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 99440 ######################## # # NWChemJobId: 5e006d4449db98fd2a94d856 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Dec 22 23:31:10 2019 # - adding tag homolumoresubmitjob:31617:homolumoresubmitjob osmiles:CSCC:osmiles to input deck. # # - pubchem_synonyms = ['Ethyl methyl sulfide', 'Methylthioethane', '624-89-5', 'Ethane, (methylthio)-', 'Methyl ethyl sulfide', 'methylsulfanylethane', 'Ethyl methyl sulphide', 'Methyl ethyl sulphide', 'Sulfide, ethyl methyl', 'UNII-MR1GZS62TM', '(Methy # # - queue_number = 99440 # - mformula = C3H8S1 # - name = /srv/arrows/Projects/Work/homolumo-31617.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = CSCC # - csmiles = CSCC # - InChI = InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 # - InChIKey = WXEHBUMAEPOYKP-UHFFFAOYSA-N # - pubchem_cid = 12230 # - pubchem_smiles = CCSC # - pubchem_iupac = methylsulfanylethane # - pubchem_synonym0 = Ethyl methyl sulfide # - 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 # # # # \ # \ # | # \ # \ # \ H # | # \____________ S # _/| # __/ | # _/ | \ | # __/ | \ | H # | \ | # H | \ | __ # | | | _/ # | \ | __/ # \ | _/ # __________________\/ # H _/| | # __/ | \ # _/ | \ # __/ | \ # | | # H | \ # | \ # | # # H # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C3H8S1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:31617:homolumoresubmitjob osmiles:CSCC:osmiles echo start dft-b3lyp-99440 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -1.878084 -0.653114 0.901694 C -0.361046 -0.573073 0.785479 S 0.111612 0.473474 -0.645948 C 1.927493 0.370591 -0.522253 H -2.157522 -1.274958 1.753110 H -2.320432 -1.089831 0.006410 H -2.315791 0.334259 1.048202 H 0.067933 -1.565220 0.643108 H 0.072680 -0.139726 1.687002 H 2.333316 0.967586 -1.335756 H 2.268798 -0.657107 -0.633792 H 2.277960 0.778604 0.424215 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) S 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 2.096000 2.023000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-99440.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-b3lyp-99440.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 99440 ######################## ================================================================================ 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 = Mon Dec 23 00:06:02 2019 compiled = Wed_Nov_21_16:54:31_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw prefix = dft-b3lyp-99440. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-99440.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=C3H8S1 charge=0 mult=1 ----------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.88148667 -0.64824769 0.89581660 2 C 6.0000 -0.36444867 -0.56820669 0.77960160 3 S 16.0000 0.10820933 0.47834031 -0.65182540 4 C 6.0000 1.92409033 0.37545731 -0.52813040 5 H 1.0000 -2.16092467 -1.27009169 1.74723260 6 H 1.0000 -2.32383467 -1.08496469 0.00053260 7 H 1.0000 -2.31919367 0.33912531 1.04232460 8 H 1.0000 0.06453033 -1.56035369 0.63723060 9 H 1.0000 0.06927733 -0.13485969 1.68112460 10 H 1.0000 2.32991333 0.97245231 -1.34163340 11 H 1.0000 2.26539533 -0.65224069 -0.63966940 12 H 1.0000 2.27455733 0.78347031 0.41833760 Atomic Mass ----------- C 12.000000 S 31.972070 H 1.007825 Effective nuclear repulsion energy (a.u.) 168.4174810485 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 12 geometry C -1.88148667 -0.64824769 0.89581660 C -0.36444867 -0.56820669 0.77960160 S 0.10820933 0.47834031 -0.65182540 C 1.92409033 0.37545731 -0.52813040 H -2.16092467 -1.27009169 1.74723260 H -2.32383467 -1.08496469 0.00053260 H -2.31919367 0.33912531 1.04232460 H 0.06453033 -1.56035369 0.63723060 H 0.06927733 -0.13485969 1.68112460 H 2.32991333 0.97245231 -1.34163340 H 2.26539533 -0.65224069 -0.63966940 H 2.27455733 0.78347031 0.41833760 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.87916 | 1.52359 3 S | 2 C | 3.46787 | 1.83512 4 C | 3 S | 3.44496 | 1.82299 5 H | 1 C | 2.06117 | 1.09073 6 H | 1 C | 2.05965 | 1.08992 7 H | 1 C | 2.05968 | 1.08993 8 H | 2 C | 2.06028 | 1.09025 9 H | 2 C | 2.06028 | 1.09025 10 H | 4 C | 2.05527 | 1.08760 11 H | 4 C | 2.05719 | 1.08862 12 H | 4 C | 2.05720 | 1.08862 ------------------------------------------------------------------------------ number of included internuclear distances: 11 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 5 H | 110.16 2 C | 1 C | 6 H | 111.25 2 C | 1 C | 7 H | 111.26 5 H | 1 C | 6 H | 107.99 5 H | 1 C | 7 H | 107.98 6 H | 1 C | 7 H | 108.08 1 C | 2 C | 3 S | 110.24 1 C | 2 C | 8 H | 110.73 1 C | 2 C | 9 H | 110.73 3 S | 2 C | 8 H | 108.41 3 S | 2 C | 9 H | 108.41 8 H | 2 C | 9 H | 108.25 2 C | 3 S | 4 C | 99.87 3 S | 4 C | 10 H | 106.85 3 S | 4 C | 11 H | 111.02 3 S | 4 C | 12 H | 111.01 10 H | 4 C | 11 H | 108.94 10 H | 4 C | 12 H | 108.93 11 H | 4 C | 12 H | 110.00 ------------------------------------------------------------------------------ number of included internuclear angles: 19 ============================================================================== 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 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 S (Sulphur) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.34134000E+04 0.000743 1 S 1.39617000E+04 0.005793 1 S 3.16991000E+03 0.029954 1 S 9.02456000E+02 0.119028 1 S 2.97158000E+02 0.368432 1 S 1.08702000E+02 0.577299 2 S 1.08702000E+02 0.143186 2 S 4.31553000E+01 0.624465 2 S 1.81079000E+01 0.283366 3 S 5.56009000E+00 1.000000 4 S 2.13183000E+00 1.000000 5 S 4.20403000E-01 1.000000 6 S 1.36045000E-01 1.000000 7 P 4.95040000E+02 0.008309 7 P 1.17221000E+02 0.064024 7 P 3.77749000E+01 0.277614 7 P 1.40584000E+01 0.745076 8 P 5.56574000E+00 0.613712 8 P 2.26297000E+00 0.443818 9 P 8.07994000E-01 1.000000 10 P 2.77460000E-01 1.000000 11 P 7.71410000E-02 1.000000 12 S 4.05000000E-02 1.000000 13 P 4.05000000E-02 1.000000 14 D 1.30000000E+00 1.000000 15 D 3.25000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p S 6-311++G(2d,2p) 15 37 7s6p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C3H8S1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p S 6-311++G(2d,2p) 15 37 7s6p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 6.000 2.096 3 16.000 2.023 4 6.000 2.096 5 1.000 1.172 6 1.000 1.172 7 1.000 1.172 8 1.000 1.172 9 1.000 1.172 10 1.000 1.172 11 1.000 1.172 12 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -3.55549425 -1.22501051 1.69284790 2.096 2 -0.68870812 -1.07375495 1.47323340 2.096 3 0.20448599 0.90393211 -1.23177141 2.023 4 3.63600351 0.70951144 -0.99802175 2.096 5 -4.08355550 -2.40012528 3.30179084 1.172 6 -4.39141076 -2.05028597 0.00100646 1.172 7 -4.38264054 0.64085391 1.96970788 1.172 8 0.12194465 -2.94864092 1.20419122 1.172 9 0.13091518 -0.25484786 3.17686484 1.172 10 4.40289778 1.83766840 -2.53531951 1.172 11 4.28097644 -1.23255618 -1.20879990 1.172 12 4.29829011 1.48054421 0.79054343 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 80, 0 ) 0 2 ( 52, 0 ) 0 3 ( 61, 0 ) 0 4 ( 83, 0 ) 0 5 ( 31, 0 ) 0 6 ( 30, 0 ) 0 7 ( 32, 0 ) 0 8 ( 32, 0 ) 0 9 ( 30, 0 ) 0 10 ( 31, 0 ) 0 11 ( 30, 0 ) 0 12 ( 30, 0 ) 0 number of -cosmo- surface points = 522 molecular surface = 121.428 angstrom**2 molecular volume = 78.283 angstrom**3 G(cav/disp) = 1.467 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 12 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: 204 number of shells: 96 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 16.0 434 S 1.00 88 14.0 590 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 595 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: -514.48614995 Non-variational initial energy ------------------------------ Total energy = -516.861003 1-e energy = -1038.658104 2-e energy = 353.379620 HOMO = -0.265761 LUMO = 0.018860 Time after variat. SCF: 2.1 Time prior to 1st pass: 2.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62250712 Stack Space remaining (MW): 62.26 62257812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -517.3543935958 -6.86D+02 3.12D-03 1.15D+00 11.3 d= 0,ls=0.0,diis 2 -517.3914724598 -3.71D-02 2.06D-03 9.27D-02 20.5 d= 0,ls=0.0,diis 3 -517.3870237184 4.45D-03 1.13D-03 1.28D-01 30.6 d= 0,ls=0.0,diis 4 -517.4033286346 -1.63D-02 1.86D-04 3.06D-04 40.6 d= 0,ls=0.0,diis 5 -517.4033509678 -2.23D-05 7.19D-05 3.11D-05 50.7 Resetting Diis d= 0,ls=0.0,diis 6 -517.4033540651 -3.10D-06 1.58D-05 6.07D-06 60.7 d= 0,ls=0.0,diis 7 -517.4033548372 -7.72D-07 6.08D-06 2.86D-07 70.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248592 Stack Space remaining (MW): 62.26 62257812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -517.4088399832 -5.49D-03 1.33D-03 2.55D-03 82.4 d= 0,ls=0.0,diis 2 -517.4097759710 -9.36D-04 2.47D-04 8.33D-04 94.4 d= 0,ls=0.0,diis 3 -517.4098903908 -1.14D-04 8.95D-05 2.58D-04 106.2 d= 0,ls=0.0,diis 4 -517.4099182774 -2.79D-05 2.86D-05 1.62D-05 118.1 d= 0,ls=0.0,diis 5 -517.4099199800 -1.70D-06 8.75D-06 2.24D-06 130.0 d= 0,ls=0.0,diis 6 -517.4099202548 -2.75D-07 3.76D-06 1.52D-07 141.9 Total DFT energy = -517.409920254816 One electron energy = -1043.772684901981 Coulomb energy = 402.698196762361 Exchange-Corr. energy = -45.006703271382 Nuclear repulsion energy = 168.417481048515 COSMO energy = 0.253790107671 Numeric. integr. density = 41.999976961924 Total iterative time = 139.8s COSMO solvation results ----------------------- gas phase energy = -517.403354837233 sol phase energy = -517.409920254816 (electrostatic) solvation energy = 0.006565417583 ( 4.12 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-8.884514D+01 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.654156 3 S s 59 0.410929 3 S s Vector 2 Occ=2.000000D+00 E=-1.020076D+01 MO Center= -3.6D-01, -5.7D-01, 7.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565230 2 C s 31 0.453220 2 C s 39 0.069938 2 C s 35 0.028106 2 C s Vector 3 Occ=2.000000D+00 E=-1.019285D+01 MO Center= 1.9D+00, 3.8D-01, -5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.565175 4 C s 97 0.453292 4 C s 105 0.063869 4 C s 101 0.030195 4 C s Vector 4 Occ=2.000000D+00 E=-1.016860D+01 MO Center= -1.9D+00, -6.5D-01, 9.