, 1.1D-01, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.487736 1 C s 90 -2.716281 4 Cl s 17 -2.035510 1 C pz 93 -1.536096 4 Cl pz 10 -1.498906 1 C s 15 1.008439 1 C px 109 -0.956014 5 H s 33 -0.949939 2 H s 53 0.682431 3 N s 89 0.598746 4 Cl pz Vector 23 Occ=0.000000D+00 E= 5.838868D-02 MO Center= -4.4D-01, 2.9D-02, 9.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.956240 2 H s 109 -3.936747 5 H s 129 2.567058 7 H s 119 -2.546034 6 H s 16 -1.886691 1 C py 55 0.949990 3 N py 15 0.846378 1 C px 17 0.463119 1 C pz 54 -0.407784 3 N px 92 0.315114 4 Cl py Vector 24 Occ=0.000000D+00 E= 6.913285D-02 MO Center= -2.5D-01, 9.5D-02, 8.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.619361 1 C s 53 -6.950380 3 N s 90 -3.895788 4 Cl s 15 -3.582040 1 C px 16 -1.882190 1 C py 119 -1.686908 6 H s 129 -1.635799 7 H s 17 -1.350634 1 C pz 56 1.107833 3 N pz 54 -1.052496 3 N px Vector 25 Occ=0.000000D+00 E= 8.251895D-02 MO Center= 4.1D-01, 1.0D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.348942 1 C s 17 1.836755 1 C pz 90 1.270010 4 Cl s 53 -1.109564 3 N s 93 -0.986054 4 Cl pz 33 -0.814390 2 H s 109 -0.808827 5 H s 129 -0.559410 7 H s 89 0.555304 4 Cl pz 119 -0.548574 6 H s Vector 26 Occ=0.000000D+00 E= 8.923213D-02 MO Center= 4.4D-01, -5.4D-02, -9.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.657252 4 Cl py 109 0.990885 5 H s 91 -0.931381 4 Cl px 33 -0.776786 2 H s 88 -0.613948 4 Cl py 14 -0.480287 1 C s 87 0.328709 4 Cl px 93 -0.322500 4 Cl pz 16 -0.299815 1 C py 15 0.282687 1 C px Vector 27 Occ=0.000000D+00 E= 8.941614D-02 MO Center= 8.7D-01, 1.2D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.993446 1 C s 91 1.799137 4 Cl px 15 -1.270698 1 C px 33 -1.205653 2 H s 109 -1.012594 5 H s 93 -0.883766 4 Cl pz 92 0.787407 4 Cl py 54 -0.730590 3 N px 17 0.696040 1 C pz 87 -0.529892 4 Cl px Vector 28 Occ=0.000000D+00 E= 1.244138D-01 MO Center= 1.1D+00, 7.3D-01, 1.2D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.093368 1 C s 109 -4.534661 5 H s 33 -4.489963 2 H s 53 -1.996859 3 N s 74 -1.420003 4 Cl s 15 1.349929 1 C px 90 -1.347485 4 Cl s 54 -1.261046 3 N px 32 -1.016759 2 H s 108 -1.009437 5 H s Vector 29 Occ=0.000000D+00 E= 1.340106D-01 MO Center= -1.9D-01, 1.0D-01, 7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.798847 1 C py 33 -6.473104 2 H s 109 6.459450 5 H s 15 -2.937994 1 C px 55 -1.850934 3 N py 119 -1.691607 6 H s 129 1.677162 7 H s 17 -1.563126 1 C pz 118 1.170058 6 H s 128 -1.167865 7 H s Vector 30 Occ=0.000000D+00 E= 1.392969D-01 MO Center= -7.5D-01, -1.5D-01, 7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 6.483875 4 Cl s 14 -5.867167 1 C s 53 -3.680605 3 N s 93 2.513428 4 Cl pz 56 1.626547 3 N pz 74 -1.625921 4 Cl s 17 1.492084 1 C pz 49 1.461087 3 N s 119 1.061157 6 H s 129 1.041674 7 H s Vector 31 Occ=0.000000D+00 E= 1.473306D-01 MO Center= -4.3D-01, -1.7D-01, 7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.993735 1 C s 90 -10.265528 4 Cl s 53 -4.787082 3 N s 93 -3.866993 4 Cl pz 17 -3.600869 1 C pz 74 2.481986 4 Cl s 33 -2.197436 2 H s 109 -2.153934 5 H s 129 1.349430 7 H s 119 1.313870 6 H s Vector 32 Occ=0.000000D+00 E= 1.630821D-01 MO Center= -1.3D+00, -2.8D-01, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.541569 1 C s 90 -5.569649 4 Cl s 17 -3.282742 1 C pz 54 -2.593691 3 N px 10 2.579964 1 C s 56 2.185835 3 N pz 93 -1.901607 4 Cl pz 53 -1.821909 3 N s 129 -1.682211 7 H s 119 -1.661234 6 H s Vector 33 Occ=0.000000D+00 E= 1.712030D-01 MO Center= -1.1D-01, 2.2D-01, 1.1D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -3.775472 3 N py 16 3.524383 1 C py 108 2.035962 5 H s 32 -2.006591 2 H s 128 -1.788424 7 H s 118 1.758199 6 H s 54 1.649804 3 N px 12 1.617533 1 C py 15 -1.524878 1 C px 119 1.299624 6 H s Vector 34 Occ=0.000000D+00 E= 1.767926D-01 MO Center= -5.4D-01, 6.3D-02, 1.3D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -2.608450 6 H s 128 2.596789 7 H s 55 2.514536 3 N py 108 2.012206 5 H s 32 -1.981836 2 H s 16 1.749546 1 C py 119 -1.606975 6 H s 129 1.600053 7 H s 109 1.342532 5 H s 33 -1.324707 2 H s Vector 35 Occ=0.000000D+00 E= 2.014617D-01 MO Center= -4.4D-01, 8.1D-02, 9.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.660965 1 C s 90 -3.445338 4 Cl s 32 -2.509127 2 H s 108 -2.418420 5 H s 118 2.204775 6 H s 128 2.146038 7 H s 17 -1.946830 1 C pz 10 1.877624 1 C s 15 1.601417 1 C px 53 -1.586883 3 N s Vector 36 Occ=0.000000D+00 E= 2.034038D-01 MO Center= -8.2D-01, -1.8D-01, 9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.936847 2 H s 109 -3.859430 5 H s 119 -2.631149 6 H s 129 2.620523 7 H s 16 -2.501012 1 C py 55 1.516406 3 N py 128 -1.241631 7 H s 51 -1.201049 3 N py 118 1.115331 6 H s 108 1.053984 5 H s Vector 37 Occ=0.000000D+00 E= 2.337471D-01 MO Center= -1.1D-01, 2.5D-01, 1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.202105 1 C s 53 -16.089800 3 N s 15 -4.738403 1 C px 10 4.454531 1 C s 54 -4.157840 3 N px 49 2.844215 3 N s 90 -2.350916 4 Cl s 119 -1.751412 6 H s 129 -1.752643 7 H s 17 1.711465 1 C pz Vector 38 Occ=0.000000D+00 E= 2.571263D-01 MO Center= -6.5D-01, -1.3D-01, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 10.223336 3 N s 90 -9.638964 4 Cl s 14 8.391647 1 C s 118 -4.572791 6 H s 128 -4.573560 7 H s 10 -3.987924 1 C s 17 -3.576957 1 C pz 49 3.592071 3 N s 93 -3.048189 4 Cl pz 11 2.206301 1 C px Vector 39 Occ=0.000000D+00 E= 2.807067D-01 MO Center= 2.4D-01, 3.0D-01, 8.