nwout file for Id=80646 bylaska@archive.emsl.pnl.gov:chemdb2/81/29/nwchemarrows-2025-2-10-19-56-187261.out-569442-2025-2-10-16:37:38 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 99020 ######################## # # NWChemJobId: 5de5955449db98e130bfd14f # # NWChem Input Generation (tnt_submit5) - The current time is Mon Dec 2 14:50:55 2019 # - adding tag homolumoresubmitjob:10077:homolumoresubmitjob osmiles:[CH3]:osmiles to input deck. # # - pubchem_synonyms = ['methane', 'Methyl hydride', 'Marsh gas', 'Biogas', 'Fire Damp', 'R 50 (refrigerant)', 'methan', '74-82-8', 'metano', '(11c)methane', 'HSDB 167', 'Methane in gaseus state', 'Natural gas', 'tetrahydridocarbon', 'UNII-OP0UW79H66', ' # # - queue_number = 99020 # - mformula = C1H3 # - name = /srv/arrows/Projects/Work/homolumo-10077.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients} # - smiles = [CH3] # - csmiles = [CH3] # - InChI = InChI=1S/CH3/h1H3 # - InChIKey = WCYWZMWISLQXQU-UHFFFAOYSA-N # - pubchem_cid = 297 # - pubchem_smiles = C # - pubchem_iupac = methane # - pubchem_synonym0 = methane # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 2 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # H H # # # # # __ __ # \__ _/ # \_ __/ # \__ _/ # \__ __/ # \_ __/ # \__ _/ # \__ __/ # \_ . _/ # \_/ # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # | # # # # # # # # H # # # # # title "swnc: cb theory=dft xc=m06-2x formula=C1H3 charge=0 mult=2" #machinejob:Shirky #vtag= homolumoresubmitjob:10077:homolumoresubmitjob osmiles:[CH3]:osmiles echo start dft-m06-2x-99020 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C 0.000003 -0.000025 0.000039 H -0.507485 0.918466 -0.239284 H -0.507239 -0.941756 -0.118672 H 1.014777 0.023259 0.357750 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 2 xc m06-2x iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-m06-2x-99020.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 5 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-m06-2x-99020.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 6 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-m06-2x-99020.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 4 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-m06-2x-99020.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 5 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 99020 ######################## ================================================================================ 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 2 15:06:02 2019 compiled = Wed_Nov_21_16:54:31_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw prefix = dft-m06-2x-99020. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-99020.