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565162 1 C s 2 0.453140 1 C s 10 0.066970 1 C s 6 0.031506 1 C s Vector 5 Occ=2.000000D+00 E=-7.930797D+00 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.589884 3 S s 61 0.521206 3 S s 60 -0.320516 3 S s 59 -0.119589 3 S s 63 0.028227 3 S s Vector 6 Occ=2.000000D+00 E=-5.894581D+00 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.594324 3 S px 65 0.317561 3 S px 70 -0.310701 3 S pz 69 0.223838 3 S py 67 -0.166024 3 S pz 66 0.119609 3 S py 71 0.052045 3 S px 73 -0.027305 3 S pz Vector 7 Occ=2.000000D+00 E=-5.891124D+00 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.477931 3 S pz 68 0.382997 3 S px 69 -0.353452 3 S py 67 0.255446 3 S pz 65 0.204699 3 S px 66 -0.188915 3 S py 73 0.041222 3 S pz 71 0.032985 3 S px 72 -0.030485 3 S py Vector 8 Occ=2.000000D+00 E=-5.884580D+00 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.570285 3 S py 70 0.418533 3 S pz 66 0.304984 3 S py 67 0.223828 3 S pz 72 0.047685 3 S py 73 0.034996 3 S pz Vector 9 Occ=2.000000D+00 E=-8.109621D-01 MO Center= -3.0D-02, -9.4D-02, 1.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.377573 3 S s 35 0.298057 2 C s 62 -0.204377 3 S s 101 0.190066 4 C s 6 0.177154 1 C s 64 0.162814 3 S s 61 -0.125538 3 S s 31 -0.103575 2 C s 10 0.078112 1 C s 30 -0.069001 2 C s Vector 10 Occ=2.000000D+00 E=-7.454032D-01 MO Center= 8.7D-02, -1.1D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -0.297545 4 C s 6 0.272677 1 C s 63 -0.216621 3 S s 35 0.186974 2 C s 62 0.115559 3 S s 10 0.111659 1 C s 97 0.106625 4 C s 2 -0.101155 1 C s 64 -0.093135 3 S s 74 -0.091030 3 S px Vector 11 Occ=2.000000D+00 E=-6.517651D-01 MO Center= 2.3D-02, -1.1D-01, 1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.273751 3 S s 6 0.265748 1 C s 101 0.262274 4 C s 35 -0.159913 2 C s 62 0.144966 3 S s 64 -0.142984 3 S s 105 0.135811 4 C s 10 0.114937 1 C s 2 -0.096288 1 C s 97 -0.096256 4 C s Vector 12 Occ=2.000000D+00 E=-5.881346D-01 MO Center= -9.2D-02, -2.2D-01, 3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.374390 3 S s 35 -0.269119 2 C s 64 0.208999 3 S s 62 -0.196894 3 S s 6 0.151854 1 C s 101 -0.132460 4 C s 39 -0.131625 2 C s 61 -0.122054 3 S s 156 -0.100058 8 H s 166 -0.100250 9 H s Vector 13 Occ=2.000000D+00 E=-4.634935D-01 MO Center= -6.0D-01, -5.0D-01, 6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.176197 2 C py 156 -0.144422 8 H s 166 0.144515 9 H s 8 0.132121 1 C py 38 0.129223 2 C pz 33 0.127004 2 C py 136 -0.109913 6 H s 146 0.109703 7 H s 41 0.102469 2 C py 155 -0.100595 8 H s Vector 14 Occ=2.000000D+00 E=-4.450160D-01 MO Center= -2.6D-01, -2.6D-01, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.175858 3 S px 9 0.144502 1 C pz 126 0.144403 5 H s 76 -0.130702 3 S pz 38 0.121527 2 C pz 8 -0.106053 1 C py 125 0.106391 5 H s 102 -0.105646 4 C px 5 0.103580 1 C pz 43 0.103584 2 C s Vector 15 Occ=2.000000D+00 E=-4.297091D-01 MO Center= 9.4D-01, 1.7D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.206415 10 H s 104 -0.182416 4 C pz 175 0.145407 10 H s 100 -0.132884 4 C pz 103 0.132034 4 C py 7 0.126443 1 C px 36 -0.124779 2 C px 108 -0.116866 4 C pz 126 -0.096893 5 H s 99 0.096217 4 C py Vector 16 Occ=2.000000D+00 E=-4.236815D-01 MO Center= 1.5D+00, 1.5D-01, -2.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.217601 4 C py 186 -0.191286 11 H s 196 0.190244 12 H s 104 0.158516 4 C pz 99 0.157498 4 C py 107 0.139762 4 C py 185 -0.134736 11 H s 195 0.133973 12 H s 100 0.114733 4 C pz 108 0.101674 4 C pz Vector 17 Occ=2.000000D+00 E=-3.842833D-01 MO Center= -9.5D-01, -4.4D-01, 6.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.201430 2 C px 7 0.194941 1 C px 40 -0.146305 2 C px 32 -0.136570 2 C px 3 0.134474 1 C px 9 0.125422 1 C pz 136 -0.122601 6 H s 146 -0.121959 7 H s 11 0.121307 1 C px 43 -0.114382 2 C s Vector 18 Occ=2.000000D+00 E=-3.618115D-01 MO Center= -1.2D+00, -5.4D-01, 7.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.178983 1 C py 136 -0.167085 6 H s 146 0.167559 7 H s 37 -0.146300 2 C py 156 0.139355 8 H s 166 -0.139432 9 H s 9 0.129840 1 C pz 4 0.128785 1 C py 12 0.128992 1 C py 135 -0.122791 6 H s Vector 19 Occ=2.000000D+00 E=-3.520931D-01 MO Center= -5.9D-02, -8.5D-02, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.296537 3 S px 102 -0.202368 4 C px 71 0.152330 3 S px 36 -0.145462 2 C px 126 -0.142840 5 H s 7 0.139431 1 C px 106 -0.138738 4 C px 98 -0.132332 4 C px 77 0.115976 3 S px 9 -0.107269 1 C pz Vector 20 Occ=2.000000D+00 E=-3.181519D-01 MO Center= 4.2D-02, 2.4D-01, -3.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.296963 3 S pz 64 -0.269811 3 S s 75 -0.218965 3 S py 74 0.168663 3 S px 73 0.158530 3 S pz 38 -0.153635 2 C pz 79 0.133885 3 S pz 63 -0.130989 3 S s 42 -0.123770 2 C pz 72 -0.116884 3 S py Vector 21 Occ=2.000000D+00 E=-2.337682D-01 MO Center= 2.1D-01, 3.8D-01, -5.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.443195 3 S py 78 0.331197 3 S py 76 0.325205 3 S pz 79 0.243741 3 S pz 72 0.218635 3 S py 73 0.160417 3 S pz 69 -0.150258 3 S py 70 -0.110249 3 S pz 187 0.090410 11 H s 197 -0.090745 12 H s Vector 22 Occ=0.000000D+00 E=-6.565179D-03 MO Center= -1.0D+00, -6.8D-01, 9.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.732384 1 C s 43 1.129258 2 C s 109 0.966000 4 C s 138 -0.960780 6 H s 148 -0.961425 7 H s 128 -0.828925 5 H s 168 -0.744841 9 H s 158 -0.738964 8 H s 44 0.722661 2 C px 80 -0.683999 3 S s Vector 23 Occ=0.000000D+00 E=-5.241340D-03 MO Center= 1.8D+00, 5.1D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.361314 4 C s 80 -1.732329 3 S s 14 -1.435265 1 C s 178 -1.280169 10 H s 188 -0.908519 11 H s 198 -0.912215 12 H s 43 0.877929 2 C s 105 0.570755 4 C s 77 -0.521895 3 S px 81 -0.481915 3 S px Vector 24 Occ=0.000000D+00 E= 1.479251D-02 MO Center= -6.2D-01, 2.2D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.691751 1 C s 43 -6.554311 2 C s 80 2.632666 3 S s 109 -1.788663 4 C s 138 -1.461813 6 H s 148 -1.446362 7 H s 178 -1.329331 10 H s 44 1.268685 2 C px 15 1.086249 1 C px 110 0.884198 4 C px Vector 25 Occ=0.000000D+00 E= 2.118265D-02 MO Center= -3.1D-02, -4.4D-01, 5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 -2.067040 9 H s 158 2.048919 8 H s 188 1.239400 11 H s 198 -1.213115 12 H s 45 1.198668 2 C py 148 -1.087751 7 H s 138 1.080982 6 H s 46 0.869209 2 C pz 111 0.483777 4 C py 82 -0.448817 3 S py Vector 26 Occ=0.000000D+00 E= 2.966144D-02 MO Center= -1.9D+00, -7.3D-01, 1.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.621676 2 C s 14 -6.368525 1 C s 128 3.344174 5 H s 80 -2.536978 3 S s 15 -1.101580 1 C px 81 1.068174 3 S px 44 -0.949003 2 C px 39 0.743402 2 C s 17 -0.700392 1 C pz 178 -0.663385 10 H s Vector 27 Occ=0.000000D+00 E= 3.812735D-02 MO Center= -2.1D-01, -9.3D-02, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.234727 3 S s 109 -2.592044 4 C s 14 -2.262949 1 C s 128 -2.071386 5 H s 43 1.961321 2 C s 138 1.662452 6 H s 148 1.654974 7 H s 158 -1.530675 8 H s 168 -1.514401 9 H s 83 1.317146 3 S pz Vector 28 Occ=0.000000D+00 E= 4.405101D-02 MO Center= 1.8D+00, 7.8D-01, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 4.028275 10 H s 109 -2.181284 4 C s 80 2.050462 3 S s 128 1.704107 5 H s 46 1.386248 2 C pz 45 -1.010219 2 C py 112 0.999246 4 C pz 168 -0.975319 9 H s 158 -0.965629 8 H s 138 -0.952796 6 H s Vector 29 Occ=0.000000D+00 E= 4.886731D-02 MO Center= 8.5D-02, -1.5D-01, 2.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.017064 11 H s 198 3.001119 12 H s 138 2.891338 6 H s 148 -2.898752 7 H s 16 0.914782 1 C py 111 -0.881150 4 C py 17 0.670947 1 C pz 112 -0.636210 4 C pz 158 0.576401 8 H s 168 -0.572268 9 H s Vector 30 Occ=0.000000D+00 E= 5.630049D-02 MO Center= 8.2D-01, -3.3D-02, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.306919 2 C s 80 -6.537187 3 S s 14 -2.620824 1 C s 198 2.356341 12 H s 188 2.297725 11 H s 178 -2.084484 10 H s 81 -1.735502 3 S px 83 -1.626471 3 S pz 128 1.302350 5 H s 168 -1.251579 9 H s Vector 31 Occ=0.000000D+00 E= 6.252018D-02 MO Center= -3.6D-01, -5.5D-01, 7.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 4.104592 8 H s 168 -4.094035 9 H s 138 -2.218043 6 H s 148 2.226361 7 H s 45 1.446289 2 C py 188 -1.255943 11 H s 198 1.238382 12 H s 16 -1.206438 1 C py 46 1.063164 2 C pz 17 -0.870917 1 C pz Vector 32 Occ=0.000000D+00 E= 7.490747D-02 MO Center= 1.9D-01, -3.3D-01, 4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.550775 4 C s 14 -2.868390 1 C s 188 -2.640553 11 H s 198 -2.579929 12 H s 80 -2.298831 3 S s 128 -2.032696 5 H s 158 1.996196 8 H s 168 1.953148 9 H s 112 1.661104 4 C pz 178 1.472510 10 H s Vector 33 Occ=0.000000D+00 E= 8.298788D-02 MO Center= 6.4D-01, 4.9D-01, -6.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.643820 11 H s 198 -3.653574 12 H s 148 -3.389449 7 H s 138 3.366576 6 H s 158 -2.880115 8 H s 168 2.878078 9 H s 45 -2.289659 2 C py 16 1.828750 1 C py 82 1.807677 3 S py 46 -1.646059 2 C pz Vector 34 Occ=0.000000D+00 E= 8.481996D-02 MO Center= -4.5D-01, -5.9D-03, -2.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -11.984429 2 C s 14 10.953897 1 C s 80 8.115071 3 S s 109 -5.240573 4 C s 15 4.267959 1 C px 44 4.170217 2 C px 110 3.023630 4 C px 178 -2.914288 10 H s 128 2.198056 5 H s 112 -1.106297 4 C pz Vector 35 Occ=0.000000D+00 E= 1.021256D-01 MO Center= -1.3D-02, -6.1D-02, 6.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.145825 1 C py 111 2.011376 4 C py 45 -1.578629 2 C py 17 1.474810 1 C pz 112 1.471535 4 C pz 82 -1.140888 3 S py 197 -0.968295 12 H s 187 0.953348 11 H s 46 -0.947750 2 C pz 137 0.849843 6 H s Vector 36 Occ=0.000000D+00 E= 1.033130D-01 MO Center= -1.1D-03, -1.1D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.889663 1 C s 43 -8.525310 2 C s 109 -5.032500 4 C s 44 4.588437 2 C px 15 4.163743 1 C px 46 -2.953456 2 C pz 80 -2.744408 3 S s 45 2.031962 2 C py 128 -1.833772 5 H s 178 1.730833 10 H s Vector 37 Occ=0.000000D+00 E= 1.163371D-01 MO Center= 1.4D+00, -3.3D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.029742 1 C s 109 5.613326 4 C s 44 4.664570 2 C px 43 -3.204860 2 C s 15 2.986696 1 C px 158 -2.761299 8 H s 168 -2.773429 9 H s 198 -2.073322 12 H s 188 -2.052982 11 H s 105 -1.686876 4 C s Vector 38 Occ=0.000000D+00 E= 1.242086D-01 MO Center= -9.9D-01, 1.3D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.888007 2 C s 80 -7.285594 3 S s 83 -3.987459 3 S pz 82 2.912904 3 S py 46 -2.821210 2 C pz 15 -2.792915 1 C px 39 -2.421665 2 C s 128 -2.307849 5 H s 45 2.072208 2 C py 148 -1.565419 7 H s Vector 39 Occ=0.000000D+00 E= 1.243949D-01 MO Center= -2.0D+00, -7.1D-01, 9.