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 30.657557 1 C s 90 -12.027220 4 Cl s 53 -8.169962 3 N s 10 5.994968 1 C s 32 -4.286530 2 H s 108 -4.280616 5 H s 33 -3.556627 2 H s 109 -3.566511 5 H s 17 -3.470950 1 C pz 93 -3.196787 4 Cl pz Vector 40 Occ=0.000000D+00 E= 3.901083D-01 MO Center= 3.8D-01, 8.3D-02, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.121348 1 C py 33 -2.498470 2 H s 109 2.503857 5 H s 32 -1.810129 2 H s 108 1.818818 5 H s 15 -1.789617 1 C px 55 -1.511562 3 N py 92 -1.129299 4 Cl py 17 -0.951979 1 C pz 104 -0.721950 4 Cl dyz Vector 41 Occ=0.000000D+00 E= 3.941390D-01 MO Center= 5.7D-01, -1.4D-01, -1.7D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -4.058958 1 C s 10 3.817757 1 C s 89 -3.079638 4 Cl pz 74 -2.740387 4 Cl s 53 2.166337 3 N s 93 2.144206 4 Cl pz 90 1.380928 4 Cl s 6 -1.241449 1 C s 13 -0.995060 1 C pz 118 -0.932504 6 H s Vector 42 Occ=0.000000D+00 E= 4.331535D-01 MO Center= 1.0D-01, 3.8D-02, -2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.976391 1 C s 10 9.950182 1 C s 90 -4.669937 4 Cl s 6 -3.221157 1 C s 53 -2.962382 3 N s 49 -2.406707 3 N s 54 -1.991333 3 N px 32 -1.973935 2 H s 108 -1.982011 5 H s 27 -1.796208 1 C dyy Vector 43 Occ=0.000000D+00 E= 4.466096D-01 MO Center= 4.4D-01, 6.3D-02, -5.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.820955 1 C s 49 -3.463236 3 N s 10 2.808404 1 C s 90 -1.832855 4 Cl s 53 1.656592 3 N s 118 -1.262503 6 H s 33 -1.162999 2 H s 128 -1.163415 7 H s 11 -1.138155 1 C px 109 -1.063184 5 H s Vector 44 Occ=0.000000D+00 E= 4.480451D-01 MO Center= 3.6D-01, 5.8D-02, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.467422 1 C py 128 1.296551 7 H s 118 -1.215086 6 H s 109 1.154455 5 H s 33 -1.073514 2 H s 88 0.912831 4 Cl py 92 -0.790053 4 Cl py 101 0.764618 4 Cl dxy 108 0.757183 5 H s 55 0.717176 3 N py Vector 45 Occ=0.000000D+00 E= 4.564052D-01 MO Center= 1.6D-01, -4.2D-03, -3.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 2.247631 5 H s 32 -2.228116 2 H s 16 2.211374 1 C py 109 1.814347 5 H s 33 -1.802150 2 H s 88 -1.715382 4 Cl py 128 1.609308 7 H s 118 -1.600302 6 H s 12 1.051242 1 C py 15 -0.960448 1 C px Vector 46 Occ=0.000000D+00 E= 4.666326D-01 MO Center= 2.5D-02, -5.0D-02, -2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.855844 1 C s 90 -5.742043 4 Cl s 10 4.889620 1 C s 53 -4.011458 3 N s 74 2.290292 4 Cl s 32 -2.062513 2 H s 108 -2.068390 5 H s 13 -1.722505 1 C pz 6 -1.705736 1 C s 93 -1.422153 4 Cl pz Vector 47 Occ=0.000000D+00 E= 4.804832D-01 MO Center= -1.2D-01, 7.0D-03, 3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.659706 6 H s 128 -2.303724 7 H s 55 -1.908136 3 N py 32 1.487776 2 H s 108 -1.405525 5 H s 109 1.267511 5 H s 33 -1.130822 2 H s 88 -0.879601 4 Cl py 12 -0.857119 1 C py 117 -0.830002 6 H s Vector 48 Occ=0.000000D+00 E= 4.812777D-01 MO Center= 3.7D-01, 1.8D-01, -1.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 5.844547 3 N s 10 -3.335909 1 C s 14 2.655883 1 C s 90 -2.375963 4 Cl s 128 -2.147802 7 H s 118 -1.685259 6 H s 87 1.635414 4 Cl px 56 -1.238318 3 N pz 15 1.134733 1 C px 6 1.044069 1 C s Vector 49 Occ=0.000000D+00 E= 5.196272D-01 MO Center= 2.9D-01, 1.1D-01, -5.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.000063 1 C s 74 -7.038581 4 Cl s 53 -4.972373 3 N s 10 3.382049 1 C s 73 2.637646 4 Cl s 54 -2.442405 3 N px 90 2.426180 4 Cl s 33 -1.953525 2 H s 109 -1.946331 5 H s 11 -1.783381 1 C px Vector 50 Occ=0.000000D+00 E= 5.403869D-01 MO Center= 2.5D-01, 2.2D-01, 4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.092870 4 Cl s 10 -5.084527 1 C s 108 3.120604 5 H s 32 3.104859 2 H s 73 -2.576797 4 Cl s 11 -2.440031 1 C px 14 -1.620440 1 C s 105 -1.555586 4 Cl dzz 6 1.515016 1 C s 103 -1.493268 4 Cl dyy Vector 51 Occ=0.000000D+00 E= 5.607143D-01 MO Center= 2.4D-01, 2.0D-01, 1.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.332725 1 C s 14 9.938262 1 C s 53 -6.228220 3 N s 6 -5.455131 1 C s 90 -4.481728 4 Cl s 29 -3.004117 1 C dzz 108 -3.012610 5 H s 24 -2.868954 1 C dxx 27 -2.848102 1 C dyy 54 -2.847035 3 N px Vector 52 Occ=0.000000D+00 E= 5.616359D-01 MO Center= -4.9D-02, 3.0D-01, 7.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.339823 1 C py 33 2.371409 2 H s 32 -2.322879 2 H s 109 -2.252616 5 H s 108 1.769534 5 H s 10 1.752738 1 C s 16 -1.512091 1 C py 11 -1.468136 1 C px 31 -1.099932 2 H s 107 1.030452 5 H s Vector 53 Occ=0.000000D+00 E= 5.868674D-01 MO Center= -7.1D-01, -5.5D-02, 1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.801616 6 H s 128 -2.726340 7 H s 32 -2.043315 2 H s 108 2.001460 5 H s 55 -1.843043 3 N py 16 1.792697 1 C py 12 0.905149 1 C py 117 -0.839189 6 H s 127 0.836030 7 H s 119 -0.794003 6 H s Vector 54 Occ=0.000000D+00 E= 5.923550D-01 MO Center= -6.0D-01, -7.2D-02, 8.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.651455 3 N s 53 5.083903 3 N s 128 -3.776088 7 H s 118 -3.720993 6 H s 74 -2.671531 4 Cl s 13 -2.147409 1 C pz 11 2.133061 1 C px 10 -2.033098 1 C s 45 -1.660359 3 N s 56 -1.089116 3 N pz Vector 55 Occ=0.000000D+00 E= 6.302302D-01 MO Center= -8.8D-01, -2.8D-01, 4.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 7.679655 3 N s 118 -3.239934 6 H s 128 -3.242235 7 H s 10 -2.522408 1 C s 90 -2.341821 4 Cl s 56 -1.880213 3 N pz 11 1.648386 1 C px 6 1.633000 1 C s 14 1.412972 1 C s 27 1.312125 1 C dyy Vector 56 Occ=0.000000D+00 E= 6.529131D-01 MO Center= -1.0D+00, -1.3D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.049464 3 N py 55 -2.441252 3 N py 119 1.804537 6 H s 129 -1.800096 7 H s 117 -1.531049 6 H s 127 1.525108 7 H s 16 1.376580 1 C py 50 -1.325331 3 N px 54 1.063693 3 N px 107 0.927109 5 H s Vector 57 Occ=0.000000D+00 E= 6.739433D-01 MO Center= -4.0D-01, -1.4D-02, 6.