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=m06-2x formula=C1H3 charge=0 mult=2 ---------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.00000489 -0.00000489 0.00003589 2 H 1.0000 -0.50749289 0.91848611 -0.23928711 3 H 1.0000 -0.50724689 -0.94173589 -0.11867511 4 H 1.0000 1.01476911 0.02327911 0.35774689 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.7019589436 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 4 geometry C -0.00000489 -0.00000489 0.00003589 H -0.50749289 0.91848611 -0.23928711 H -0.50724689 -0.94173589 -0.11867511 H 1.01476911 0.02327911 0.35774689 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 C | 2.03393 | 1.07631 3 H | 1 C | 2.03376 | 1.07622 4 H | 1 C | 2.03378 | 1.07623 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 C | 3 H | 120.00 2 H | 1 C | 4 H | 120.00 3 H | 1 C | 4 H | 120.00 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=m06-2x formula=C1H3 charge=0 mult=2 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 1.000 1.172 3 1.000 1.172 4 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.00000924 -0.00000924 0.00006782 2.096 2 -0.95902250 1.73568707 -0.45218707 1.172 3 -0.95855763 -1.77962278 -0.22426344 1.172 4 1.91763556 0.04399114 0.67604359 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 118, 0 ) 0 2 ( 33, 0 ) 0 3 ( 29, 0 ) 0 4 ( 28, 0 ) 0 number of -cosmo- surface points = 208 molecular surface = 55.500 angstrom**2 molecular volume = 36.675 angstrom**3 G(cav/disp) = 1.138 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 4 No. of electrons : 9 Alpha electrons : 5 Beta electrons : 4 Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 59 number of shells: 29 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 184 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: -39.16857237 Non-variational initial energy ------------------------------ Total energy = -39.489454 1-e energy = -70.493783 2-e energy = 21.302370 HOMO = -0.177211 LUMO = 0.030869 Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256008 Stack Space remaining (MW): 62.26 62258524 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -39.8126316953 -4.95D+01 1.81D-03 3.46D-02 0.7 1.91D-03 3.99D-02 d= 0,ls=0.0,diis 2 -39.8233061782 -1.07D-02 2.39D-04 5.48D-04 1.2 5.48D-04 1.54D-03 d= 0,ls=0.0,diis 3 -39.8234915190 -1.85D-04 2.43D-04 5.40D-04 1.8 2.28D-04 1.66D-04 d= 0,ls=0.0,diis 4 -39.8237087130 -2.17D-04 7.35D-05 6.29D-06 2.3 1.97D-04 5.15D-05 d= 0,ls=0.0,diis 5 -39.8237385221 -2.98D-05 2.14D-05 7.75D-07 2.9 3.61D-05 1.16D-06 Resetting Diis d= 0,ls=0.0,diis 6 -39.8237399162 -1.39D-06 6.45D-06 8.74D-08 3.4 9.61D-06 4.45D-08 d= 0,ls=0.0,diis 7 -39.8237400050 -8.88D-08 4.78D-07 1.94D-10 4.0 1.34D-06 9.17D-10 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255144 Stack Space remaining (MW): 62.26 62258524 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -39.8255380055 -1.80D-03 2.90D-04 1.08D-04 4.6 3.10D-04 9.17D-05 d= 0,ls=0.0,diis 2 -39.8256415254 -1.04D-04 1.00D-04 2.13D-05 5.3 6.76D-05 7.35D-06 d= 0,ls=0.0,diis 3 -39.8256515912 -1.01D-05 3.76D-05 4.58D-06 6.0 2.80D-05 5.25D-06 d= 0,ls=0.0,diis 4 -39.8256547560 -3.16D-06 1.38D-05 1.17D-07 6.7 1.03D-05 8.86D-08 d= 0,ls=0.0,diis 5 -39.8256549684 -2.12D-07 2.12D-06 3.49D-09 7.4 1.72D-06 6.81D-09 Total DFT energy = -39.825654968443 One electron energy = -71.675664268431 Coulomb energy = 28.619503755113 Exchange-Corr. energy = -6.464423222923 Nuclear repulsion energy = 9.701958943578 COSMO energy = -0.007030175780 Numeric. integr. density = 8.999999377266 Total iterative time = 7.3s COSMO solvation results ----------------------- gas phase energy = -39.823740005041 sol phase energy = -39.825654968443 (electrostatic) solvation energy = 0.001914963403 ( 1.20 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.054556D+01 MO Center= -4.8D-06, -5.0D-06, 3.6D-05, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566417 1 C s 2 0.453840 1 C s 10 0.044520 1 C s 6 0.032765 1 C s Vector 2 Occ=1.000000D+00 E=-7.778288D-01 MO Center= 1.8D-04, -1.1D-04, 8.1D-05, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.487536 1 C s 10 0.255913 1 C s 2 -0.170588 1 C s 1 -0.110136 1 C s 30 0.094691 2 H s 40 0.094728 3 H s 50 0.094773 4 H s 31 0.080926 2 H s 41 0.080947 3 H s 51 0.081191 4 H s Vector 3 Occ=1.000000D+00 E=-4.894266D-01 MO Center= 2.3D-01, -2.8D-02, 8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.283673 1 C px 51 0.242347 4 H s 3 0.200700 1 C px 11 0.178225 1 C px 50 0.172563 4 H s 41 -0.135709 3 H s 31 -0.106326 2 H s 9 0.098670 1 C pz 40 -0.096724 3 H s 52 0.082285 4 H s Vector 4 Occ=1.000000D+00 E=-4.892696D-01 MO Center= -2.3D-01, 2.8D-02, -8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.299836 1 C py 31 0.218310 2 H s 4 0.212161 1 C py 41 -0.201439 3 H s 12 0.188371 1 C py 30 0.155475 2 H s 40 -0.143421 3 H s 32 0.073980 2 H s 42 -0.068299 3 H s 9 -0.026459 1 C pz Vector 5 Occ=1.000000D+00 E=-2.879127D-01 MO Center= -3.9D-05, -2.1D-05, 1.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.418139 1 C pz 9 0.382437 1 C pz 5 0.249806 1 C pz 11 -0.147712 1 C px 7 -0.135463 1 C px 3 -0.088537 1 C px 17 0.078733 1 C pz 15 -0.027954 1 C px 12 0.026967 1 C py Vector 6 Occ=0.000000D+00 E= 3.970638D-03 MO Center= 3.1D-03, -2.4D-03, 1.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.876501 1 C s 53 -1.606390 4 H s 33 -1.591251 2 H s 43 -1.594148 3 H s 10 -0.896702 1 C s 6 0.418278 1 C s 24 0.167013 1 C dxx 27 0.167075 1 C dyy 29 0.165574 1 C dzz 42 0.076151 3 H s Vector 7 Occ=0.000000D+00 E= 3.550636D-02 MO Center= 1.1D+00, -1.1D-01, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 4.141779 4 H s 43 -2.283326 3 H s 33 -1.862330 2 H s 15 -1.117168 1 C px 52 -0.541488 4 H s 17 -0.387911 1 C pz 42 0.298835 3 H s 32 0.244994 2 H s 11 0.197819 1 C px 16 -0.095715 1 C py Vector 8 Occ=0.000000D+00 E= 3.561819D-02 MO Center= -1.1D+00, 1.1D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.715482 2 H s 43 -3.472714 3 H s 16 -1.185440 1 C py 32 -0.485098 2 H s 42 0.453071 3 H s 53 -0.239954 4 H s 12 0.209527 1 C py 17 0.099885 1 C pz 15 0.064911 1 C px 25 -0.060526 1 C dxy Vector 9 Occ=0.000000D+00 E= 8.822715D-02 MO Center= 1.1D-06, -9.7D-06, 5.8D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.162601 1 C pz 13 -0.523730 1 C pz 15 -0.402111 1 