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.807755 1 C s 43 -12.124560 2 C s 80 10.824229 3 S s 46 3.447428 2 C pz 138 -2.914952 6 H s 148 -2.888624 7 H s 128 -2.865829 5 H s 83 2.754629 3 S pz 45 -2.519875 2 C py 82 -2.020635 3 S py Vector 40 Occ=0.000000D+00 E= 1.364427D-01 MO Center= -5.7D-01, -1.9D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.160113 1 C s 43 -10.970753 2 C s 15 6.744216 1 C px 109 -6.527963 4 C s 44 5.135017 2 C px 81 4.806937 3 S px 158 -3.762251 8 H s 168 -3.653749 9 H s 138 3.173990 6 H s 148 3.148488 7 H s Vector 41 Occ=0.000000D+00 E= 1.440550D-01 MO Center= 4.2D-01, -4.0D-01, 5.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 -5.754978 9 H s 158 5.656094 8 H s 45 5.329262 2 C py 46 3.912079 2 C pz 188 2.932275 11 H s 198 -2.851398 12 H s 111 2.398088 4 C py 112 1.707693 4 C pz 82 -1.501153 3 S py 83 -1.128194 3 S pz Vector 42 Occ=0.000000D+00 E= 1.468230D-01 MO Center= -6.0D-01, -2.8D-01, 5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 5.557841 6 H s 148 -5.228310 7 H s 80 4.639181 3 S s 16 4.320896 1 C py 188 -4.338231 11 H s 198 3.710876 12 H s 111 -3.590024 4 C py 109 -3.489135 4 C s 168 -3.098968 9 H s 17 2.705978 1 C pz Vector 43 Occ=0.000000D+00 E= 1.472167D-01 MO Center= 1.5D+00, 5.4D-01, -8.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 18.077143 3 S s 109 -13.892138 4 C s 14 -10.674288 1 C s 178 7.154106 10 H s 112 4.412067 4 C pz 46 4.025833 2 C pz 44 -3.734726 2 C px 81 3.643896 3 S px 158 -3.226414 8 H s 45 -2.788487 2 C py Vector 44 Occ=0.000000D+00 E= 1.509889D-01 MO Center= -7.3D-01, -2.7D-01, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.754530 2 C s 14 -11.849945 1 C s 128 -5.398735 5 H s 17 4.520694 1 C pz 178 -4.074258 10 H s 109 3.863852 4 C s 81 -3.835324 3 S px 112 -3.400899 4 C pz 138 3.190709 6 H s 16 -3.168741 1 C py Vector 45 Occ=0.000000D+00 E= 1.578453D-01 MO Center= 5.2D-01, 6.8D-01, -9.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 35.000894 3 S s 43 -29.359338 2 C s 109 -23.754157 4 C s 14 22.320384 1 C s 81 12.077267 3 S px 110 9.994023 4 C px 44 7.710572 2 C px 15 5.200062 1 C px 83 3.199896 3 S pz 178 -3.119153 10 H s Vector 46 Occ=0.000000D+00 E= 1.658044D-01 MO Center= 1.2D+00, -2.7D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.231417 1 C s 43 -18.061328 2 C s 109 -12.854868 4 C s 44 10.460992 2 C px 80 8.011743 3 S s 15 4.726882 1 C px 188 3.885916 11 H s 198 3.885652 12 H s 158 -2.848831 8 H s 168 -2.824319 9 H s Vector 47 Occ=0.000000D+00 E= 1.752065D-01 MO Center= -4.2D-01, -5.6D-01, 7.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 36.611344 2 C s 14 -20.218570 1 C s 80 -11.786094 3 S s 128 6.202442 5 H s 109 -4.707399 4 C s 15 -4.238108 1 C px 44 -4.170522 2 C px 178 -3.910484 10 H s 198 3.826207 12 H s 188 3.677076 11 H s Vector 48 Occ=0.000000D+00 E= 1.768540D-01 MO Center= -9.7D-01, -4.2D-01, 5.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.710761 2 C py 138 -3.040436 6 H s 148 2.989631 7 H s 46 2.676164 2 C pz 167 -2.528708 9 H s 157 2.459050 8 H s 188 2.232273 11 H s 16 -2.123609 1 C py 198 -1.929904 12 H s 17 -1.661098 1 C pz Vector 49 Occ=0.000000D+00 E= 1.895350D-01 MO Center= 1.8D+00, -7.9D-02, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 4.194017 8 H s 168 -4.200066 9 H s 188 -3.995916 11 H s 198 4.006814 12 H s 45 3.490410 2 C py 46 2.598595 2 C pz 197 -2.155882 12 H s 187 2.118207 11 H s 107 1.409677 4 C py 111 -1.248083 4 C py Vector 50 Occ=0.000000D+00 E= 2.003566D-01 MO Center= -1.1D+00, -5.0D-01, 6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 -4.006645 9 H s 158 3.984159 8 H s 138 -2.953055 6 H s 148 2.967123 7 H s 198 2.466000 12 H s 188 -2.439951 11 H s 137 1.938683 6 H s 147 -1.932669 7 H s 157 -1.578979 8 H s 167 1.584068 9 H s Vector 51 Occ=0.000000D+00 E= 2.068738D-01 MO Center= -5.2D-01, -6.4D-01, 8.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.805849 1 C s 43 -17.085197 2 C s 44 12.563088 2 C px 15 5.899321 1 C px 109 -5.370525 4 C s 80 4.576854 3 S s 112 -3.383475 4 C pz 127 -3.191293 5 H s 111 2.498852 4 C py 158 -2.422806 8 H s Vector 52 Occ=0.000000D+00 E= 2.214439D-01 MO Center= -4.9D-01, -3.8D-01, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 43.831749 1 C s 43 -31.642943 2 C s 44 20.323841 2 C px 109 -14.847804 4 C s 15 12.956389 1 C px 178 -6.215093 10 H s 110 5.999897 4 C px 81 5.224536 3 S px 112 -4.631330 4 C pz 46 -4.246397 2 C pz Vector 53 Occ=0.000000D+00 E= 2.402602D-01 MO Center= -1.5D-01, -4.4D-02, 6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.914893 2 C s 80 -7.180387 3 S s 46 -3.024635 2 C pz 178 -2.944281 10 H s 177 -2.903410 10 H s 14 -2.872941 1 C s 105 2.744601 4 C s 81 2.631694 3 S px 83 -2.564324 3 S pz 112 -2.477056 4 C pz Vector 54 Occ=0.000000D+00 E= 2.693270D-01 MO Center= -6.1D-01, -2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 44.483391 2 C s 14 -36.209204 1 C s 80 -9.639142 3 S s 15 -7.177549 1 C px 10 -5.923621 1 C s 109 -5.566685 4 C s 39 4.796047 2 C s 44 -4.698305 2 C px 157 -3.713173 8 H s 167 -3.721102 9 H s Vector 55 Occ=0.000000D+00 E= 2.952359D-01 MO Center= 1.3D+00, 1.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 40.166415 4 C s 14 -31.211077 1 C s 43 31.292238 2 C s 80 -30.347613 3 S s 44 -9.476554 2 C px 110 -9.097532 4 C px 81 -8.916806 3 S px 15 -6.407526 1 C px 187 -5.541315 11 H s 197 -5.547640 12 H s Vector 56 Occ=0.000000D+00 E= 3.079401D-01 MO Center= -2.8D-01, 2.6D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.413004 2 C s 80 -13.328287 3 S s 14 12.162341 1 C s 44 6.638117 2 C px 46 -4.671343 2 C pz 39 4.437473 2 C s 109 -4.028334 4 C s 45 3.385529 2 C py 64 -3.157851 3 S s 79 -2.968198 3 S pz Vector 57 Occ=0.000000D+00 E= 3.195714D-01 MO Center= 2.3D-03, 5.6D-01, -7.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 -2.335640 3 S py 78 2.138550 3 S py 148 1.962528 7 H s 138 -1.877060 6 H s 83 -1.586042 3 S pz 79 1.516025 3 S pz 16 -1.243469 1 C py 45 1.113440 2 C py 17 -0.951575 1 C pz 46 0.861786 2 C pz Vector 58 Occ=0.000000D+00 E= 3.243215D-01 MO Center= -5.6D-01, -1.2D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.960219 1 C s 80 -12.244934 3 S s 43 8.269814 2 C s 44 4.918644 2 C px 10 4.192469 1 C s 137 -3.709305 6 H s 147 -3.713613 7 H s 83 -3.447767 3 S pz 109 3.436949 4 C s 167 -3.334029 9 H s Vector 59 Occ=0.000000D+00 E= 3.568344D-01 MO Center= 2.1D-01, 3.1D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -14.863308 4 C s 14 14.318986 1 C s 80 7.387630 3 S s 44 4.995976 2 C px 81 4.885262 3 S px 158 -2.875177 8 H s 168 -2.887092 9 H s 127 -2.845750 5 H s 15 2.693978 1 C px 77 -2.390440 3 S px Vector 60 Occ=0.000000D+00 E= 3.616309D-01 MO Center= 5.3D-01, 2.1D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.626258 11 H s 111 1.452549 4 C py 198 -1.458590 12 H s 78 -1.299898 3 S py 187 1.283328 11 H s 197 -1.155900 12 H s 16 -1.120040 1 C py 138 -0.964737 6 H s 112 0.951940 4 C pz 148 0.942130 7 H s Vector 61 Occ=0.000000D+00 E= 3.787966D-01 MO Center= -3.6D-01, 3.5D-02, -4.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.958793 2 C s 80 -13.889858 3 S s 14 -7.228540 1 C s 10 -6.626662 1 C s 83 -3.428520 3 S pz 109 2.826247 4 C s 82 2.516085 3 S py 39 2.396008 2 C s 178 -2.256006 10 H s 128 2.068821 5 H s Vector 62 Occ=0.000000D+00 E= 3.932565D-01 MO Center= 3.3D-01, 4.9D-02, -5.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 3.408182 2 C py 46 2.441266 2 C pz 168 -2.317454 9 H s 158 2.291540 8 H s 167 -2.172431 9 H s 157 2.145858 8 H s 78 -1.185391 3 S py 197 1.069272 12 H s 187 -1.058465 11 H s 16 -0.988996 1 C py Vector 63 Occ=0.000000D+00 E= 4.021957D-01 MO Center= -1.0D-01, 5.1D-03, -1.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.498778 2 C s 14 -13.529576 1 C s 80 -13.574739 3 S s 109 9.695637 4 C s 39 -4.474542 2 C s 44 -3.920340 2 C px 64 -3.453809 3 S s 15 -3.270195 1 C px 46 -3.004043 2 C pz 81 -2.576050 3 S px Vector 64 Occ=0.000000D+00 E= 4.359205D-01 MO Center= -1.4D+00, -6.4D-01, 8.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 2.317747 6 H s 147 -2.304902 7 H s 158 2.130667 8 H s 168 -2.139088 9 H s 16 1.728855 1 C py 157 1.672436 8 H s 167 -1.676330 9 H s 45 1.504326 2 C py 17 1.271822 1 C pz 138 1.146909 6 H s Vector 65 Occ=0.000000D+00 E= 4.462526D-01 MO Center= -8.7D-01, -2.3D-01, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.325546 1 C s 109 -11.295520 4 C s 43 -10.650145 2 C s 80 9.947608 3 S s 44 7.281121 2 C px 105 -5.266595 4 C s 81 3.928080 3 S px 17 -3.647845 1 C pz 15 3.393672 1 C px 64 -3.409932 3 S s Vector 66 Occ=0.000000D+00 E= 4.797238D-01 MO Center= 1.0D+00, -1.3D-01, 1.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.434035 2 C s 39 8.069161 2 C s 80 -3.321033 3 S s 112 -3.120898 4 C pz 35 -2.578330 2 C s 111 2.375210 4 C py 81 -2.330715 3 S px 167 -2.204178 9 H s 157 -2.179337 8 H s 64 -1.940673 3 S s Vector 67 Occ=0.000000D+00 E= 4.867582D-01 MO Center= 1.7D+00, 4.1D-01, -5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 2.075973 4 C py 197 -1.740764 12 H s 187 1.676304 11 H s 112 1.607292 4 C pz 198 -1.594248 12 H s 45 1.537949 2 C py 188 1.510528 11 H s 82 -1.236699 3 S py 148 1.217451 7 H s 16 -1.191764 1 C py Vector 68 Occ=0.000000D+00 E= 5.060646D-01 MO Center= -2.7D-01, -2.5D-01, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.665381 1 C s 43 -21.096040 2 C s 10 13.722443 1 C s 44 8.803493 2 C px 105 6.345769 4 C s 80 5.511760 3 S s 15 4.505092 1 C px 6 -4.421430 1 C s 39 -3.499210 2 C s 109 -3.411933 4 C s Vector 69 Occ=0.000000D+00 E= 5.253393D-01 MO Center= -1.4D+00, -6.2D-01, 8.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.486390 6 H s 148 -2.472270 7 H s 16 2.396274 1 C py 45 -2.352109 2 C py 17 1.686424 1 C pz 46 -1.694704 2 C pz 12 -1.642033 1 C py 167 1.645040 9 H s 157 -1.599097 8 H s 13 -1.179240 1 C pz Vector 70 Occ=0.000000D+00 E= 5.343157D-01 MO Center= -2.6D-01, -3.0D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 13.326380 4 C s 14 -11.593341 1 C s 43 6.871295 2 C s 44 -5.037173 2 C px 39 -4.792585 2 C s 101 -4.288620 4 C s 81 3.286826 3 S px 197 -2.968889 12 H s 187 -2.936703 11 H s 77 -2.791601 3 S px Vector 71 Occ=0.000000D+00 E= 5.384080D-01 MO Center= 7.0D-01, -2.2D-01, 2.