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.828602 1 C s 90 -10.006139 4 Cl s 74 4.424314 4 Cl s 17 -3.204567 1 C pz 32 -3.147633 2 H s 108 -3.141507 5 H s 49 3.082960 3 N s 93 -2.770047 4 Cl pz 53 -2.421485 3 N s 118 -2.183988 6 H s Vector 58 Occ=0.000000D+00 E= 7.330955D-01 MO Center= -1.3D+00, -2.3D-01, 1.4D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.951871 1 C s 53 -4.157406 3 N s 50 -3.533489 3 N px 74 -3.482774 4 Cl s 14 2.841200 1 C s 49 2.362131 3 N s 11 -2.037308 1 C px 73 1.336902 4 Cl s 45 -1.297670 3 N s 51 -1.269978 3 N py Vector 59 Occ=0.000000D+00 E= 7.405174D-01 MO Center= 3.5D-01, 2.2D-01, 2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.068860 1 C py 16 -0.900416 1 C py 104 -0.816818 4 Cl dyz 88 -0.698526 4 Cl py 33 0.648897 2 H s 109 -0.651275 5 H s 31 -0.583277 2 H s 107 0.584759 5 H s 39 -0.549589 2 H pz 11 -0.466301 1 C px Vector 60 Occ=0.000000D+00 E= 8.098691D-01 MO Center= -3.3D-01, 7.2D-04, 6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 8.286754 3 N s 53 -7.466939 3 N s 14 5.149653 1 C s 10 -3.626821 1 C s 50 2.613628 3 N px 45 -2.436343 3 N s 74 -2.001157 4 Cl s 54 -1.657236 3 N px 15 -1.578130 1 C px 66 -1.337337 3 N dyy Vector 61 Occ=0.000000D+00 E= 8.175026D-01 MO Center= -4.2D-01, 9.2D-02, 1.2D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.130458 1 C s 49 8.846858 3 N s 53 -8.485646 3 N s 10 -3.432729 1 C s 45 -3.254051 3 N s 50 2.919612 3 N px 74 2.821273 4 Cl s 11 1.998512 1 C px 15 -1.966312 1 C px 66 -1.863597 3 N dyy Vector 62 Occ=0.000000D+00 E= 8.331370D-01 MO Center= 3.3D-01, 8.7D-02, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -8.468558 4 Cl s 10 8.299012 1 C s 14 -6.105801 1 C s 90 3.983657 4 Cl s 73 3.097920 4 Cl s 6 -2.328050 1 C s 89 -2.262286 4 Cl pz 100 2.081911 4 Cl dxx 93 1.967001 4 Cl pz 103 1.910985 4 Cl dyy Vector 63 Occ=0.000000D+00 E= 8.416510D-01 MO Center= -4.3D-01, 7.1D-02, 1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.117947 3 N py 117 -1.292247 6 H s 127 1.297067 7 H s 12 -1.006888 1 C py 50 -0.905501 3 N px 33 -0.848753 2 H s 109 0.846199 5 H s 16 0.821893 1 C py 55 -0.616700 3 N py 134 0.570689 7 H py Vector 64 Occ=0.000000D+00 E= 9.569189D-01 MO Center= -6.4D-01, -5.1D-02, 9.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.196735 3 N s 10 -4.946264 1 C s 52 -3.099783 3 N pz 11 2.683599 1 C px 45 -2.129859 3 N s 117 -1.510275 6 H s 127 -1.503517 7 H s 68 -1.258646 3 N dzz 12 1.230550 1 C py 90 -1.014034 4 Cl s Vector 65 Occ=0.000000D+00 E= 9.982741D-01 MO Center= -1.2D+00, -2.4D-01, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.253835 3 N py 127 1.863491 7 H s 117 -1.851342 6 H s 50 -1.407633 3 N px 135 0.838378 7 H pz 16 0.761300 1 C py 52 -0.745115 3 N pz 125 -0.726934 6 H pz 133 0.716324 7 H px 25 0.710028 1 C dxy Vector 66 Occ=0.000000D+00 E= 1.082444D+00 MO Center= 2.6D-01, 2.9D-01, 7.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.498815 1 C py 31 -2.468714 2 H s 107 2.467134 5 H s 51 -2.053564 3 N py 11 -1.951069 1 C px 16 -1.228046 1 C py 33 1.194448 2 H s 109 -1.195566 5 H s 13 -1.045252 1 C pz 117 1.026279 6 H s Vector 67 Occ=0.000000D+00 E= 1.090176D+00 MO Center= -1.7D-01, 9.9D-02, 7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.861629 1 C py 28 -1.668025 1 C dyz 32 -1.249582 2 H s 108 1.251722 5 H s 31 1.214744 2 H s 33 -1.218388 2 H s 109 1.219214 5 H s 107 -1.208169 5 H s 51 1.060563 3 N py 26 1.021390 1 C dxz Vector 68 Occ=0.000000D+00 E= 1.117908D+00 MO Center= -6.4D-01, -1.4D-01, 6.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.140430 1 C s 74 -5.523756 4 Cl s 6 -3.482471 1 C s 14 2.961623 1 C s 27 -2.965210 1 C dyy 24 -1.895739 1 C dxx 73 1.801082 4 Cl s 13 -1.695658 1 C pz 31 1.655659 2 H s 107 1.658968 5 H s Vector 69 Occ=0.000000D+00 E= 1.166285D+00 MO Center= 3.1D-01, 3.6D-01, 9.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.899675 1 C s 13 -2.985177 1 C pz 74 -2.765627 4 Cl s 14 2.402191 1 C s 49 -2.111261 3 N s 6 -2.011884 1 C s 52 1.815988 3 N pz 53 -1.742014 3 N s 27 -1.724775 1 C dyy 29 -1.415555 1 C dzz Vector 70 Occ=0.000000D+00 E= 1.191212D+00 MO Center= -1.1D-01, 1.4D-01, 8.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.268188 1 C s 10 4.919618 1 C s 53 -4.502948 3 N s 11 -2.549975 1 C px 26 -2.454564 1 C dxz 50 -2.161387 3 N px 49 -1.453917 3 N s 90 -1.361098 4 Cl s 27 -1.328573 1 C dyy 13 1.168979 1 C pz Vector 71 Occ=0.000000D+00 E= 1.224836D+00 MO Center= -1.8D-01, 1.5D-01, 9.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.712108 3 N s 11 3.232933 1 C px 53 2.291098 3 N s 117 -2.043470 6 H s 127 -2.044875 7 H s 10 1.814543 1 C s 52 -1.634166 3 N pz 118 -1.379122 6 H s 128 -1.359193 7 H s 74 -1.331904 4 Cl s Vector 72 Occ=0.000000D+00 E= 1.240383D+00 MO Center= -2.4D-01, 1.3D-01, 1.0D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -1.605069 7 H s 25 1.586961 1 C dxy 118 1.590229 6 H s 28 -1.504268 1 C dyz 108 -1.264341 5 H s 32 1.255690 2 H s 55 -1.144807 3 N py 24 -0.779115 1 C dxx 113 0.716585 5 H px 37 -0.705429 2 H px Vector 73 Occ=0.000000D+00 E= 1.297321D+00 MO Center= 6.1D-02, 2.0D-01, 7.