C px 11 0.184668 1 C px 5 -0.107271 1 C pz 9 -0.098917 1 C pz 16 0.073826 1 C py 3 0.037971 1 C px 7 0.034948 1 C px 12 -0.034215 1 C py Vector 10 Occ=0.000000D+00 E= 1.074033D-01 MO Center= -4.1D-01, -4.6D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 5.015714 4 H s 33 -4.347164 2 H s 15 -3.659033 1 C px 16 1.548620 1 C py 17 -1.393602 1 C pz 52 1.199753 4 H s 32 -1.035581 2 H s 43 -0.684188 3 H s 51 -0.204003 4 H s 31 0.176114 2 H s Vector 11 Occ=0.000000D+00 E= 1.074234D-01 MO Center= 4.1D-01, 4.6D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.402678 3 H s 16 3.904328 1 C py 33 -3.279272 2 H s 53 -2.113670 4 H s 15 1.542743 1 C px 42 1.292335 3 H s 32 -0.787727 2 H s 52 -0.506984 4 H s 17 0.292938 1 C pz 41 -0.219026 3 H s Vector 12 Occ=0.000000D+00 E= 1.427172D-01 MO Center= 3.5D-03, 8.4D-05, 5.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.031942 1 C s 10 -3.117490 1 C s 53 -2.833270 4 H s 33 -2.817456 2 H s 43 -2.816503 3 H s 6 0.835870 1 C s 32 -0.715961 2 H s 42 -0.715026 3 H s 52 -0.716077 4 H s 27 0.628120 1 C dyy Vector 13 Occ=0.000000D+00 E= 1.831100D-01 MO Center= 6.1D-03, -5.1D-04, 2.1D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.346772 1 C s 14 2.766174 1 C s 52 -2.368193 4 H s 32 -2.354342 2 H s 42 -2.356434 3 H s 6 -0.695499 1 C s 27 -0.549564 1 C dyy 24 -0.544532 1 C dxx 29 -0.524446 1 C dzz 51 -0.098799 4 H s Vector 14 Occ=0.000000D+00 E= 2.269943D-01 MO Center= 7.9D-01, -2.0D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 3.553381 4 H s 52 -2.782932 4 H s 43 -2.171622 3 H s 11 1.828530 1 C px 42 1.711359 3 H s 33 -1.384859 2 H s 15 -1.278660 1 C px 32 1.097038 2 H s 13 0.628695 1 C pz 51 -0.512581 4 H s Vector 15 Occ=0.000000D+00 E= 2.271212D-01 MO Center= -8.0D-01, 2.0D-01, -3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.309399 2 H s 43 -2.856364 3 H s 32 -2.594530 2 H s 42 2.236662 3 H s 12 1.930639 1 C py 16 -1.354494 1 C py 31 -0.478395 2 H s 53 -0.451958 4 H s 41 0.413056 3 H s 52 0.353132 4 H s Vector 16 Occ=0.000000D+00 E= 4.535140D-01 MO Center= -3.1D-01, -2.5D-02, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.044685 1 C px 53 -1.873937 4 H s 52 -1.609557 4 H s 51 1.575414 4 H s 11 -1.319482 1 C px 33 0.982560 2 H s 43 0.896528 3 H s 32 0.837715 2 H s 31 -0.823482 2 H s 42 0.762941 3 H s Vector 17 Occ=0.000000D+00 E= 4.535809D-01 MO Center= 3.1D-01, 2.5D-02, 1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.163577 1 C py 43 1.646580 3 H s 33 -1.595387 2 H s 42 1.415363 3 H s 12 -1.394423 1 C py 41 -1.384138 3 H s 32 -1.372512 2 H s 31 1.342127 2 H s 25 0.295651 1 C dxy 58 -0.242831 4 H py Vector 18 Occ=0.000000D+00 E= 5.021683D-01 MO Center= -6.9D-05, 1.1D-04, 8.0D-04, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.039865 1 C s 14 -8.666383 1 C s 6 -4.604506 1 C s 27 -2.677979 1 C dyy 24 -2.613620 1 C dxx 29 -2.144549 1 C dzz 33 1.923826 2 H s 43 1.924176 3 H s 53 1.924268 4 H s 26 -0.378724 1 C dxz Vector 19 Occ=0.000000D+00 E= 5.342176D-01 MO Center= 9.3D-04, 