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.816862 1 C s 43 -8.160992 2 C s 109 -8.037224 4 C s 64 6.841567 3 S s 44 4.579718 2 C px 105 -4.303345 4 C s 39 3.408450 2 C s 80 -2.745221 3 S s 15 2.725590 1 C px 106 2.143324 4 C px Vector 72 Occ=0.000000D+00 E= 5.454042D-01 MO Center= 1.6D+00, 4.2D-01, -5.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 5.626079 4 C s 10 5.536725 1 C s 43 4.386204 2 C s 178 3.709541 10 H s 80 -3.507165 3 S s 106 2.157414 4 C px 101 -1.892133 4 C s 77 1.839282 3 S px 110 -1.832803 4 C px 177 -1.819502 10 H s Vector 73 Occ=0.000000D+00 E= 5.567716D-01 MO Center= -5.5D-01, -4.7D-01, 6.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.570485 1 C s 109 -5.288865 4 C s 39 -4.544651 2 C s 168 -2.944211 9 H s 158 -2.914565 8 H s 44 2.592483 2 C px 6 -2.141577 1 C s 80 2.060501 3 S s 43 1.794894 2 C s 105 1.732808 4 C s Vector 74 Occ=0.000000D+00 E= 5.614397D-01 MO Center= 4.4D-01, -3.1D-01, 4.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.212820 1 C s 43 -2.903717 2 C s 14 2.264152 1 C s 107 -2.144132 4 C py 197 1.848376 12 H s 41 -1.827530 2 C py 188 1.737477 11 H s 105 -1.659836 4 C s 167 1.567161 9 H s 168 -1.510802 9 H s Vector 75 Occ=0.000000D+00 E= 5.616585D-01 MO Center= -1.5D+00, -8.2D-01, 1.1D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.368395 1 C s 43 -10.103239 2 C s 14 8.435188 1 C s 105 -5.824473 4 C s 109 -4.721842 4 C s 6 -3.883028 1 C s 80 3.680448 3 S s 127 -3.600635 5 H s 44 3.411615 2 C px 15 3.261966 1 C px Vector 76 Occ=0.000000D+00 E= 5.713120D-01 MO Center= -1.6D+00, -4.8D-01, 6.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.875953 1 C py 137 2.665059 6 H s 147 -2.640943 7 H s 138 -2.404251 6 H s 148 2.401431 7 H s 13 2.111994 1 C pz 157 -1.620189 8 H s 167 1.620917 9 H s 41 -1.418038 2 C py 42 -1.036520 2 C pz Vector 77 Occ=0.000000D+00 E= 5.746399D-01 MO Center= 1.5D-01, -2.8D-01, 3.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.516951 2 C s 43 13.971363 2 C s 14 -10.317160 1 C s 109 8.659345 4 C s 80 -7.658990 3 S s 105 6.658011 4 C s 10 -6.262132 1 C s 64 -5.751190 3 S s 35 -4.839483 2 C s 167 -3.905550 9 H s Vector 78 Occ=0.000000D+00 E= 5.835172D-01 MO Center= 1.0D+00, -2.6D-01, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.363565 11 H s 198 -3.361740 12 H s 158 -2.915229 8 H s 168 2.925270 9 H s 107 -2.419567 4 C py 41 2.321884 2 C py 157 2.290016 8 H s 167 -2.168806 9 H s 197 2.084085 12 H s 187 -1.973244 11 H s Vector 79 Occ=0.000000D+00 E= 5.896776D-01 MO Center= 4.4D-03, -2.6D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.561130 2 C s 14 5.791313 1 C s 109 -4.052605 4 C s 44 4.023890 2 C px 15 3.196072 1 C px 43 -3.158556 2 C s 11 -2.931334 1 C px 81 2.508702 3 S px 35 -2.491125 2 C s 105 -2.452973 4 C s Vector 80 Occ=0.000000D+00 E= 6.061303D-01 MO Center= 5.1D-01, -7.9D-02, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.832028 1 C s 105 -9.674688 4 C s 109 -9.415672 4 C s 80 9.019201 3 S s 40 4.212513 2 C px 177 3.540759 10 H s 44 -3.422321 2 C px 39 -2.814569 2 C s 6 -2.653854 1 C s 101 2.559971 4 C s Vector 81 Occ=0.000000D+00 E= 6.613642D-01 MO Center= -6.2D-01, -2.1D-01, 2.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.014140 1 C s 80 -10.642567 3 S s 43 7.546358 2 C s 109 5.272083 4 C s 39 4.656490 2 C s 137 -4.127544 6 H s 147 -4.129994 7 H s 64 -3.705048 3 S s 10 3.150783 1 C s 157 -3.080269 8 H s Vector 82 Occ=0.000000D+00 E= 6.930535D-01 MO Center= -2.9D-01, -2.3D-01, 3.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.926165 2 C s 109 -11.242379 4 C s 10 4.583582 1 C s 64 -3.835609 3 S s 105 3.220934 4 C s 81 3.204890 3 S px 157 -3.070805 8 H s 167 -3.078916 9 H s 14 -2.843906 1 C s 110 2.585588 4 C px Vector 83 Occ=0.000000D+00 E= 7.123071D-01 MO Center= 2.1D-01, -1.5D-01, 2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.151108 2 C py 78 -0.983534 3 S py 42 0.816064 2 C pz 107 0.730685 4 C py 79 -0.707269 3 S pz 82 0.691504 3 S py 166 -0.584130 9 H s 156 0.575030 8 H s 83 0.538328 3 S pz 108 0.536923 4 C pz Vector 84 Occ=0.000000D+00 E= 7.196195D-01 MO Center= -5.0D-01, -1.8D-02, 2.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 30.755378 1 C s 43 -23.370463 2 C s 109 -12.011753 4 C s 80 8.998659 3 S s 44 8.016076 2 C px 15 5.870194 1 C px 64 3.699045 3 S s 81 3.538454 3 S px 127 -2.987160 5 H s 137 -2.951575 6 H s Vector 85 Occ=0.000000D+00 E= 7.263496D-01 MO Center= 9.0D-01, -1.6D-02, 1.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 1.241872 8 H s 168 -1.224198 9 H s 107 1.141136 4 C py 45 1.032026 2 C py 108 0.842617 4 C pz 41 -0.806835 2 C py 46 0.806549 2 C pz 188 -0.786300 11 H s 198 0.762570 12 H s 91 -0.753066 3 S dxy Vector 86 Occ=0.000000D+00 E= 7.306298D-01 MO Center= 2.0D-01, 1.7D-01, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.122047 2 C s 80 -15.075441 3 S s 39 -9.986057 2 C s 14 -9.340573 1 C s 109 8.422241 4 C s 64 7.223174 3 S s 105 -3.918763 4 C s 10 3.526426 1 C s 83 -3.185170 3 S pz 81 -3.131240 3 S px Vector 87 Occ=0.000000D+00 E= 7.698220D-01 MO Center= 2.3D-01, -8.8D-04, -2.1D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 12.650106 4 C s 80 -9.985353 3 S s 43 7.749350 2 C s 14 -4.712933 1 C s 105 -3.712872 4 C s 64 3.185004 3 S s 44 -3.128968 2 C px 110 -2.956505 4 C px 81 -2.072159 3 S px 40 1.910571 2 C px Vector 88 Occ=0.000000D+00 E= 7.830551D-01 MO Center= -2.9D-01, 2.2D-03, -2.7D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.735387 2 C s 39 -12.263643 2 C s 14 -12.169525 1 C s 10 10.134784 1 C s 40 3.506863 2 C px 35 3.018329 2 C s 15 -2.848045 1 C px 11 2.801220 1 C px 44 -2.795776 2 C px 105 -2.570544 4 C s Vector 89 Occ=0.000000D+00 E= 7.961537D-01 MO Center= 9.7D-01, 3.7D-02, -5.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 8.389262 4 C s 10 7.584980 1 C s 14 -7.485607 1 C s 105 -6.103989 4 C s 44 -3.699537 2 C px 40 3.489547 2 C px 81 -2.927816 3 S px 11 2.881747 1 C px 43 -2.444813 2 C s 101 2.429649 4 C s Vector 90 Occ=0.000000D+00 E= 8.027347D-01 MO Center= -6.6D-01, -4.4D-01, 6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.719909 2 C py 12 -1.397933 1 C py 42 1.269260 2 C pz 138 1.154536 6 H s 148 -1.157912 7 H s 156 1.028839 8 H s 13 -1.018592 1 C pz 166 -1.020558 9 H s 45 -0.969037 2 C py 16 0.913147 1 C py Vector 91 Occ=0.000000D+00 E= 8.687095D-01 MO Center= 6.4D-01, -1.7D-02, 1.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.927559 2 C py 42 0.685538 2 C pz 157 0.672944 8 H s 167 -0.661882 9 H s 194 -0.563005 11 H pz 12 -0.515408 1 C py 166 -0.516409 9 H s 203 -0.517702 12 H py 156 0.513631 8 H s 183 0.510248 10 H py Vector 92 Occ=0.000000D+00 E= 8.823232D-01 MO Center= -9.4D-01, -4.1D-01, 5.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -0.574919 7 H pz 133 0.571771 5 H py 143 -0.526932 6 H py 134 0.417810 5 H pz 194 0.350215 11 H pz 183 -0.334428 10 H py 78 -0.329206 3 S py 203 0.317146 12 H py 41 0.281284 2 C py 79 -0.244924 3 S pz Vector 93 Occ=0.000000D+00 E= 9.865185D-01 MO Center= -2.8D-02, -2.5D-01, 3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.151072 6 H s 146 -1.142272 7 H s 156 -1.120392 8 H s 166 1.124084 9 H s 196 1.083079 12 H s 186 -1.073485 11 H s 45 1.009200 2 C py 120 -0.935289 4 C dxy 25 -0.930340 1 C dxy 12 0.882287 1 C py Vector 94 Occ=0.000000D+00 E= 9.924632D-01 MO Center= -4.3D-01, -4.4D-01, 6.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.360542 1 C s 109 -5.228987 4 C s 105 4.665458 4 C s 43 -4.478964 2 C s 80 3.557355 3 S s 64 -3.440597 3 S s 44 2.883121 2 C px 40 -2.297474 2 C px 39 1.767936 2 C s 15 1.721062 1 C px Vector 95 Occ=0.000000D+00 E= 1.018518D+00 MO Center= 2.1D-01, -2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.967629 1 C s 39 2.536819 2 C s 43 -2.424857 2 C s 64 -1.919580 3 S s 44 1.899338 2 C px 176 -1.629344 10 H s 40 -1.581631 2 C px 80 1.568747 3 S s 10 -1.466004 1 C s 121 -1.341625 4 C dxz Vector 96 Occ=0.000000D+00 E= 1.073062D+00 MO Center= -9.1D-01, -4.9D-01, 6.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.870203 2 C s 13 1.585809 1 C pz 176 1.387755 10 H s 35 -1.285148 2 C s 43 1.284829 2 C s 10 1.193209 1 C s 12 -1.173651 1 C py 126 -1.168286 5 H s 53 -1.085880 2 C dxx 40 1.073221 2 C px Vector 97 Occ=0.000000D+00 E= 1.082904D+00 MO Center= 5.2D-01, -2.3D-01, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.815149 2 C py 42 2.035486 2 C pz 107 1.564952 4 C py 12 -1.146526 1 C py 108 1.138513 4 C pz 156 1.114642 8 H s 157 1.116919 8 H s 167 -1.114965 9 H s 166 -1.103392 9 H s 13 -0.821521 1 C pz Vector 98 Occ=0.000000D+00 E= 1.090373D+00 MO Center= 5.2D-01, -1.6D-01, 2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.781769 2 C py 12 -2.307057 1 C py 107 -2.110760 4 C py 42 2.036649 2 C pz 13 -1.699893 1 C pz 108 -1.575837 4 C pz 196 1.378202 12 H s 186 -1.361462 11 H s 156 1.269830 8 H s 166 -1.270827 9 H s Vector 99 Occ=0.000000D+00 E= 1.118075D+00 MO Center= 1.1D+00, 1.1D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.456554 1 C s 80 3.204857 3 S s 108 -2.485464 4 C pz 43 -2.459843 2 C s 105 2.050907 4 C s 107 1.825301 4 C py 176 -1.595882 10 H s 178 1.487592 10 H s 64 -1.437484 3 S s 42 -1.346007 2 C pz Vector 100 Occ=0.000000D+00 E= 1.129189D+00 MO Center= 4.1D-01, -9.9D-02, 6.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.526407 1 C s 43 -4.007878 2 C s 39 -2.748368 2 C s 44 2.663062 2 C px 64 2.341338 3 S s 40 -2.104061 2 C px 10 1.923089 1 C s 6 -1.907988 1 C s 105 -1.655141 4 C s 29 -1.585930 1 C dzz Vector 101 Occ=0.000000D+00 E= 1.130715D+00 MO Center= 1.0D-01, 2.1D-02, 3.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.707521 1 C py 146 -1.404051 7 H s 13 1.384150 1 C pz 136 1.382669 6 H s 120 0.908201 4 C dxy 122 -0.903119 4 C dyy 187 -0.863341 11 H s 27 0.843367 1 C dyy 197 0.822891 12 H s 186 0.796378 11 H s Vector 102 Occ=0.000000D+00 E= 1.140946D+00 MO Center= -2.1D-01, -4.0D-01, 5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.975942 2 C s 14 -3.518391 1 C s 40 2.167794 2 C px 105 -1.933365 4 C s 44 -1.891147 2 C px 42 1.710664 2 C pz 13 -1.521471 1 C pz 80 -1.400918 3 S s 127 1.339638 5 H s 41 -1.252932 2 C py Vector 103 Occ=0.000000D+00 E= 1.172322D+00 MO Center= 2.0D-01, -6.3D-02, 7.