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.496867 4 Cl s 13 2.962600 1 C pz 14 2.690225 1 C s 53 -2.537718 3 N s 25 2.015639 1 C dxy 11 -1.771518 1 C px 29 -1.391041 1 C dzz 89 1.202050 4 Cl pz 54 -1.061340 3 N px 24 1.053218 1 C dxx Vector 74 Occ=0.000000D+00 E= 1.369335D+00 MO Center= -6.9D-01, -6.6D-02, 1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.589027 6 H s 128 -1.581094 7 H s 108 -1.446153 5 H s 12 -1.436070 1 C py 32 1.430236 2 H s 107 -1.260821 5 H s 31 1.237161 2 H s 25 -1.119768 1 C dxy 134 -1.122913 7 H py 38 -1.078582 2 H py Vector 75 Occ=0.000000D+00 E= 1.415366D+00 MO Center= -5.8D-02, 1.8D-01, 9.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.817922 1 C py 107 2.796504 5 H s 31 -2.743019 2 H s 108 1.782387 5 H s 32 -1.760080 2 H s 38 1.741646 2 H py 28 1.724463 1 C dyz 8 1.670967 1 C py 113 -1.541962 5 H px 33 1.298095 2 H s Vector 76 Occ=0.000000D+00 E= 1.429971D+00 MO Center= -2.0D-02, 1.5D-01, 6.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.793032 1 C s 6 -7.134943 1 C s 24 -5.276911 1 C dxx 27 -5.036673 1 C dyy 29 -4.209187 1 C dzz 31 3.077653 2 H s 107 3.037430 5 H s 49 2.580274 3 N s 38 -2.074841 2 H py 14 -1.670453 1 C s Vector 77 Occ=0.000000D+00 E= 1.486562D+00 MO Center= -6.9D-01, -7.4D-02, 9.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 3.969617 3 N s 53 3.605185 3 N s 10 -3.192977 1 C s 14 3.135392 1 C s 118 -2.767431 6 H s 128 -2.772116 7 H s 27 2.692561 1 C dyy 6 2.140500 1 C s 90 -1.896473 4 Cl s 31 -1.869640 2 H s Vector 78 Occ=0.000000D+00 E= 1.509687D+00 MO Center= 5.1D-01, 4.6D-01, 1.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.236412 1 C s 14 8.036944 1 C s 53 -4.412752 3 N s 90 -3.400095 4 Cl s 29 -3.236785 1 C dzz 32 -3.016015 2 H s 24 -2.995158 1 C dxx 108 -3.004905 5 H s 49 2.534005 3 N s 6 -2.187588 1 C s Vector 79 Occ=0.000000D+00 E= 1.649147D+00 MO Center= -9.3D-01, -1.6D-01, 1.0D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 3.899536 3 N s 6 -2.454856 1 C s 27 -1.793409 1 C dyy 107 1.700185 5 H s 117 -1.701218 6 H s 31 1.689995 2 H s 127 -1.693163 7 H s 24 -1.644415 1 C dxx 64 -1.642383 3 N dxy 67 -1.475520 3 N dyz Vector 80 Occ=0.000000D+00 E= 1.661614D+00 MO Center= -8.0D-01, -5.6D-02, 1.3D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.974099 3 N py 25 2.824063 1 C dxy 67 -2.480682 3 N dyz 31 -2.373232 2 H s 107 2.361764 5 H s 127 2.082016 7 H s 117 -2.068571 6 H s 55 -1.590704 3 N py 27 1.561789 1 C dyy 24 -1.512989 1 C dxx Vector 81 Occ=0.000000D+00 E= 1.693314D+00 MO Center= -5.1D-01, -1.0D-01, 5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 8.204967 3 N s 74 -6.188625 4 Cl s 105 2.350937 4 Cl dzz 103 2.167190 4 Cl dyy 100 2.058813 4 Cl dxx 117 -1.970019 6 H s 127 -1.967077 7 H s 90 1.790319 4 Cl s 6 -1.763025 1 C s 68 -1.641578 3 N dzz Vector 82 Occ=0.000000D+00 E= 1.739361D+00 MO Center= -2.7D-01, -8.6D-02, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 11.418033 4 Cl s 10 -8.701822 1 C s 49 3.782330 3 N s 105 -3.587465 4 Cl dzz 100 -3.514053 4 Cl dxx 103 -3.511227 4 Cl dyy 90 -3.464211 4 Cl s 50 2.661202 3 N px 14 2.370656 1 C s 11 1.975986 1 C px Vector 83 Occ=0.000000D+00 E= 1.831914D+00 MO Center= -5.6D-01, -8.6D-02, 6.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 7.925415 4 Cl s 50 -4.226509 3 N px 90 -4.004131 4 Cl s 14 3.592245 1 C s 117 -3.575536 6 H s 127 -3.547506 7 H s 65 2.515476 3 N dxz 100 -2.517184 4 Cl dxx 103 -2.458974 4 Cl dyy 105 -2.377753 4 Cl dzz Vector 84 Occ=0.000000D+00 E= 1.856803D+00 MO Center= -7.2D-01, -3.8D-02, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.457917 6 H s 127 -4.479331 7 H s 51 -3.563219 3 N py 64 2.566947 3 N dxy 134 -2.071578 7 H py 66 1.674338 3 N dyy 123 1.619842 6 H px 50 1.529333 3 N px 25 1.469350 1 C dxy 63 -1.426158 3 N dxx Vector 85 Occ=0.000000D+00 E= 2.189772D+00 MO Center= -9.2D-01, -8.5D-02, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 6.996800 3 N s 14 6.283601 1 C s 53 -4.792935 3 N s 66 -4.178409 3 N dyy 63 -4.081259 3 N dxx 45 -3.542851 3 N s 68 -3.185714 3 N dzz 117 3.176647 6 H s 127 3.177142 7 H s 6 1.549967 1 C s Vector 86 Occ=0.000000D+00 E= 2.298271D+00 MO Center= 4.1D-01, -5.4D-02, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.925177 4 Cl py 82 -1.741349 4 Cl py 88 -1.128992 4 Cl py 84 -0.831135 4 Cl px 81 0.751779 4 Cl px 76 0.677252 4 Cl py 117 -0.631675 6 H s 127 0.631323 7 H s 92 0.544894 4 Cl py 25 -0.484860 1 C dxy Vector 87 Occ=0.000000D+00 E= 2.309283D+00 MO Center= 3.8D-01, -7.0D-02, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.120066 1 C s 84 1.938924 4 Cl px 81 -1.751120 4 Cl px 53 -1.556757 3 N s 49 1.456641 3 N s 87 -1.208212 4 Cl px 85 0.876256 4 Cl py 82 -0.785742 4 Cl py 75 0.679702 4 Cl px 91 0.651707 4 Cl px Vector 88 Occ=0.000000D+00 E= 2.369442D+00 MO Center= 4.5D-01, -1.6D-02, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.212135 4 Cl dxy 31 -0.814778 2 H s 107 0.811915 5 H s 101 -0.783975 4 Cl dxy 97 0.680324 4 Cl dyy 94 -0.657909 4 Cl dxx 16 -0.647272 1 C py 103 -0.451046 4 Cl dyy 33 0.429358 2 H s 100 0.428377 4 Cl dxx Vector 89 Occ=0.000000D+00 E= 2.375723D+00 MO Center= 4.4D-01, 2.1D-02, -7.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.752714 1 C s 53 -1.913630 3 N s 86 1.470519 4 Cl pz 83 -1.188698 4 Cl pz 95 -0.916398 4 Cl dxy 29 -0.828259 1 C dzz 6 -0.781695 1 C s 13 0.763121 1 C pz 74 -0.740984 4 Cl s 89 -0.732744 4 Cl pz Vector 90 Occ=0.000000D+00 E= 2.401041D+00 MO Center= 4.1D-01, -1.7D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.468434 3 N s 86 1.465252 4 Cl pz 83 -1.142707 4 Cl pz 95 0.970591 4 Cl dxy 49 0.763577 3 N s 11 0.738005 1 C px 89 -0.714230 4 Cl pz 29 -0.669615 1 C dzz 101 -0.667229 4 Cl dxy 63 0.635389 3 N dxx Vector 91 Occ=0.000000D+00 E= 2.504780D+00 MO Center= 4.1D-01, -1.7D-02, -8.