7.3D-05, 2.3D-04, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.018878 1 C s 6 -3.217610 1 C s 32 -2.526656 2 H s 42 -2.526800 3 H s 52 -2.528994 4 H s 29 -1.879261 1 C dzz 24 -1.594442 1 C dxx 27 -1.556429 1 C dyy 31 0.633716 2 H s 41 0.633849 3 H s Vector 20 Occ=0.000000D+00 E= 5.691096D-01 MO Center= 1.9D-04, -2.9D-04, -7.4D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.608251 1 C pz 9 -0.853984 1 C pz 17 -0.648986 1 C pz 11 -0.565081 1 C px 7 0.302364 1 C px 5 -0.238816 1 C pz 15 0.229144 1 C px 12 0.104032 1 C py 39 -0.090396 2 H pz 49 -0.090209 3 H pz Vector 21 Occ=0.000000D+00 E= 5.937524D-01 MO Center= 2.6D-01, -5.7D-02, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.690707 1 C dxz 59 0.450906 4 H pz 24 -0.274854 1 C dxx 29 0.273923 1 C dzz 49 -0.269291 3 H pz 39 -0.180804 2 H pz 57 -0.158273 4 H px 28 0.129835 1 C dyz 47 0.095201 3 H px 37 0.064313 2 H px Vector 22 Occ=0.000000D+00 E= 5.938891D-01 MO Center= -2.6D-01, 5.7D-02, -9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.824737 1 C dyz 39 0.415194 2 H pz 49 -0.364707 3 H pz 25 -0.299313 1 C dxy 37 -0.147179 2 H px 47 0.129091 3 H px 29 -0.085197 1 C dzz 26 -0.059337 1 C dxz 27 0.054252 1 C dyy 59 -0.051163 4 H pz Vector 23 Occ=0.000000D+00 E= 6.235421D-01 MO Center= 4.2D-01, 1.6D-02, 1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.610116 1 C px 52 -3.170637 4 H s 53 2.911112 4 H s 32 1.609854 2 H s 42 1.568507 3 H s 33 -1.474283 2 H s 43 -1.436782 3 H s 15 -1.330349 1 C px 13 1.272806 1 C pz 51 -1.200761 4 H s Vector 24 Occ=0.000000D+00 E= 6.236724D-01 MO Center= -4.2D-01, -1.6D-02, -1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.821096 1 C py 42 2.758989 3 H s 32 -2.734717 2 H s 43 -2.532386 3 H s 33 2.510732 2 H s 25 -1.453036 1 C dxy 16 -1.408972 1 C py 41 1.044709 3 H s 31 -1.035293 2 H s 48 0.642734 3 H py Vector 25 Occ=0.000000D+00 E= 8.793600D-01 MO Center= 2.1D-03, 2.1D-04, 6.4D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.728412 4 H py 37 -0.593782 2 H px 47 0.593747 3 H px 38 -0.375953 2 H py 48 -0.348378 3 H py 49 0.232972 3 H pz 39 -0.185947 2 H pz 59 -0.047102 4 H pz 55 -0.034787 4 H py 34 0.028347 2 H px Vector 26 Occ=0.000000D+00 E= 9.306209D-01 MO Center= -1.8D-04, 6.2D-05, -2.1D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.938232 1 C s 29 -1.482456 1 C dzz 26 1.302798 1 C dxz 31 -1.234154 2 H s 41 -1.233873 3 H s 51 -1.234370 4 H s 14 -1.056523 1 C s 6 -0.881832 1 C s 27 0.346841 1 C dyy 28 -0.237383 1 C dyz Vector 27 Occ=0.000000D+00 E= 9.990088D-01 MO Center= -7.0D-02, -7.9D-03, -2.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.543142 1 C px 51 -1.861981 4 H s 31 0.995802 2 H s 13 0.908622 1 C pz 41 0.864674 3 H s 53 0.862031 4 H s 15 -0.737006 1 C px 47 -0.670945 3 H px 37 -0.652473 2 H px 27 -0.570380 1 C dyy Vector 28 Occ=0.000000D+00 E= 9.992026D-01 MO Center= 6.8D-02, 7.7D-03, 2.