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.077304 4 C s 105 3.891138 4 C s 80 -3.822658 3 S s 39 -3.511943 2 C s 43 2.665765 2 C s 14 -2.583824 1 C s 42 2.411411 2 C pz 35 2.067154 2 C s 13 -1.891751 1 C pz 41 -1.767768 2 C py Vector 104 Occ=0.000000D+00 E= 1.180011D+00 MO Center= -6.0D-01, -5.7D-01, 7.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.073651 1 C py 13 1.522983 1 C pz 54 1.284159 2 C dxy 186 -1.119497 11 H s 196 1.098234 12 H s 138 -1.029865 6 H s 148 1.020452 7 H s 55 0.941136 2 C dxz 107 -0.896472 4 C py 133 -0.843424 5 H py Vector 105 Occ=0.000000D+00 E= 1.188531D+00 MO Center= -9.1D-01, -5.4D-01, 7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.343212 2 C py 54 -1.339979 2 C dxy 158 1.318134 8 H s 168 -1.311133 9 H s 25 1.184867 1 C dxy 137 1.102261 6 H s 147 -1.100334 7 H s 157 1.024226 8 H s 167 -1.026936 9 H s 156 -1.018046 8 H s Vector 106 Occ=0.000000D+00 E= 1.230693D+00 MO Center= -1.3D+00, -5.8D-01, 8.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.268749 1 C s 43 -13.019574 2 C s 10 9.399786 1 C s 80 4.937862 3 S s 109 -4.753410 4 C s 44 4.051305 2 C px 11 4.001255 1 C px 6 -2.637838 1 C s 27 -2.402843 1 C dyy 29 -2.380745 1 C dzz Vector 107 Occ=0.000000D+00 E= 1.250771D+00 MO Center= 1.2D+00, 2.4D-01, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 8.803840 4 C s 64 -5.876238 3 S s 106 -4.567885 4 C px 39 2.511757 2 C s 77 -2.462963 3 S px 101 -2.404754 4 C s 124 -2.272867 4 C dzz 122 -2.049247 4 C dyy 80 2.014239 3 S s 74 -1.842252 3 S px Vector 108 Occ=0.000000D+00 E= 1.256654D+00 MO Center= -1.1D+00, -4.9D-01, 6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.807126 2 C s 35 -2.873997 2 C s 64 -2.823804 3 S s 105 -2.492454 4 C s 43 2.325123 2 C s 53 -2.184668 2 C dxx 42 -1.947208 2 C pz 56 -1.863275 2 C dyy 40 1.637813 2 C px 81 -1.631507 3 S px Vector 109 Occ=0.000000D+00 E= 1.320111D+00 MO Center= 8.0D-01, 6.1D-02, -9.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.538087 4 C dxy 122 1.192232 4 C dyy 124 -1.192066 4 C dzz 121 1.104315 4 C dxz 54 -1.004358 2 C dxy 183 -0.952728 10 H py 45 -0.885677 2 C py 147 0.859094 7 H s 137 -0.839336 6 H s 25 -0.773668 1 C dxy Vector 110 Occ=0.000000D+00 E= 1.335359D+00 MO Center= 2.9D-01, -1.5D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.827159 4 C dxy 156 -1.469260 8 H s 166 1.469529 9 H s 56 1.359386 2 C dyy 58 -1.336379 2 C dzz 121 1.312426 4 C dxz 158 1.152513 8 H s 41 -1.144388 2 C py 168 -1.126808 9 H s 45 1.052576 2 C py Vector 111 Occ=0.000000D+00 E= 1.340450D+00 MO Center= 1.1D+00, 1.2D-01, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.423255 2 C s 105 -4.794445 4 C s 80 -4.436012 3 S s 39 3.849471 2 C s 101 2.968354 4 C s 64 -2.272073 3 S s 124 2.189071 4 C dzz 119 2.156813 4 C dxx 109 2.007981 4 C s 11 -1.960163 1 C px Vector 112 Occ=0.000000D+00 E= 1.381659D+00 MO Center= -7.0D-01, -5.1D-01, 7.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.093560 2 C s 40 -4.735158 2 C px 43 -4.004831 2 C s 10 -3.331213 1 C s 44 3.225302 2 C px 56 -3.009092 2 C dyy 14 2.735274 1 C s 35 -2.614534 2 C s 24 -2.544992 1 C dxx 11 -2.457661 1 C px Vector 113 Occ=0.000000D+00 E= 1.408985D+00 MO Center= 1.4D+00, 6.6D-02, -1.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.485405 4 C s 101 -3.633440 4 C s 39 -3.235382 2 C s 122 -2.923151 4 C dyy 80 2.872196 3 S s 123 -2.817853 4 C dyz 14 -2.276752 1 C s 124 -2.149522 4 C dzz 106 -2.075561 4 C px 119 -2.036405 4 C dxx Vector 114 Occ=0.000000D+00 E= 1.409555D+00 MO Center= -6.5D-01, -6.6D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.733788 9 H s 157 -1.600941 8 H s 25 1.550868 1 C dxy 41 -1.444161 2 C py 42 -1.155435 2 C pz 26 1.132032 1 C dxz 166 1.134862 9 H s 29 -1.126591 1 C dzz 27 1.118623 1 C dyy 156 -1.116254 8 H s Vector 115 Occ=0.000000D+00 E= 1.422907D+00 MO Center= 3.6D-01, -1.9D-01, 2.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 3.696028 2 C px 105 -3.540996 4 C s 108 -2.729929 4 C pz 64 2.624201 3 S s 176 -2.609595 10 H s 57 -2.276984 2 C dyz 14 2.090537 1 C s 107 1.997375 4 C py 6 1.936454 1 C s 177 -1.767835 10 H s Vector 116 Occ=0.000000D+00 E= 1.443123D+00 MO Center= -4.8D-01, -2.9D-01, 4.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.330403 2 C s 126 3.151324 5 H s 109 -2.895481 4 C s 10 2.558449 1 C s 64 2.221456 3 S s 196 2.170323 12 H s 28 2.154531 1 C dyz 43 -2.120986 2 C s 6 -1.992578 1 C s 13 -1.845500 1 C pz Vector 117 Occ=0.000000D+00 E= 1.443177D+00 MO Center= 1.4D+00, -2.7D-02, 1.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.303218 11 H s 107 2.915021 4 C py 196 -2.562694 12 H s 187 2.331099 11 H s 193 2.102862 11 H py 108 1.757009 4 C pz 120 1.719875 4 C dxy 103 1.659341 4 C py 197 -1.597056 12 H s 39 1.539062 2 C s Vector 118 Occ=0.000000D+00 E= 1.451407D+00 MO Center= -1.7D+00, -5.3D-01, 7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.707276 6 H s 146 -3.718561 7 H s 12 2.651863 1 C py 156 2.462931 8 H s 166 -2.453806 9 H s 41 1.955147 2 C py 13 1.924094 1 C pz 27 1.830241 1 C dyy 29 -1.823089 1 C dzz 25 -1.790648 1 C dxy Vector 119 Occ=0.000000D+00 E= 1.461158D+00 MO Center= -7.8D-01, -4.7D-01, 6.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.867241 2 C s 10 -8.450417 1 C s 105 -4.409765 4 C s 80 -4.261265 3 S s 6 3.934914 1 C s 14 -3.949500 1 C s 27 3.658308 1 C dyy 109 2.864528 4 C s 24 2.841548 1 C dxx 29 2.805614 1 C dzz Vector 120 Occ=0.000000D+00 E= 1.479731D+00 MO Center= -8.4D-02, -1.5D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.209064 1 C s 105 -11.030878 4 C s 6 -6.729805 1 C s 39 -6.511313 2 C s 29 -5.199434 1 C dzz 27 -4.954950 1 C dyy 101 4.921004 4 C s 24 -3.971719 1 C dxx 122 3.939467 4 C dyy 124 3.855116 4 C dzz Vector 121 Occ=0.000000D+00 E= 1.498106D+00 MO Center= -8.7D-01, -5.8D-01, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.986929 2 C s 80 -5.784854 3 S s 14 -5.024793 1 C s 26 -2.718849 1 C dxz 35 2.085986 2 C s 105 2.069605 4 C s 136 2.033205 6 H s 109 2.022707 4 C s 146 2.027280 7 H s 25 1.987372 1 C dxy Vector 122 Occ=0.000000D+00 E= 1.504164D+00 MO Center= -7.0D-02, -3.2D-01, 4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.019536 2 C s 14 -5.002287 1 C s 105 -4.460439 4 C s 10 -4.000536 1 C s 53 -3.287622 2 C dxx 35 -3.248196 2 C s 6 3.149757 1 C s 58 -2.847749 2 C dzz 56 -2.804937 2 C dyy 40 2.678509 2 C px Vector 123 Occ=0.000000D+00 E= 1.559296D+00 MO Center= -5.9D-01, -5.0D-01, 6.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.217824 1 C s 105 3.864851 4 C s 14 3.794980 1 C s 39 -2.719856 2 C s 127 -2.311071 5 H s 80 -2.130682 3 S s 109 1.682031 4 C s 137 -1.620070 6 H s 147 -1.587447 7 H s 42 -1.459225 2 C pz Vector 124 Occ=0.000000D+00 E= 1.569626D+00 MO Center= -2.8D-01, 8.6D-02, 5.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -9.384291 3 S s 39 9.142841 2 C s 105 7.484122 4 C s 14 -4.450284 1 C s 43 4.110287 2 C s 90 3.013299 3 S dxx 35 -2.935523 2 C s 56 -2.806407 2 C dyy 93 2.756889 3 S dyy 95 2.724918 3 S dzz Vector 125 Occ=0.000000D+00 E= 1.570152D+00 MO Center= -6.6D-01, -4.1D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -6.147040 3 S s 39 6.004184 2 C s 105 4.910847 4 C s 54 -3.061673 2 C dxy 166 2.846006 9 H s 14 -2.728285 1 C s 25 -2.683577 1 C dxy 43 2.501135 2 C s 157 -2.177723 8 H s 55 -2.079305 2 C dxz Vector 126 Occ=0.000000D+00 E= 1.583919D+00 MO Center= 1.1D+00, -6.4D-02, 7.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -15.392989 2 C s 14 14.085909 1 C s 109 -11.963152 4 C s 80 11.715579 3 S s 39 4.834565 2 C s 44 4.362231 2 C px 64 -3.905191 3 S s 101 -3.425005 4 C s 15 3.229244 1 C px 40 -3.140592 2 C px Vector 127 Occ=0.000000D+00 E= 1.625318D+00 MO Center= -8.3D-01, -6.4D-01, 8.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.071992 2 C s 10 7.520134 1 C s 14 4.919793 1 C s 109 -4.525132 4 C s 35 4.273756 2 C s 80 -4.290947 3 S s 157 -3.694502 8 H s 167 -3.689567 9 H s 156 -3.204147 8 H s 166 -3.192959 9 H s Vector 128 Occ=0.000000D+00 E= 1.669181D+00 MO Center= 2.2D-01, -2.5D-01, 3.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.388200 2 C s 14 9.651177 1 C s 43 -8.528901 2 C s 109 7.004714 4 C s 10 -5.703316 1 C s 6 4.772912 1 C s 101 4.792584 4 C s 35 -4.746369 2 C s 53 -3.724675 2 C dxx 56 -3.492658 2 C dyy Vector 129 Occ=0.000000D+00 E= 1.790955D+00 MO Center= 1.0D-01, 4.5D-01, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.871009 3 S py 72 -1.451045 3 S py 76 1.375472 3 S pz 78 -1.200403 3 S py 73 -1.065399 3 S pz 79 -0.879095 3 S pz 54 -0.849148 2 C dxy 120 0.715023 4 C dxy 82 0.702699 3 S py 25 -0.622025 1 C dxy Vector 130 Occ=0.000000D+00 E= 1.953188D+00 MO Center= 3.0D-01, 4.0D-01, -5.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.217679 1 C s 43 -3.773173 2 C s 74 2.913966 3 S px 109 -2.564445 4 C s 71 -1.659542 3 S px 39 -1.588297 2 C s 44 1.556590 2 C px 106 1.477037 4 C px 119 -1.217951 4 C dxx 76 1.159015 3 S pz Vector 131 Occ=0.000000D+00 E= 2.011740D+00 MO Center= -2.1D-02, 3.3D-01, -4.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.613867 1 C s 43 -3.588405 2 C s 80 2.619561 3 S s 76 -2.509413 3 S pz 39 2.099371 2 C s 75 1.832923 3 S py 105 1.840370 4 C s 42 -1.758681 2 C pz 109 -1.536240 4 C s 74 1.374773 3 S px Vector 132 Occ=0.000000D+00 E= 2.287563D+00 MO Center= 1.5D-01, 4.4D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.535455 3 S dxy 91 -1.376821 3 S dxy 86 1.127014 3 S dxz 92 -1.010578 3 S dxz 107 0.644135 4 C py 108 0.470539 4 C pz 120 -0.444914 4 C dxy 156 0.399985 8 H s 166 -0.399307 9 H s 25 0.364905 1 C dxy Vector 133 Occ=0.000000D+00 E= 2.298859D+00 MO Center= 1.7D-01, 4.0D-01, -5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.028937 2 C py 87 -0.896031 3 S dyy 89 0.895780 3 S dzz 93 0.822264 3 S dyy 95 -0.823824 3 S dzz 42 0.753492 2 C pz 88 0.560594 3 S dyz 157 0.544845 8 H s 167 -0.544149 9 H s 196 -0.540715 12 H s Vector 134 Occ=0.000000D+00 E= 2.335625D+00 MO Center= -4.4D-02, 2.8D-01, -3.