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.560698 4 Cl dyz 104 -1.325122 4 Cl dyz 12 0.858991 1 C py 117 0.851580 6 H s 127 -0.852443 7 H s 51 -0.702231 3 N py 96 -0.645467 4 Cl dxz 102 0.548287 4 Cl dxz 28 -0.466789 1 C dyz 108 0.420944 5 H s Vector 92 Occ=0.000000D+00 E= 2.508346D+00 MO Center= 2.7D-01, -2.5D-02, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.517790 3 N s 53 -2.194407 3 N s 10 -1.975706 1 C s 96 1.518607 4 Cl dxz 102 -1.305536 4 Cl dxz 118 1.161677 6 H s 128 1.161011 7 H s 14 -1.113011 1 C s 66 -1.006442 3 N dyy 90 0.985757 4 Cl s Vector 93 Occ=0.000000D+00 E= 2.559560D+00 MO Center= -3.3D-01, 6.1D-02, 8.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.170233 2 H s 107 -2.174469 5 H s 117 -1.995171 6 H s 127 1.994127 7 H s 12 -1.740568 1 C py 16 1.469523 1 C py 51 1.305401 3 N py 118 1.152594 6 H s 128 -1.152636 7 H s 33 -0.922169 2 H s Vector 94 Occ=0.000000D+00 E= 2.645796D+00 MO Center= 4.0D-01, 5.0D-02, -5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.977788 4 Cl s 10 -2.419056 1 C s 14 -2.123121 1 C s 100 -1.577857 4 Cl dxx 103 -1.512763 4 Cl dyy 13 1.489035 1 C pz 89 1.298786 4 Cl pz 73 -1.274241 4 Cl s 99 -1.018828 4 Cl dzz 31 -0.804322 2 H s Vector 95 Occ=0.000000D+00 E= 2.813146D+00 MO Center= -5.9D-01, -1.0D-01, 6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.500623 1 C s 49 -3.743679 3 N s 74 3.074542 4 Cl s 117 3.040063 6 H s 127 3.039376 7 H s 90 -2.121989 4 Cl s 10 -1.970709 1 C s 31 1.729531 2 H s 107 1.726326 5 H s 50 1.529762 3 N px Vector 96 Occ=0.000000D+00 E= 2.874634D+00 MO Center= -3.4D-01, 6.7D-02, 9.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -3.062691 5 H s 31 2.990842 2 H s 12 -2.086128 1 C py 117 1.866965 6 H s 127 -1.830322 7 H s 8 -1.075187 1 C py 11 0.912673 1 C px 38 -0.884436 2 H py 106 0.861800 5 H s 30 -0.843445 2 H s Vector 97 Occ=0.000000D+00 E= 2.883912D+00 MO Center= 9.4D-02, 2.4D-01, 8.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.006044 3 N s 14 5.777621 1 C s 53 -4.172133 3 N s 31 3.941161 2 H s 107 3.885901 5 H s 6 -2.802534 1 C s 127 -2.214367 7 H s 117 -2.182235 6 H s 10 -2.050555 1 C s 24 -1.645366 1 C dxx Vector 98 Occ=0.000000D+00 E= 3.234307D+00 MO Center= 1.7D-01, 2.8D-01, 8.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.593602 5 H s 31 1.526380 2 H s 117 -1.125285 6 H s 127 1.127229 7 H s 12 -1.107630 1 C py 25 -0.960365 1 C dxy 16 0.886240 1 C py 51 0.860389 3 N py 28 -0.726351 1 C dyz 19 0.719981 1 C dxy Vector 99 Occ=0.000000D+00 E= 3.239248D+00 MO Center= -1.1D-02, 2.0D-01, 8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.588281 1 C s 10 2.843938 1 C s 27 -1.629088 1 C dyy 31 1.606865 2 H s 6 -1.576567 1 C s 107 1.537651 5 H s 53 -1.162621 3 N s 49 -1.072469 3 N s 9 -1.058413 1 C pz 90 -1.027727 4 Cl s Vector 100 Occ=0.000000D+00 E= 3.314865D+00 MO Center= 2.6D-01, 2.2D-01, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.313351 3 N s 13 -1.988784 1 C pz 86 -1.735961 4 Cl pz 9 -1.556501 1 C pz 74 -1.453420 4 Cl s 11 1.332428 1 C px 24 -1.198769 1 C dxx 73 1.123985 4 Cl s 14 -1.097675 1 C s 105 -1.100795 4 Cl dzz Vector 101 Occ=0.000000D+00 E= 3.412175D+00 MO Center= 1.7D-01, 2.6D-01, 8.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.630829 1 C dyz 25 -1.383096 1 C dxy 22 -1.317639 1 C dyz 51 -1.031733 3 N py 19 0.854432 1 C dxy 127 -0.688103 7 H s 117 0.632667 6 H s 24 0.626309 1 C dxx 104 0.590261 4 Cl dyz 20 0.408360 1 C dxz Vector 102 Occ=0.000000D+00 E= 3.412866D+00 MO Center= 1.2D-01, 2.3D-01, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.832559 1 C s 26 -1.868194 1 C dxz 7 -1.596517 1 C px 50 -1.506901 3 N px 6 -1.486164 1 C s 49 -1.299361 3 N s 14 -1.189872 1 C s 107 1.103418 5 H s 31 1.076871 2 H s 27 -1.049837 1 C dyy Vector 103 Occ=0.000000D+00 E= 3.449846D+00 MO Center= 2.3D-01, 2.8D-01, 7.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 3.193516 3 N s 11 1.847520 1 C px 10 -1.585882 1 C s 25 -1.446826 1 C dxy 14 1.202510 1 C s 29 1.122565 1 C dzz 19 0.839417 1 C dxy 52 -0.819507 3 N pz 7 0.783344 1 C px 27 0.780670 1 C dyy Vector 104 Occ=0.000000D+00 E= 3.514178D+00 MO Center= -1.6D-01, 1.4D-01, 9.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 6.279381 3 N s 31 -2.749634 2 H s 107 -2.749190 5 H s 7 2.361604 1 C px 10 -2.188179 1 C s 27 1.980355 1 C dyy 11 1.907489 1 C px 52 -1.914353 3 N pz 117 -1.884650 6 H s 127 -1.884648 7 H s Vector 105 Occ=0.000000D+00 E= 3.541810D+00 MO Center= -4.0D-02, 1.8D-01, 8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -3.158357 2 H s 107 3.156402 5 H s 8 3.076792 1 C py 12 1.930346 1 C py 25 1.645469 1 C dxy 38 1.484562 2 H py 7 -1.333194 1 C px 113 -1.212777 5 H px 4 -1.182703 1 C py 27 1.182898 1 C dyy Vector 106 Occ=0.000000D+00 E= 3.773786D+00 MO Center= -1.0D+00, -2.0D-01, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.937949 6 H s 128 -0.935394 7 H s 28 0.930363 1 C dyz 31 -0.679215 2 H s 107 0.679856 5 H s 12 0.671352 1 C py 134 -0.657331 7 H py 64 -0.632453 3 N dxy 8 0.610190 1 C py 131 0.610867 7 H py Vector 107 Occ=0.000000D+00 E= 3.828490D+00 MO Center= -1.0D+00, -1.8D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.161997 3 N py 127 0.943281 7 H s 117 -0.927157 6 H s 31 -0.826421 2 H s 107 0.828917 5 H s 12 0.786461 1 C py 121 0.657397 6 H py 132 -0.623921 7 H pz 133 0.526647 7 H px 50 -0.505600 3 N px Vector 108 Occ=0.000000D+00 E= 3.839197D+00 MO