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.323347 1 C s 109 -1.841703 4 C s 43 -1.715462 2 C s 80 1.648685 3 S s 92 1.415766 3 S dxz 86 -1.338500 3 S dxz 64 -1.253429 3 S s 39 1.186461 2 C s 44 1.100803 2 C px 105 1.067161 4 C s Vector 135 Occ=0.000000D+00 E= 2.384897D+00 MO Center= 4.6D-02, 4.1D-01, -5.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.451231 3 S s 39 -3.832198 2 C s 105 -2.798855 4 C s 80 -2.323372 3 S s 94 -1.866152 3 S dyz 88 1.556218 3 S dyz 109 1.556006 4 C s 106 1.210512 4 C px 76 1.156950 3 S pz 42 1.121345 2 C pz Vector 136 Occ=0.000000D+00 E= 2.547426D+00 MO Center= 3.2D-01, 3.4D-01, -4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.775795 2 C s 39 2.361769 2 C s 105 -2.356407 4 C s 14 -2.339382 1 C s 74 1.754486 3 S px 106 1.577408 4 C px 109 -1.467780 4 C s 90 1.431818 3 S dxx 94 1.347149 3 S dyz 42 -1.303104 2 C pz Vector 137 Occ=0.000000D+00 E= 2.552937D+00 MO Center= -1.2D-01, -2.6D-01, 3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.012592 6 H s 146 -2.013682 7 H s 166 1.617435 9 H s 156 -1.605253 8 H s 186 1.595482 11 H s 196 -1.588755 12 H s 12 1.353454 1 C py 41 -1.340335 2 C py 13 0.990052 1 C pz 42 -0.968081 2 C pz Vector 138 Occ=0.000000D+00 E= 2.637553D+00 MO Center= 7.3D-01, -8.8D-02, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -2.183194 12 H s 186 2.169271 11 H s 136 -1.648826 6 H s 146 1.648378 7 H s 107 1.275067 4 C py 156 1.270074 8 H s 166 -1.251796 9 H s 12 -1.212654 1 C py 111 -1.097897 4 C py 198 1.096287 12 H s Vector 139 Occ=0.000000D+00 E= 2.702105D+00 MO Center= 1.2D+00, 2.3D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 3.763818 10 H s 14 2.860041 1 C s 80 -1.999860 3 S s 105 1.897949 4 C s 108 1.673671 4 C pz 178 -1.599555 10 H s 44 1.483678 2 C px 101 -1.484596 4 C s 64 1.454982 3 S s 43 -1.446218 2 C s Vector 140 Occ=0.000000D+00 E= 2.733508D+00 MO Center= -1.2D+00, -7.6D-01, 1.0D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.563060 2 C s 126 -4.536205 5 H s 14 -3.147440 1 C s 39 -2.938070 2 C s 80 -1.914087 3 S s 6 1.895007 1 C s 13 1.702574 1 C pz 156 1.680503 8 H s 166 1.680811 9 H s 128 1.372310 5 H s Vector 141 Occ=0.000000D+00 E= 2.830695D+00 MO Center= -7.8D-01, -6.1D-01, 8.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 -2.824817 9 H s 156 2.765905 8 H s 136 1.982178 6 H s 146 -1.872429 7 H s 41 1.643392 2 C py 158 -1.343798 8 H s 168 1.346724 9 H s 45 -1.227782 2 C py 42 1.210106 2 C pz 165 0.961174 9 H s Vector 142 Occ=0.000000D+00 E= 2.837714D+00 MO Center= -5.4D-01, -2.3D-01, 3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.512018 1 C s 43 -10.409954 2 C s 109 -5.369897 4 C s 80 4.123853 3 S s 44 3.084322 2 C px 176 -2.527482 10 H s 146 2.343054 7 H s 136 2.237198 6 H s 10 -2.203035 1 C s 39 2.173392 2 C s Vector 143 Occ=0.000000D+00 E= 2.931895D+00 MO Center= 1.9D-01, -3.1D-01, 4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.850985 1 C s 176 2.836820 10 H s 39 -2.797820 2 C s 101 -2.016859 4 C s 126 1.696430 5 H s 44 1.670971 2 C px 109 1.582635 4 C s 156 1.568201 8 H s 166 1.565639 9 H s 196 1.542600 12 H s Vector 144 Occ=0.000000D+00 E= 2.987061D+00 MO Center= -2.4D-01, -2.7D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.847695 6 H s 146 2.837870 7 H s 186 2.695001 11 H s 196 2.690323 12 H s 6 -2.032265 1 C s 39 -2.007693 2 C s 109 1.933881 4 C s 43 -1.906926 2 C s 101 -1.874140 4 C s 35 1.815548 2 C s Vector 145 Occ=0.000000D+00 E= 3.146594D+00 MO Center= 1.3D+00, 1.1D-01, -1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.709063 1 C s 186 -2.822530 11 H s 196 -2.796319 12 H s 10 -2.774525 1 C s 109 -2.458312 4 C s 43 -2.401404 2 C s 44 1.838011 2 C px 108 1.439208 4 C pz 105 1.404889 4 C s 146 1.335354 7 H s Vector 146 Occ=0.000000D+00 E= 3.170746D+00 MO Center= -1.3D+00, -5.8D-01, 7.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.644287 2 C s 126 -2.350739 5 H s 64 -1.836854 3 S s 28 -1.463676 1 C dyz 136 1.457731 6 H s 146 1.395293 7 H s 13 1.271296 1 C pz 80 -1.097938 3 S s 26 -0.969396 1 C dxz 63 -0.950351 3 S s Vector 147 Occ=0.000000D+00 E= 3.171544D+00 MO Center= 1.9D+00, 2.4D-01, -3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 2.404033 11 H s 196 -2.386156 12 H s 107 1.383796 4 C py 120 1.049244 4 C dxy 108 1.018841 4 C pz 103 0.878971 4 C py 122 -0.825413 4 C dyy 124 0.826183 4 C dzz 121 0.780031 4 C dxz 111 -0.653139 4 C py Vector 148 Occ=0.000000D+00 E= 3.202955D+00 MO Center= -1.8D+00, -5.8D-01, 8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.954562 6 H s 146 -1.962243 7 H s 12 1.233292 1 C py 25 -1.235038 1 C dxy 156 -1.027043 8 H s 166 1.025018 9 H s 26 -0.905156 1 C dxz 13 0.899288 1 C pz 19 0.821239 1 C dxy 16 -0.731809 1 C py Vector 149 Occ=0.000000D+00 E= 3.224870D+00 MO Center= 3.7D-01, -1.4D-01, 1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.887107 2 C s 64 -1.792613 3 S s 63 -1.634577 3 S s 176 -1.624313 10 H s 101 1.536934 4 C s 10 -1.462039 1 C s 196 -1.461213 12 H s 186 -1.445176 11 H s 109 1.395591 4 C s 102 1.385913 4 C px Vector 150 Occ=0.000000D+00 E= 3.249515D+00 MO Center= 3.4D-01, -3.1D-01, 4.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 2.051422 9 H s 10 -1.081061 1 C s 54 -1.058675 2 C dxy 105 1.060033 4 C s 55 -0.965387 2 C dxz 41 -0.911285 2 C py 120 0.836805 4 C dxy 156 -0.785764 8 H s 42 -0.728120 2 C pz 48 0.715913 2 C dxy Vector 151 Occ=0.000000D+00 E= 3.252492D+00 MO Center= 7.7D-01, -2.6D-02, -2.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.925557 1 C s 105 -3.901407 4 C s 40 2.581695 2 C px 156 -2.589376 8 H s 74 1.846458 3 S px 166 -1.776630 9 H s 106 1.695205 4 C px 109 1.501684 4 C s 11 1.370068 1 C px 102 1.211339 4 C px Vector 152 Occ=0.000000D+00 E= 3.315766D+00 MO Center= 5.6D-01, -9.6D-02, 1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.571080 4 C s 176 -2.552745 10 H s 124 1.862265 4 C dzz 39 1.843705 2 C s 105 -1.841458 4 C s 102 1.755093 4 C px 6 1.567140 1 C s 122 1.571436 4 C dyy 186 -1.546556 11 H s 196 -1.549745 12 H s Vector 153 Occ=0.000000D+00 E= 3.354555D+00 MO Center= 9.9D-01, 4.9D-02, -7.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 0.914955 9 H s 114 0.909512 4 C dxy 196 -0.908385 12 H s 186 0.903405 11 H s 156 -0.879114 8 H s 41 -0.806552 2 C py 124 0.776304 4 C dzz 122 -0.768348 4 C dyy 120 -0.725933 4 C dxy 107 0.708848 4 C py Vector 154 Occ=0.000000D+00 E= 3.398770D+00 MO Center= -6.9D-02, -2.4D-01, 3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.846571 1 C s 39 -4.468810 2 C s 40 3.223934 2 C px 11 2.685643 1 C px 80 1.823166 3 S s 156 -1.552582 8 H s 166 -1.555024 9 H s 109 -1.514300 4 C s 36 1.359733 2 C px 57 1.281461 2 C dyz Vector 155 Occ=0.000000D+00 E= 3.416111D+00 MO Center= 1.4D+00, 2.2D-01, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.619240 4 C s 64 -3.070049 3 S s 14 -2.576918 1 C s 43 2.484661 2 C s 39 2.457835 2 C s 186 1.977250 11 H s 196 1.981146 12 H s 101 -1.789979 4 C s 105 1.635995 4 C s 122 -1.408405 4 C dyy Vector 156 Occ=0.000000D+00 E= 3.440811D+00 MO Center= -8.3D-01, -5.8D-01, 8.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 -1.237681 9 H s 156 1.196486 8 H s 41 1.061368 2 C py 37 1.049774 2 C py 54 1.018778 2 C dxy 38 0.781053 2 C pz 42 0.761574 2 C pz 55 0.732208 2 C dxz 167 -0.671113 9 H s 29 0.651033 1 C dzz Vector 157 Occ=0.000000D+00 E= 3.450433D+00 MO Center= -6.3D-01, -4.4D-01, 5.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.843590 2 C s 109 -1.295480 4 C s 26 1.163504 1 C dxz 176 -1.096802 10 H s 108 -0.957939 4 C pz 28 -0.952065 1 C dyz 40 0.920085 2 C px 20 -0.895741 1 C dxz 104 -0.897678 4 C pz 25 -0.829676 1 C dxy Vector 158 Occ=0.000000D+00 E= 3.507772D+00 MO Center= -1.8D-01, -2.7D-01, 3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.361278 2 C s 11 -1.946603 1 C px 196 1.941688 12 H s 186 1.931348 11 H s 156 -1.634759 8 H s 166 -1.621621 9 H s 7 -1.497058 1 C px 101 -1.454432 4 C s 126 -1.451089 5 H s 80 -1.384899 3 S s Vector 159 Occ=0.000000D+00 E= 3.526884D+00 MO Center= -3.4D-01, -3.4D-01, 4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.418742 1 C s 80 1.976682 3 S s 11 1.552573 1 C px 42 -1.519209 2 C pz 57 -1.460670 2 C dyz 14 -1.334484 1 C s 13 1.288892 1 C pz 104 1.253945 4 C pz 136 1.251306 6 H s 146 1.234864 7 H s Vector 160 Occ=0.000000D+00 E= 3.541272D+00 MO Center= 1.4D+00, 1.6D-01, -2.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 2.959874 11 H s 196 -2.954336 12 H s 103 2.633303 4 C py 104 1.933155 4 C pz 107 1.771825 4 C py 193 1.436280 11 H py 204 1.375574 12 H pz 108 1.300953 4 C pz 120 1.287356 4 C dxy 146 -1.207954 7 H s Vector 161 Occ=0.000000D+00 E= 3.562500D+00 MO Center= -9.1D-01, -5.0D-01, 6.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.261619 6 H s 146 -2.263714 7 H s 8 2.043222 1 C py 156 -1.813256 8 H s 166 1.809759 9 H s 12 1.643687 1 C py 37 -1.549301 2 C py 9 1.490892 1 C pz 41 -1.313854 2 C py 186 -1.303237 11 H s Vector 162 Occ=0.000000D+00 E= 3.563186D+00 MO Center= -4.9D-01, -4.5D-01, 6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.306398 2 C s 39 -2.920798 2 C s 10 2.607567 1 C s 176 -2.171086 10 H s 126 -1.864010 5 H s 11 1.768008 1 C px 40 1.692799 2 C px 14 -1.522968 1 C s 26 -1.481907 1 C dxz 9 1.436867 1 C pz Vector 163 Occ=0.000000D+00 E= 3.570617D+00 MO Center= -9.8D-01, -5.6D-01, 7.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.967289 2 C dxy 25 1.802876 1 C dxy 55 1.414879 2 C dxz 26 1.265512 1 C dxz 12 0.984014 1 C py 41 -0.832831 2 C py 48 -0.816932 2 C dxy 19 -0.742439 1 C dxy 13 0.720093 1 C pz 42 -0.593483 2 C pz Vector 164 Occ=0.000000D+00 E= 3.611961D+00 MO Center= -7.8D-01, -5.7D-01, 7.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 166 -3.088352 9 H s 156 3.022075 8 H s 37 2.305219 2 C py 146 -2.238323 7 H s 136 2.196457 6 H s 41 1.726245 2 C py 38 1.695687 2 C pz 8 1.631696 1 C py 54 1.496639 2 C dxy 58 1.494353 2 C dzz Vector 165 Occ=0.000000D+00 E= 3.618442D+00 MO Center= -6.8D-01, -4.7D-01, 6.