Center= -1.1D+00, -2.5D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 4.253432 3 N s 117 -1.670519 6 H s 127 -1.662278 7 H s 10 1.558787 1 C s 53 1.431174 3 N s 11 1.244127 1 C px 6 -1.143339 1 C s 24 -1.109777 1 C dxx 7 1.062779 1 C px 74 -1.047078 4 Cl s Vector 109 Occ=0.000000D+00 E= 3.929828D+00 MO Center= -1.0D+00, -2.2D-01, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -0.962761 7 H s 118 -0.896833 6 H s 14 0.889631 1 C s 13 0.700699 1 C pz 11 -0.679120 1 C px 134 -0.681345 7 H py 131 0.619311 7 H py 48 -0.500256 3 N pz 28 -0.495058 1 C dyz 68 0.476326 3 N dzz Vector 110 Occ=0.000000D+00 E= 3.931209D+00 MO Center= -6.9D-01, -4.6D-02, 1.0D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.653498 1 C py 51 -0.852306 3 N py 108 0.788104 5 H s 11 -0.763027 1 C px 32 -0.763983 2 H s 25 -0.753933 1 C dxy 107 0.750644 5 H s 28 0.744274 1 C dyz 31 -0.726061 2 H s 37 0.655231 2 H px Vector 111 Occ=0.000000D+00 E= 3.943524D+00 MO Center= 1.8D-01, 3.2D-01, 1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.064237 1 C dyz 8 0.830614 1 C py 36 0.675899 2 H pz 31 -0.638799 2 H s 107 0.640325 5 H s 22 -0.628961 1 C dyz 39 -0.630883 2 H pz 112 -0.541505 5 H pz 114 0.537525 5 H py 26 -0.523840 1 C dxz Vector 112 Occ=0.000000D+00 E= 4.019812D+00 MO Center= -7.6D-01, -8.2D-02, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.263382 1 C s 50 -1.173937 3 N px 49 -1.061144 3 N s 10 -0.772189 1 C s 29 0.746078 1 C dzz 64 -0.717401 3 N dxy 130 -0.720600 7 H px 26 -0.675497 1 C dxz 9 0.582531 1 C pz 63 -0.558715 3 N dxx Vector 113 Occ=0.000000D+00 E= 4.057452D+00 MO Center= -2.6D-01, 1.3D-01, 1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.971958 1 C py 31 -0.909957 2 H s 107 0.908741 5 H s 12 0.765483 1 C py 64 -0.671169 3 N dxy 28 0.532328 1 C dyz 34 0.532248 2 H px 51 -0.510957 3 N py 122 -0.443508 6 H pz 7 -0.420954 1 C px Vector 114 Occ=0.000000D+00 E= 4.105295D+00 MO Center= -3.1D-02, 2.3D-01, 1.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.427011 1 C pz 50 -1.236846 3 N px 73 -0.831503 4 Cl s 39 -0.794312 2 H pz 117 -0.792430 6 H s 127 -0.791246 7 H s 36 0.735918 2 H pz 53 -0.720282 3 N s 6 0.670062 1 C s 115 -0.665792 5 H pz Vector 115 Occ=0.000000D+00 E= 4.144158D+00 MO Center= 1.1D-01, 2.9D-01, 1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -1.154466 1 C px 74 -1.144443 4 Cl s 10 1.121174 1 C s 53 1.069848 3 N s 14 -0.956086 1 C s 6 -0.817540 1 C s 37 0.787714 2 H px 34 -0.768716 2 H px 52 -0.717672 3 N pz 24 -0.681665 1 C dxx Vector 116 Occ=0.000000D+00 E= 4.322663D+00 MO Center= -7.8D-01, -9.4D-02, 1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.451811 1 C s 74 1.791146 4 Cl s 49 -1.456812 3 N s 53 -1.427799 3 N s 73 1.384405 4 Cl s 45 1.366987 3 N s 48 -1.354178 3 N pz 117 -1.256911 6 H s 127 -1.257323 7 H s 66 1.241795 3 N dyy Vector 117 Occ=0.000000D+00 E= 4.500576D+00 MO Center= 3.3D-01, 1.8D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 6.123715 4 Cl s 73 4.662271 4 Cl s 100 -2.568630 4 Cl dxx 103 -2.567631 4 Cl dyy 105 -2.510016 4 Cl dzz 72 -2.380369 4 Cl s 99 -2.090107 4 Cl dzz 94 -2.045762 4 Cl dxx 97 -2.041951 4 Cl dyy 10 -1.812439 1 C s Vector 118 Occ=0.000000D+00 E= 4.541734D+00 MO Center= 1.4D-01, 5.0D-02, -4.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 8.859331 4 Cl s 73 4.927065 4 Cl s 14 4.013047 1 C s 90 -3.536802 4 Cl s 100 -3.282585 4 Cl dxx 103 -3.265377 4 Cl dyy 105 -3.205507 4 Cl dzz 72 -2.774228 4 Cl s 97 -2.395037 4 Cl dyy 94 -2.381987 4 Cl dxx Vector 119 Occ=0.000000D+00 E= 4.879460D+00 MO Center= -5.6D-01, 2.8D-02, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 2.097419 6 H s 127 -2.099042 7 H s 47 -1.865740 3 N py 64 1.461534 3 N dxy 51 -1.274430 3 N py 66 0.992712 3 N dyy 43 0.906606 3 N py 134 -0.859659 7 H py 63 -0.820476 3 N dxx 46 0.808140 3 N px Vector 120 Occ=0.000000D+00 E= 5.045770D+00 MO Center= -1.0D+00, -1.4D-01, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.344905 3 N s 50 1.971558 3 N px 6 -1.738357 1 C s 64 1.667608 3 N dxy 46 1.593841 3 N px 65 -1.325155 3 N dxz 24 -1.284815 1 C dxx 66 -1.219219 3 N dyy 117 1.182001 6 H s 127 1.179654 7 H s Vector 121 Occ=0.000000D+00 E= 5.116407D+00 MO Center= -1.1D+00, -1.6D-01, 1.3D+00, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -1.593314 3 N dxz 59 1.545206 3 N dxz 50 1.338910 3 N px 49 1.280297 3 N s 6 -1.085407 1 C s 61 1.004381 3 N dyz 67 -0.851286 3 N dyz 24 -0.797155 1 C dxx 58 0.784253 3 N dxy 27 -0.780157 1 C dyy Vector 122 Occ=0.000000D+00 E= 5.136600D+00 MO Center= -1.0D+00, -1.5D-01, 1.3D+00, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -1.773321 3 N dyz 51 1.676429 3 N py 61 1.678533 3 N dyz 117 -1.555399 6 H s 127 1.555677 7 H s 25 0.898613 1 C dxy 65 0.804482 3 N dxz 31 -0.799079 2 H s 107 0.798649 5 H s 50 -0.727329 3 N px Vector 123 Occ=0.000000D+00 E= 5.174292D+00 MO Center= -5.7D-02, 2.3D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -1.577895 3 N dxy 8 1.476342 1 C py 117 -1.444446 6 H s 127 1.442600 7 H s 47 1.296020 3 N py 31 -1.231823 2 H s 107 1.233145 5 H s 66 -0.955944 3 N dyy 28 0.870418 1 C dyz 63 0.864846 3 N dxx Vector 124 Occ=0.000000D+00 E= 5.223635D+00 MO Center= -7.3D-01, -4.3D-02, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.726824 3 N s 14 1.381015 1 C s 117 -1.183219 6 H s 127 -1.185515 7 H s 46 -1.168477 3 N px 7 -1.035019 1 C px 65 0.990085 3 N dxz 50 -0.932890 3 N px 68 -0.834085 3 N dzz 90 -0.814767 4 Cl s Vector 125 Occ=0.000000D+00 E= 5.593744D+00 MO Center= -1.0D+00, -1.8D-01, 