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.249517 1 C s 43 -4.298318 2 C s 126 3.737654 5 H s 6 -3.492563 1 C s 156 2.551051 8 H s 166 2.471691 9 H s 35 -2.365957 2 C s 29 -2.274012 1 C dzz 109 -2.228576 4 C s 44 2.093480 2 C px Vector 166 Occ=0.000000D+00 E= 3.684805D+00 MO Center= -1.3D-01, -3.4D-01, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.022871 2 C s 14 -3.276651 1 C s 176 2.381449 10 H s 28 2.197523 1 C dyz 40 2.128039 2 C px 10 1.895819 1 C s 136 -1.662338 6 H s 146 -1.666399 7 H s 123 1.518243 4 C dyz 104 1.444534 4 C pz Vector 167 Occ=0.000000D+00 E= 3.697911D+00 MO Center= -1.6D-01, -4.2D-01, 5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 2.037423 10 H s 136 1.754894 6 H s 146 1.746969 7 H s 105 -1.725863 4 C s 126 -1.625986 5 H s 28 -1.601397 1 C dyz 26 -1.466749 1 C dxz 9 1.428736 1 C pz 57 1.429172 2 C dyz 64 1.365716 3 S s Vector 168 Occ=0.000000D+00 E= 3.799427D+00 MO Center= -1.1D+00, -4.3D-01, 5.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.612093 7 H pz 140 0.567731 6 H py 130 -0.503455 5 H py 154 -0.468308 7 H pz 143 -0.465456 6 H py 133 0.370700 5 H py 131 -0.368800 5 H pz 191 -0.355083 11 H pz 200 -0.325737 12 H py 180 0.285378 10 H py Vector 169 Occ=0.000000D+00 E= 3.801222D+00 MO Center= 9.9D-01, 5.0D-02, -7.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.602736 11 H pz 200 0.558267 12 H py 180 -0.498285 10 H py 194 -0.444826 11 H pz 45 0.426299 2 C py 203 -0.396521 12 H py 181 -0.368182 10 H pz 183 0.368755 10 H py 151 0.357730 7 H pz 54 -0.327472 2 C dxy Vector 170 Occ=0.000000D+00 E= 3.919613D+00 MO Center= 5.7D-02, 2.4D-01, -3.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 7.267772 3 S s 63 6.482024 3 S s 43 3.866691 2 C s 80 -3.810751 3 S s 14 -3.470348 1 C s 93 -3.182970 3 S dyy 95 -3.170344 3 S dzz 90 -3.020029 3 S dxx 62 -2.684642 3 S s 39 -2.669465 2 C s Vector 171 Occ=0.000000D+00 E= 3.932390D+00 MO Center= 1.5D+00, -1.7D-01, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -0.619063 11 H px 199 0.618445 12 H px 120 0.601671 4 C dxy 192 0.487903 11 H px 202 -0.486319 12 H px 114 -0.466498 4 C dxy 121 0.443044 4 C dxz 161 -0.437744 8 H pz 170 -0.392721 9 H py 164 0.388378 8 H pz Vector 172 Occ=0.000000D+00 E= 3.940730D+00 MO Center= 1.9D-01, -5.9D-01, 8.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.640301 2 C py 173 0.612350 9 H py 161 -0.601985 8 H pz 170 -0.597806 9 H py 164 0.559938 8 H pz 156 0.473680 8 H s 38 0.467058 2 C pz 166 -0.466446 9 H s 136 -0.430187 6 H s 146 0.428253 7 H s Vector 173 Occ=0.000000D+00 E= 3.979245D+00 MO Center= 6.9D-01, 8.3D-02, -1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.409379 2 C s 14 1.717954 1 C s 10 -0.877244 1 C s 35 -0.823408 2 C s 11 -0.803881 1 C px 179 -0.769861 10 H px 64 -0.715448 3 S s 182 0.656010 10 H px 121 0.627860 4 C dxz 56 -0.622147 2 C dyy Vector 174 Occ=0.000000D+00 E= 3.999358D+00 MO Center= -8.5D-01, -4.1D-01, 5.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.661441 2 C py 156 0.641754 8 H s 136 -0.600013 6 H s 157 0.598544 8 H s 8 -0.592506 1 C py 149 0.562232 7 H px 139 -0.531568 6 H px 14 0.521220 1 C s 43 -0.509267 2 C s 166 -0.507821 9 H s Vector 175 Occ=0.000000D+00 E= 4.000516D+00 MO Center= -5.3D-01, -2.9D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.926261 1 C s 43 -6.845199 2 C s 64 3.247011 3 S s 63 2.909491 3 S s 44 1.916080 2 C px 90 -1.599120 3 S dxx 15 1.583290 1 C px 93 -1.371372 3 S dyy 95 -1.321760 3 S dzz 62 -1.219344 3 S s Vector 176 Occ=0.000000D+00 E= 4.037819D+00 MO Center= -1.2D+00, -4.5D-01, 6.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.721514 1 C s 43 -3.387427 2 C s 11 -1.352297 1 C px 80 1.025833 3 S s 7 -0.978874 1 C px 15 0.816136 1 C px 127 -0.811977 5 H s 64 0.805988 3 S s 109 -0.792501 4 C s 36 -0.768866 2 C px Vector 177 Occ=0.000000D+00 E= 4.045425D+00 MO Center= -3.8D-02, -2.0D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.710577 2 C py 156 0.619719 8 H s 166 -0.610546 9 H s 162 -0.601496 8 H px 172 0.594668 9 H px 167 -0.545593 9 H s 157 0.541766 8 H s 152 -0.529862 7 H px 142 0.523692 6 H px 42 0.520744 2 C pz Vector 178 Occ=0.000000D+00 E= 4.107917D+00 MO Center= 2.6D-02, -2.9D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.369460 4 C s 80 -1.207655 3 S s 64 0.893834 3 S s 39 -0.761177 2 C s 43 0.633910 2 C s 108 0.584479 4 C pz 42 0.560387 2 C pz 191 0.529027 11 H pz 123 -0.522177 4 C dyz 194 -0.519001 11 H pz Vector 179 Occ=0.000000D+00 E= 4.117636D+00 MO Center= 9.8D-01, -1.6D-01, 2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.235860 4 C s 14 -1.088612 1 C s 106 0.918033 4 C px 80 -0.888108 3 S s 44 -0.813648 2 C px 43 0.691431 2 C s 108 0.605577 4 C pz 110 -0.600598 4 C px 13 -0.554590 1 C pz 42 -0.519068 2 C pz Vector 180 Occ=0.000000D+00 E= 4.119095D+00 MO Center= 6.9D-01, -8.6D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.479398 10 H py 107 0.473901 4 C py 120 0.472580 4 C dxy 183 -0.463054 10 H py 114 -0.460700 4 C dxy 191 0.372540 11 H pz 203 -0.370287 12 H py 194 -0.367857 11 H pz 181 0.349687 10 H pz 130 0.343899 5 H py Vector 181 Occ=0.000000D+00 E= 4.129983D+00 MO Center= -1.3D+00, -7.1D-01, 9.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.969419 1 C py 13 0.710234 1 C pz 133 -0.692219 5 H py 130 0.672216 5 H py 134 -0.507016 5 H pz 131 0.492181 5 H pz 154 -0.452471 7 H pz 137 0.436339 6 H s 147 -0.436055 7 H s 151 0.430792 7 H pz Vector 182 Occ=0.000000D+00 E= 4.167583D+00 MO Center= -2.2D-01, -3.2D-01, 4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.771727 2 C s 80 -1.550891 3 S s 14 -1.299505 1 C s 109 1.114202 4 C s 39 0.947888 2 C s 106 0.913183 4 C px 105 -0.813732 4 C s 13 0.782404 1 C pz 42 -0.638126 2 C pz 81 -0.640686 3 S px Vector 183 Occ=0.000000D+00 E= 4.208456D+00 MO Center= 9.7D-01, -1.9D-01, 2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.389962 4 C s 14 -1.802289 1 C s 64 -1.611988 3 S s 106 -1.496839 4 C px 42 -1.157437 2 C pz 80 1.017798 3 S s 10 -0.880868 1 C s 41 0.850414 2 C py 53 -0.750854 2 C dxx 108 0.681842 4 C pz Vector 184 Occ=0.000000D+00 E= 4.241767D+00 MO Center= -1.3D+00, -6.2D-01, 8.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.502323 1 C s 40 1.916124 2 C px 43 1.748601 2 C s 105 -1.392713 4 C s 11 1.101046 1 C px 156 -1.041140 8 H s 166 -1.038489 9 H s 7 -1.016290 1 C px 142 -0.732508 6 H px 152 -0.730562 7 H px Vector 185 Occ=0.000000D+00 E= 4.336130D+00 MO Center= -5.7D-01, -7.9D-01, 1.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 3.005920 2 C px 43 2.294127 2 C s 14 -1.633372 1 C s 10 1.435071 1 C s 162 -0.940563 8 H px 172 -0.938437 9 H px 105 -0.787685 4 C s 63 -0.762740 3 S s 176 0.765508 10 H s 132 0.737613 5 H px Vector 186 Occ=0.000000D+00 E= 4.451571D+00 MO Center= 1.8D+00, 2.6D-01, -3.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.141684 4 C s 80 -4.849485 3 S s 43 3.841559 2 C s 187 -1.399855 11 H s 197 -1.400571 12 H s 14 -1.388891 1 C s 177 -1.330028 10 H s 81 -1.236554 3 S px 63 -1.216536 3 S s 101 1.198280 4 C s Vector 187 Occ=0.000000D+00 E= 4.491190D+00 MO Center= -7.8D-01, -6.0D-01, 8.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.760665 1 C s 43 2.749129 2 C s 109 -2.433868 4 C s 39 1.458149 2 C s 157 -1.340393 8 H s 167 -1.341161 9 H s 44 1.186426 2 C px 137 -1.046791 6 H s 147 -1.047096 7 H s 80 -0.989898 3 S s Vector 188 Occ=0.000000D+00 E= 4.857402D+00 MO Center= -8.0D-01, -6.6D-01, 9.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.569549 2 C s 14 -3.343216 1 C s 80 -2.385976 3 S s 7 -1.379876 1 C px 36 -1.379706 2 C px 53 1.166128 2 C dxx 24 -1.103453 1 C dxx 6 -1.063734 1 C s 35 0.993877 2 C s 157 -0.891533 8 H s Vector 189 Occ=0.000000D+00 E= 5.027990D+00 MO Center= 1.4D+00, -4.2D-02, 4.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.962781 4 C py 190 0.742949 11 H py 186 0.727476 11 H s 196 -0.726863 12 H s 104 0.708916 4 C pz 201 0.677619 12 H pz 114 0.583941 4 C dxy 116 -0.545806 4 C dyy 118 0.542113 4 C dzz 37 -0.520429 2 C py Vector 190 Occ=0.000000D+00 E= 5.046998D+00 MO Center= 2.0D+00, 5.0D-01, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.874812 1 C s 117 1.161607 4 C dyz 104 1.089726 4 C pz 176 1.000321 10 H s 44 0.842658 2 C px 103 -0.793474 4 C py 115 0.781591 4 C dxz 181 0.773004 10 H pz 43 -0.730676 2 C s 177 -0.716755 10 H s Vector 191 Occ=0.000000D+00 E= 5.048450D+00 MO Center= -3.9D-01, -4.1D-01, 5.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.904735 8 H s 166 -0.903266 9 H s 8 0.819313 1 C py 37 0.782519 2 C py 136 0.744329 6 H s 146 -0.746796 7 H s 9 0.599401 1 C pz 103 0.575921 4 C py 38 0.572976 2 C pz 19 -0.547645 1 C dxy Vector 192 Occ=0.000000D+00 E= 5.084233D+00 MO Center= -1.9D+00, -8.0D-01, 1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.190726 1 C pz 22 -1.191773 1 C dyz 126 -1.178155 5 H s 8 -0.874329 1 C py 109 -0.868961 4 C s 131 0.814456 5 H pz 43 0.734664 2 C s 127 0.697211 5 H s 20 -0.674075 1 C dxz 130 -0.594708 5 H py Vector 193 Occ=0.000000D+00 E= 5.104274D+00 MO Center= -1.1D+00, -5.9D-01, 8.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.801339 1 C py 37 -0.727214 2 C py 19 -0.683573 1 C dxy 48 -0.640295 2 C dxy 9 0.589318 1 C pz 150 0.582687 7 H py 160 -0.558605 8 H py 157 0.549024 8 H s 167 -0.548755 9 H s 38 -0.532571 2 C pz Vector 194 Occ=0.000000D+00 E= 8.777252D+00 MO Center= 1.7D+00, 3.2D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.494611 4 C s 101 6.158580 4 C s 113 -3.105518 4 C dxx 116 -3.110564 4 C dyy 118 -3.109326 4 C dzz 119 -2.639205 4 C dxx 124 -2.607207 4 C dzz 122 -2.593135 4 C dyy 97 -1.768813 4 C s 6 1.463283 1 C s Vector 195 Occ=0.000000D+00 E= 8.798519D+00 MO Center= -3.3D-01, -5.5D-01, 7.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.077152 2 C s 35 6.086746 2 C s 47 -3.154263 2 C dxx 50 -3.168257 2 C dyy 52 -3.162917 2 C dzz 56 -2.772108 2 C dyy 58 -2.785893 2 C dzz 53 -2.730548 2 C dxx 43 -1.916170 2 C s 14 1.857976 1 C s Vector 196 Occ=0.000000D+00 E= 8.819145D+00 MO Center= -1.7D+00, -6.1D-01, 8.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.997403 1 C s 6 6.161707 1 C s 14 3.341622 1 C s 21 -3.122370 1 C dyy 23 -3.121989 1 C dzz 18 -3.089858 1 C dxx 43 -3.083391 2 C s 27 -2.628594 1 C dyy 29 -2.632381 1 C dzz 24 -2.547436 1 C dxx Vector 197 Occ=0.000000D+00 E= 1.231675D+01 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 5.218150 3 S s 64 4.118237 3 S s 61 -3.189849 3 S s 84 -2.453354 3 S dxx 87 -2.450556 3 S dyy 89 -2.453677 3 S dzz 93 -1.863364 3 S dyy 90 -1.853871 3 S dxx 95 -1.850670 3 S dzz 62 1.733542 3 S s Vector 198 Occ=0.000000D+00 E= 1.738023D+01 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.116484 3 S py 66 -0.977655 3 S py 70 0.819248 3 S pz 72 -0.796988 3 S py 67 -0.717378 3 S pz 73 -0.584825 3 S pz 75 0.552776 3 S py 76 0.405747 3 S pz 78 -0.303557 3 S py 79 -0.222466 3 S pz Vector 199 Occ=0.000000D+00 E= 1.756283D+01 MO Center= 1.1D-01, 4.7D-01, -6.5D-01, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.921264 3 S px 70 0.855188 3 S pz 65 -0.795318 3 S px 64 0.742768 3 S s 67 -0.738511 3 S pz 71 -0.729610 3 S px 74 0.729577 3 S px 39 -0.694916 2 C s 73 -0.672161 3 S pz 76 0.649165 3 S pz Vector 200 Occ=0.000000D+00 E= 1.770468D+01 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.077514 3 S px 74 1.029683 3 S px 39 0.988579 2 C s 65 -0.920605 3 S px 71 -0.907651 3 S px 43 -0.789055 2 C s 70 -0.755103 3 S pz 76 -0.737126 3 S pz 14 0.682364 1 C s 67 0.645139 3 S pz Vector 201 Occ=0.000000D+00 E= 3.477563D+01 MO Center= 5.4D-01, -1.0D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.557611 4 C s 39 5.125896 2 C s 101 3.915085 4 C s 97 -3.224083 4 C s 6 2.971300 1 C s 35 2.964308 2 C s 10 2.831251 1 C s 31 -2.381566 2 C s 119 -2.185022 4 C dxx 122 -2.021092 4 C dyy Vector 202 Occ=0.000000D+00 E= 3.505014D+01 MO Center= 6.1D-02, -1.8D-01, 2.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.175757 4 C s 10 -5.577929 1 C s 6 -3.864637 1 C s 101 3.591309 4 C s 43 3.572051 2 C s 14 -3.348336 1 C s 39 -3.114826 2 C s 97 -3.027077 4 C s 2 2.871555 1 C s 35 -2.233509 2 C s Vector 203 Occ=0.000000D+00 E= 3.529811D+01 MO Center= -9.0D-01, -5.8D-01, 8.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.152506 2 C s 10 -7.348827 1 C s 35 3.677340 2 C s 31 -3.437787 2 C s 6 -2.883972 1 C s 2 2.851290 1 C s 58 -2.586871 2 C dzz 56 -2.528432 2 C dyy 53 -2.403617 2 C dxx 29 2.191209 1 C dzz Vector 204 Occ=0.000000D+00 E= 1.945849D+02 MO Center= 1.1D-01, 4.8D-01, -6.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.949852 3 S s 61 -1.739220 3 S s 59 -1.553699 3 S s 63 1.191788 3 S s 64 0.975159 3 S s 62 0.849047 3 S s 84 -0.594290 3 S dxx 87 -0.593693 3 S dyy 89 -0.594278 3 S dzz 93 -0.431408 3 S dyy Final MO vectors ---------------- global array: alpha evecs[1:204,1:204], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 0.00200 -0.00002 0.56516 -0.00000 0.00000 2 -0.00000 0.00168 0.00002 0.45314 0.00001 -0.00002 3 -0.00001 0.00030 0.00003 0.00038 0.00004 -0.00007 4 -0.00000 0.00005 -0.00000 0.00001 0.00002 -0.00003 5 0.00000 -0.00007 0.00000 -0.00002 -0.00002 0.00004 6 0.00003 0.00660 0.00039 0.03151 -0.00025 -0.00007 7 0.00005 -0.00067 -0.00013 -0.00132 -0.00028 0.00043 8 0.00002 -0.00025 -0.00000 -0.00001 -0.00010 0.00006 9 -0.00003 0.00034 0.00000 0.00002 0.00013 -0.00008 10 -0.00025 -0.01203 -0.00213 0.06697 0.00166 -0.00162 11 -0.00006 -0.00444 -0.00068 -0.00228 0.00036 0.00042 12 0.00000 -0.00055 -0.00029 0.00003 0.00005 0.00015 13 -0.00001 0.00077 0.00039 -0.00003 -0.00007 -0.00020 14 -0.00100 0.00684 -0.00791 0.02381 0.00635 -0.00938 15 -0.00030 0.00086 -0.00124 0.00677 0.00189 -0.00237 16 -0.00000 -0.00023 -0.00041 0.00103 0.00003 -0.00040 17 0.00000 0.00031 0.00057 -0.00143 -0.00004 0.00055 18 0.00000 -0.00028 0.00003 -0.01217 -0.00000 -0.00005 19 0.00001 -0.00004 -0.00000 -0.00000 -0.00004 0.00003 20 -0.00001 0.00006 0.00000 0.00000 0.00005 -0.00004 21 -0.00000 0.00019 0.00003 -0.01208 0.00002 -0.00005 22 -0.00001 0.00008 -0.00001 0.00000 0.00005 -0.00012 23 0.00000 0.00016 0.00003 -0.01209 0.00000 -0.00002 24 0.00003 0.00155 0.00009 -0.01970 -0.00023 0.00035 25 -0.00002 -0.00022 0.00001 -0.00031 0.00011 0.00029 26 0.00003 0.00032 -0.00001 0.00043 -0.00015 -0.00040 27 0.00002 0.00384 0.00038 -0.01826 -0.00013 -0.00007 28 0.00008 -0.00110 0.00004 0.00015 -0.00036 0.00017 29 -0.00001 0.00419 0.00037 -0.01831 -0.00001 -0.00012 30 0.00000 0.56523 0.00027 -0.00206 -0.00003 0.00005 31 -0.00001 0.45322 0.00031 -0.00160 0.00001 0.00002 32 0.00000 -0.00012 0.00007 -0.00032 -0.00001 0.00002 33 -0.00001 0.00051 0.00005 0.00002 0.00005 0.00004 34 0.00001 -0.00069 -0.00007 -0.00002 -0.00007 -0.00006 35 -0.00032 0.02811 0.00027 0.00284 0.00185 0.00139 36 -0.00004 0.00079 -0.00023 0.00056 0.00025 -0.00035 37 0.00001 -0.00128 -0.00030 -0.00029 0.00008 -0.00056 38 -0.00001 0.00174 0.00041 0.00039 -0.00011 0.00077 39 0.00101 0.06994 0.00081 -0.00371 -0.00545 -0.00842 40 -0.00001 -0.00017 0.00022 0.00270 0.00011 -0.00059 41 0.00009 -0.00208 0.00024 0.00041 -0.00030 -0.00308 42 -0.00013 0.00285 -0.00034 -0.00057 0.00042 0.00420 43 0.00134 -0.00593 0.01218 -0.02021 -0.00868 0.01095 44 -0.00028 0.00262 -0.00187 0.00945 0.00176 -0.00227 45 -0.00002 0.00160 0.00095 -0.00029 0.00000 0.00220 46 0.00002 -0.00220 -0.00130 0.00034 -0.00001 -0.00300 47 -0.00002 -0.01209 0.00004 -0.00017 0.00006 -0.00003 48 0.00001 -0.00007 -0.00008 -0.00006 -0.00001 -0.00008 49 -0.00001 0.00009 0.00011 0.00008 0.00001 0.00010 50 -0.00002 -0.01207 0.00012 0.00019 0.00007 -0.00011 51 -0.00001 0.00016 0.00010 0.00011 0.00000 0.00009 52 -0.00001 -0.01212 0.00009 0.00015 0.00007 -0.00014 53 -0.00021 -0.02093 0.00048 -0.00029 0.00117 0.00091 54 0.00001 -0.00126 -0.00010 -0.00029 0.00002 -0.00029 55 -0.00001 0.00174 0.00012 0.00042 -0.00003 0.00040 56 -0.00022 -0.01996 0.00021 0.00211 0.00119 0.00037 57 -0.00008 0.00294 0.00005 0.00008 0.00022 0.00195 58 -0.00019 -0.02090 0.00019 0.00209 0.00112 -0.00025 59 0.41093 -0.00000 -0.00000 -0.00000 -0.11959 0.00009 60 0.65416 -0.00001 -0.00001 -0.00000 -0.32052 0.00024 61 0.01663 0.00006 0.00006 0.00002 0.52121 -0.00041 62 -0.00418 0.00017 0.00011 0.00011 0.58988 -0.00032 63 -0.00442 0.00059 0.00047 -0.00032 0.02823 -0.00053 64 -0.00364 -0.00462 -0.00336 -0.00175 0.02062 0.00184 65 0.00006 -0.00000 -0.00000 0.00000 0.00155 0.31756 66 -0.00004 0.00000 0.00000 -0.00000 -0.00117 0.11961 67 0.00006 -0.00000 -0.00000 0.00000 0.00159 -0.16602 68 -0.00002 0.00002 -0.00004 -0.00000 0.00340 0.59432 69 0.00001 0.00002 -0.00001 0.00001 -0.00255 0.22384 70 -0.00001 -0.00003 0.00001 -0.00002 0.00346 -0.31070 71 0.00001 -0.00011 0.00031 -0.00005 0.00055 0.05204 72 -0.00000 -0.00018 0.00002 -0.00013 -0.00044 0.01967 73 0.00000 0.00024 -0.00003 0.00018 0.00060 -0.02730 74 -0.00001 -0.00053 0.00142 0.00051 -0.00035 -0.01189 75 0.00000 -0.00083 -0.00004 0.00081 0.00027 -0.00480 76 -0.00001 0.00113 0.00004 -0.00111 -0.00037 0.00665 77 -0.00017 0.00094 -0.00201 0.00083 0.00091 0.00340 78 0.00021 0.00113 0.00011 0.00031 -0.00120 0.00064 79 -0.00029 -0.00155 -0.00013 -0.00043 0.00163 -0.00090 80 0.00050 -0.00497 -0.01392 0.00935 -0.00221 -0.00554 81 0.00008 -0.00178 -0.00204 0.00244 -0.00025 -0.00256 82 -0.00016 -0.00006 0.00121 -0.00112 0.00086 0.00060 83 0.00021 0.00010 -0.00163 0.00151 -0.00117 -0.00079 84 0.00225 0.00016 0.00034 0.00004 0.00589 0.00120 85 0.00000 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-0.04299 -0.03802 0.01272 -0.00026 176 0.03682 0.19498 -0.07360 0.00967 -0.11767 -0.02964 177 0.00601 0.01087 -0.67010 -0.58492 -0.00049 0.03583 178 0.13023 -0.06640 0.10558 0.19316 0.08225 -0.00841 179 0.01157 -0.00057 0.01252 0.01827 -0.00713 0.00153 180 0.00595 -0.00035 0.02416 0.02219 -0.00475 -0.00001 181 -0.00819 0.00050 -0.03289 -0.03029 0.00652 -0.00001 182 -0.01010 -0.08508 0.04151 0.01916 0.03378 0.00120 183 -0.01597 -0.02658 0.07259 0.03362 0.01768 0.00709 184 0.02182 0.03681 -0.09874 -0.04598 -0.02415 -0.00961 185 -0.01813 -0.03097 -0.02464 -0.05587 0.02538 0.00152 186 0.14965 0.19509 -0.16276 -0.00229 -0.04375 -0.04239 187 -0.00274 0.01239 -0.60577 -0.71854 0.09562 0.04007 188 0.04660 0.09224 0.16390 0.17348 -0.18905 0.03411 189 0.00393 0.00709 0.00766 0.01768 -0.00994 0.00098 190 0.00388 -0.01028 -0.04497 -0.03732 0.01193 -0.00069 191 -0.00155 0.00190 0.00121 -0.00693 0.00215 -0.00036 192 -0.07355 -0.05218 0.06437 0.00008 0.02187 0.00738 193 0.03333 0.07565 -0.12943 -0.09353 -0.00684 -0.01557 194 -0.01837 0.01055 -0.03256 0.00357 -0.01469 -0.00019 195 -0.01815 -0.03092 -0.02459 -0.05591 0.02539 0.00151 196 0.14942 0.19471 -0.16362 -0.00097 -0.04441 -0.04227 197 -0.00225 0.01179 -0.60743 -0.71760 0.09547 0.04022 198 0.04612 0.09222 0.16196 0.17346 -0.19111 0.03381 199 0.00395 0.00712 0.00796 0.01803 -0.00997 0.00099 200 0.00035 0.00112 0.01205 0.01749 -0.00546 0.00054 201 -0.00422 0.01040 0.04330 0.03344 -0.01069 0.00055 202 -0.07394 -0.05251 0.06615 0.00033 0.02217 0.00748 203 0.00816 -0.03183 0.06928 0.02404 0.01597 0.00470 204 -0.03675 -0.06880 0.11375 0.09030 0.00205 0.01472 center of mass -------------- x = -0.00500003 y = 0.06396537 z = -0.08697551 moments of inertia (a.u.) ------------------ 245.556858307479 -123.007144987533 170.801175629277 -123.007144987533 585.062075495454 100.666430264069 170.801175629277 100.666430264069 519.755150129852 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 0.492745 0.246372 0.246372 0.000000 1 0 1 0 -0.502181 -0.251091 -0.251091 0.000000 1 0 0 1 0.673740 0.336870 0.336870 0.000000 2 2 0 0 -22.762280 -146.418309 -146.418309 270.074338 2 1 1 0 0.960252 -36.413757 -36.413757 73.787766 2 1 0 1 -1.358818 50.571106 50.571106 -102.501031 2 0 2 0 -26.147101 -42.192632 -42.192632 58.238163 2 0 1 1 -0.430132 28.295480 28.295480 -57.021093 2 0 0 2 -25.845385 -60.576433 -60.576433 95.307482 Task times cpu: 142.6s wall: 142.8s 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-99440.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 0.27063364286704417 Task times cpu: 1.4s wall: 1.4s 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-99440.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 0.18373317143304893 Task times cpu: 1.4s wall: 1.4s 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 1.16e+05 4992 7.08e+04 0 0 2.14e+04 number of processes/call 1.05e+00 1.20e+00 1.01e+00 0.00e+00 0.00e+00 bytes total: 3.62e+08 3.21e+07 2.16e+08 0.00e+00 0.00e+00 1.71e+05 bytes remote: 6.45e+07 7.80e+06 2.91e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4725128 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 87984 32230664 maximum total K-bytes 88 32231 maximum total M-bytes 1 33 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: 145.3s wall: 145.7s # MYMACHINENAME: Eric Bylaska - we23441.emsl.pnl.gov :MYMACHINENAME