1.2D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.849052 3 N s 59 -0.963211 3 N dxz 14 0.866053 1 C s 117 -0.841047 6 H s 127 -0.840829 7 H s 46 0.780791 3 N px 90 -0.783511 4 Cl s 7 0.744477 1 C px 60 -0.729357 3 N dyy 118 -0.726348 6 H s Vector 126 Occ=0.000000D+00 E= 5.917422D+00 MO Center= -1.2D+00, -2.5D-01, 1.2D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.049186 3 N dxy 47 -0.875517 3 N py 131 -0.718010 7 H py 60 0.708945 3 N dyy 120 0.602736 6 H px 57 -0.588294 3 N dxx 118 -0.560787 6 H s 128 0.561231 7 H s 59 -0.539727 3 N dxz 51 0.487429 3 N py Vector 127 Occ=0.000000D+00 E= 8.743939D+00 MO Center= 1.9D-01, 2.7D-01, 7.9D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.075029 1 C s 6 6.265583 1 C s 21 -3.214996 1 C dyy 18 -3.194585 1 C dxx 23 -3.197996 1 C dzz 29 -2.766645 1 C dzz 27 -2.744540 1 C dyy 24 -2.686161 1 C dxx 2 -1.819457 1 C s 14 1.807654 1 C s Vector 128 Occ=0.000000D+00 E= 1.278246D+01 MO Center= -1.1D+00, -1.6D-01, 1.3D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 6.863650 3 N s 49 5.774869 3 N s 62 -3.254931 3 N dzz 57 -3.222819 3 N dxx 60 -3.203712 3 N dyy 66 -2.666728 3 N dyy 63 -2.603740 3 N dxx 68 -2.546725 3 N dzz 14 2.436865 1 C s 53 -2.187291 3 N s Vector 129 Occ=0.000000D+00 E= 1.432577D+01 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 4.936661 4 Cl s 74 4.696843 4 Cl s 71 -3.141632 4 Cl s 94 -2.590974 4 Cl dxx 97 -2.590891 4 Cl dyy 99 -2.597413 4 Cl dzz 100 -1.938414 4 Cl dxx 103 -1.939079 4 Cl dyy 105 -1.909965 4 Cl dzz 72 1.363886 4 Cl s Vector 130 Occ=0.000000D+00 E= 2.593907D+01 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 3.097162 4 Cl py 76 3.070130 4 Cl py 82 -2.196543 4 Cl py 78 -1.342747 4 Cl px 75 -1.331027 4 Cl px 85 1.175663 4 Cl py 81 0.952290 4 Cl px 80 -0.718326 4 Cl pz 77 -0.712056 4 Cl pz 88 -0.545505 4 Cl py Vector 131 Occ=0.000000D+00 E= 2.594789D+01 MO Center= 4.8D-01, -3.9D-02, -1.1D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 3.122056 4 Cl px 75 3.095003 4 Cl px 81 -2.214700 4 Cl px 79 1.432709 4 Cl py 76 1.420331 4 Cl py 84 1.184634 4 Cl px 82 -1.016929 4 Cl py 53 -0.830702 3 N s 14 0.706291 1 C s 87 -0.569512 4 Cl px Vector 132 Occ=0.000000D+00 E= 2.688456D+01 MO Center= 4.7D-01, -3.5D-02, -1.0D+00, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 3.444192 4 Cl pz 80 3.443838 4 Cl pz 83 -2.636476 4 Cl pz 86 1.794015 4 Cl pz 14 0.982206 1 C s 13 0.788451 1 C pz 74 0.647638 4 Cl s 53 -0.629707 3 N s 75 -0.619014 4 Cl px 78 -0.619044 4 Cl px Vector 133 Occ=0.000000D+00 E= 3.509782D+01 MO Center= 1.8D-01, 2.7D-01, 8.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.672765 1 C s 6 5.454676 1 C s 2 -4.521341 1 C s 29 -3.129853 1 C dzz 27 -2.927416 1 C dyy 24 -2.871103 1 C dxx 23 -2.778679 1 C dzz 21 -2.755212 1 C dyy 18 -2.737684 1 C dxx 1 2.542440 1 C s Vector 134 Occ=0.000000D+00 E= 5.069644D+01 MO Center= -1.1D+00, -1.6D-01, 1.3D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 6.525300 3 N s 45 5.195941 3 N s 41 -4.453376 3 N s 14 2.872366 1 C s 66 -2.821158 3 N dyy 63 -2.802468 3 N dxx 53 -2.763458 3 N s 68 -2.703365 3 N dzz 40 2.639410 3 N s 62 -2.615876 3 N dzz Vector 135 Occ=0.000000D+00 E= 2.211059D+02 MO Center= 4.7D-01, -4.0D-02, -1.1D+00, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.978769 4 Cl s 71 -1.764897 4 Cl s 69 -1.555226 4 Cl s 73 1.106158 4 Cl s 74 1.057188 4 Cl s 72 0.785721 4 Cl s 94 -0.614125 4 Cl dxx 97 -0.614076 4 Cl dyy 99 -0.615362 4 Cl dzz 100 -0.432063 4 Cl dxx Final MO vectors ---------------- global array: alpha evecs[1:135,1:135], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00001 0.00001 0.56527 -0.00004 -0.00003 0.00000 2 -0.00002 -0.00003 0.45333 0.00005 0.00006 0.00000 3 0.00000 -0.00022 -0.00044 -0.00001 0.00001 0.00000 4 0.00000 -0.00009 -0.00042 -0.00000 -0.00002 0.00000 5 0.00000 0.00002 -0.00099 -0.00000 -0.00011 0.00000 6 -0.00019 0.00409 0.02988 0.00134 -0.00018 -0.00003 7 -0.00002 -0.00033 0.00001 0.00012 0.00002 -0.00003 8 -0.00000 0.00001 0.00053 0.00000 0.00001 -0.00001 9 0.00002 0.00067 0.00224 -0.00021 -0.00000 -0.00000 10 0.00059 -0.00628 0.06678 -0.00366 -0.00077 0.00008 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117 0.05544 0.44683 -0.01818 0.01507 -0.06699 0.05772 118 -0.00367 -0.15771 -0.03566 -0.01244 0.12731 0.02604 119 -0.13126 -0.02432 0.02664 -0.12075 0.06807 -0.08560 120 0.04249 -0.05265 0.00302 -0.00505 0.00529 -0.00021 121 -0.00153 0.03687 -0.00104 0.00514 0.00551 -0.00396 122 -0.00546 -0.02907 -0.00090 0.00239 -0.01001 0.01562 123 -0.00602 0.15874 -0.01047 0.02358 -0.04392 0.05317 124 -0.02797 -0.12589 0.01612 0.00097 -0.00258 0.00850 125 0.03583 0.08941 -0.00770 -0.01641 -0.00673 -0.00007 126 -0.00199 -0.05113 0.00411 0.01562 0.00193 0.00839 127 0.05542 0.44684 -0.01825 -0.01515 -0.06701 0.05779 128 -0.00373 -0.15775 -0.03563 0.01243 0.12730 0.02602 129 -0.13126 -0.02431 0.02667 0.12076 0.06809 -0.08562 130 0.02944 -0.00624 0.00153 0.00032 0.00916 -0.00545 131 0.02857 -0.07013 0.00240 0.00577 -0.00341 0.00811 132 -0.01244 -0.00426 -0.00170 -0.00492 -0.00794 0.01282 133 -0.02953 0.00827 0.00519 -0.01979 -0.03134 0.04303 134 0.02625 0.22110 -0.02005 -0.00977 -0.03162 0.03192 135 0.02325 0.00896 0.00069 0.01846 0.00001 -0.00549 133 134 135 ----------- ----------- ----------- 1 2.54244 -0.00057 -0.00321 2 -4.52134 -0.00794 0.00931 3 0.01158 -0.02612 -0.00014 4 -0.00469 -0.01125 -0.00052 5 -0.04186 0.00034 -0.00197 6 5.45468 0.51721 0.06179 7 -0.07951 -0.00233 0.00533 8 0.00814 0.01584 0.00148 9 0.18375 0.07266 -0.00356 10 9.67276 -0.77217 -0.21537 11 -0.12648 0.24671 0.00445 12 0.02001 0.08812 0.01355 13 0.32251 -0.08139 0.05010 14 2.10751 2.87237 0.18613 15 -0.36100 -0.52491 0.01500 16 -0.19971 -0.18491 -0.01444 17 -0.18652 0.18416 -0.09028 18 -2.73768 -0.06065 0.00965 19 0.01235 -0.04828 -0.00008 20 -0.01493 0.04897 -0.00212 21 -2.75521 -0.00125 0.00936 22 -0.01705 0.00956 0.00168 23 -2.77868 -0.01706 0.01478 24 -2.87110 0.24161 0.06197 25 0.04733 -0.00670 -0.00113 26 -0.00329 -0.00568 0.00800 27 -2.92742 0.24334 0.06462 28 -0.09573 -0.02616 -0.00470 29 -3.12985 0.19683 0.04781 30 -0.05830 -0.01062 0.00002 31 -0.11540 -0.16550 -0.02431 32 -1.00344 -0.09850 -0.00174 33 0.10512 -0.32053 0.01069 34 0.00916 0.01509 -0.00017 35 0.05376 0.00998 -0.00049 36 0.00591 -0.00725 0.00185 37 0.01793 0.01049 0.00014 38 0.17222 0.11668 0.01404 39 -0.00662 0.01909 0.00026 40 0.00401 2.63941 -0.00046 41 -0.00826 -4.45338 0.00126 42 0.01454 0.01547 0.00115 43 0.00574 0.00432 0.00018 44 -0.00243 -0.01031 -0.00139 45 0.07545 5.19594 -0.00381 46 -0.12447 -0.02957 -0.00369 47 -0.04314 -0.00228 -0.00075 48 0.04671 0.04554 0.00365 49 -0.36350 6.52530 0.00607 50 -0.27378 0.42294 -0.01307 51 -0.10810 0.20828 -0.00591 52 0.04594 0.10749 -0.00102 53 -2.02303 -2.76346 0.02960 54 -0.56625 -0.47785 0.01373 55 -0.18710 -0.20035 0.00544 56 0.25222 0.02955 -0.00223 57 -0.03284 -2.58036 0.00180 58 -0.01868 -0.01293 0.00024 59 0.02151 0.02746 -0.00073 60 -0.00868 -2.56263 0.00135 61 0.00787 -0.01488 -0.00031 62 -0.00869 -2.61588 0.00135 63 -0.19911 -2.80247 -0.00111 64 -0.17868 0.00763 0.00039 65 0.21820 -0.05735 0.00677 66 0.03447 -2.82116 0.00054 67 0.06842 0.03226 0.00174 68 0.00879 -2.70337 -0.00234 69 -0.00079 -0.00012 -1.55523 70 -0.00231 -0.00022 1.97877 71 0.02116 0.00285 -1.76490 72 0.02570 -0.01951 0.78572 73 0.06665 -0.01489 1.10616 74 -0.64037 0.18785 1.05719 75 -0.00765 0.02393 0.00076 76 0.00843 0.00281 -0.00089 77 0.05062 -0.03263 -0.00527 78 -0.00771 0.02170 0.00067 79 0.00850 0.00261 -0.00078 80 0.05105 -0.02933 -0.00461 81 0.00458 -0.03118 -0.00099 82 -0.00467 -0.00275 0.00118 83 -0.02867 0.04644 0.00695 84 -0.02524 0.03820 0.00114 85 0.02286 0.00169 -0.00147 86 0.14573 -0.06410 -0.00849 87 0.04460 -0.08876 -0.01046 88 -0.02577 -0.03476 0.00913 89 -0.19451 0.01611 0.05894 90 -0.83766 -0.44347 -0.30048 91 0.03345 0.16186 0.01724 92 -0.02947 0.04099 -0.01642 93 -0.18956 -0.12593 -0.10302 94 0.05083 -0.01091 -0.61413 95 -0.00242 0.00119 0.00011 96 -0.00899 -0.00228 0.00070 97 0.05108 -0.01225 -0.61408 98 0.00332 0.00329 -0.00030 99 0.06678 -0.00366 -0.61536 100 0.14517 -0.04733 -0.43206 101 -0.00066 -0.00524 -0.00044 102 -0.01422 0.02310 -0.00300 103 0.14545 -0.03840 -0.43229 104 0.02981 -0.01859 0.00143 105 0.21965 -0.09676 -0.42648 106 -0.05830 -0.01063 0.00003 107 -0.11541 -0.16550 -0.02432 108 -1.00337 -0.09849 -0.00175 109 0.10523 -0.32055 0.01068 110 0.04298 0.01867 -0.00076 111 -0.02421 0.00174 0.00088 112 0.02401 -0.00534 0.00153 113 0.13382 0.08571 0.00986 114 -0.09507 -0.05677 -0.00838 115 0.05543 0.05933 0.00546 116 -0.02170 -0.03028 0.00061 117 -0.05999 0.46001 -0.00175 118 0.04872 -0.08444 -0.00786 119 -0.14776 -0.01287 0.00621 120 0.00462 -0.09531 0.00054 121 0.00588 0.06146 -0.00017 122 -0.00965 -0.04863 -0.00014 123 -0.01288 0.21249 -0.00142 124 -0.00730 -0.16039 0.00305 125 0.03086 0.11513 -0.00187 126 -0.02170 -0.03029 0.00061 127 -0.06001 0.45997 -0.00176 128 0.04865 -0.08447 -0.00785 129 -0.14775 -0.01286 0.00622 130 0.00890 -0.01565 0.00028 131 -0.00397 -0.12226 0.00043 132 -0.00736 -0.00604 -0.00028 133 -0.01908 0.01748 0.00144 134 0.00698 0.28930 -0.00355 135 0.02753 0.01087 -0.00034 center of mass -------------- x = 0.06349456 y = -0.00774734 z = -0.15208805 moments of inertia (a.u.) ------------------ 281.030050226292 -11.639636092438 129.584401687351 -11.639636092438 371.508063952303 -2.724699558044 129.584401687351 -2.724699558044 123.184697124778 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -17.000000 -17.000000 34.000000 1 1 0 0 -0.558262 -0.279131 -0.279131 -0.000000 1 0 1 0 -0.014455 -0.007227 -0.007227 0.000000 1 0 0 1 0.968612 0.484306 0.484306 0.000000 2 2 0 0 -17.700055 -40.690315 -40.690315 63.680575 2 1 1 0 0.410962 -3.537404 -3.537404 7.485769 2 1 0 1 1.413920 34.195502 34.195502 -66.977085 2 0 2 0 -17.816267 -15.921962 -15.921962 14.027657 2 0 1 1 -0.534715 -0.677944 -0.677944 0.821173 2 0 0 2 -22.827575 -81.085295 -81.085295 139.343014 Task times cpu: 44.5s wall: 50.2s 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-b3lyp-C1Cl1H4N1-96024.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 17 is plotted max element 0.41653845482463531 Task times cpu: 1.2s wall: 1.3s 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-C1Cl1H4N1-96024.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 18 is plotted max element 0.20801837546602711 Task times cpu: 1.2s wall: 1.3s 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: 304 304 3.82e+04 2643 2.09e+04 0 0 1.07e+04 number of processes/call 1.13e+00 1.29e+00 1.02e+00 0.00e+00 0.00e+00 bytes total: 1.42e+08 1.23e+07 8.45e+07 0.00e+00 0.00e+00 8.53e+04 bytes remote: 3.53e+07 4.16e+06 1.51e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1536128 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 29365064 maximum total K-bytes 81 29366 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: 46.8s wall: 52.8s # MYMACHINENAME: Eric Bylaska - we23441.emsl.pnl.gov :MYMACHINENAME