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.696499 1 C py 41 1.650186 3 H s 31 -1.574075 2 H s 25 -1.079243 1 C dxy 58 -0.837590 4 H py 16 -0.780783 1 C py 43 -0.764387 3 H s 33 0.729166 2 H s 38 -0.444086 2 H py 48 -0.414331 3 H py Vector 29 Occ=0.000000D+00 E= 1.020496D+00 MO Center= 8.5D-04, -4.2D-04, 1.9D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.129088 1 C pz 39 -0.874113 2 H pz 49 -0.875287 3 H pz 59 -0.877137 4 H pz 11 -0.411787 1 C px 9 0.319733 1 C pz 37 0.312916 2 H px 47 0.312868 3 H px 57 0.311650 4 H px 17 -0.147044 1 C pz Vector 30 Occ=0.000000D+00 E= 1.110888D+00 MO Center= 1.3D-01, -1.2D-01, 5.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.955233 1 C dxz 59 -1.186817 4 H pz 49 0.972670 3 H pz 28 0.959482 1 C dyz 24 -0.783915 1 C dxx 29 0.725650 1 C dzz 57 0.419821 4 H px 47 -0.343984 3 H px 39 0.216031 2 H pz 25 -0.179277 1 C dxy Vector 31 Occ=0.000000D+00 E= 1.111007D+00 MO Center= -1.4D-01, 1.2D-01, -5.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.295589 1 C dyz 39 -1.247316 2 H pz 25 -0.873854 1 C dxy 49 0.809118 3 H pz 26 -0.658645 1 C dxz 37 0.441402 2 H px 29 -0.438604 1 C dzz 59 0.436157 4 H pz 24 0.288864 1 C dxx 47 -0.286641 3 H px Vector 32 Occ=0.000000D+00 E= 1.362023D+00 MO Center= 2.1D-01, 3.0D-02, 7.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.150844 1 C dxy 41 -1.924053 3 H s 31 1.806579 2 H s 58 -1.697860 4 H py 28 1.440468 1 C dyz 42 1.268312 3 H s 32 -1.190057 2 H s 37 -0.782962 2 H px 47 0.652558 3 H px 16 0.633835 1 C py Vector 33 Occ=0.000000D+00 E= 1.362565D+00 MO Center= -2.1D-01, -3.0D-02, -7.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.194319 1 C dyy 51 2.153157 4 H s 24 -1.962932 1 C dxx 52 -1.419505 4 H s 26 -1.368947 1 C dxz 47 -1.231602 3 H px 31 -1.182319 2 H s 37 -1.151671 2 H px 41 -0.979499 3 H s 32 0.774684 2 H s Vector 34 Occ=0.000000D+00 E= 1.438424D+00 MO Center= -5.3D-04, -2.5D-04, 4.3D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.116360 1 C s 6 -7.389231 1 C s 27 -6.192873 1 C dyy 24 -6.015660 1 C dxx 14 -4.708245 1 C s 29 -4.725628 1 C dzz 31 2.618465 2 H s 41 2.616708 3 H s 51 2.621419 4 H s 57 -1.231928 4 H px Vector 35 Occ=0.000000D+00 E= 1.470773D+00 MO Center= 2.6D-01, 3.5D-02, 8.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.262170 4 H s 11 -3.327985 1 C px 57 -2.419813 4 H px 31 -2.325084 2 H s 7 -2.309901 1 C px 52 2.092596 4 H s 41 -1.936837 3 H s 27 1.833439 1 C dyy 53 -1.666606 4 H s 24 -1.635825 1 C dxx Vector 36 Occ=0.000000D+00 E= 1.471043D+00 MO Center= -2.6D-01, -3.4D-02, -8.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.804568 3 H s 31 -3.578886 2 H s 12 3.525610 1 C py 25 -3.466874 1 C dxy 8 2.447298 1 C py 48 2.055927 3 H py 38 1.905404 2 H py 42 1.865220 3 H s 32 -1.755406 2 H s 43 -1.486173 3 H s Vector 37 Occ=0.000000D+00 E= 1.578895D+00 MO Center= -1.4D-03, -2.9D-04, -5.7D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.058321 1 C s 31 -3.114627 2 H s 41 -3.116895 3 H s 51 -3.116503 4 H s 10 2.814093 1 C s 27 2.648055 1 C dyy 24 2.381128 1 C dxx 57 2.055564 4 H px 48 -1.910552 3 H py 38 1.862349 2 H py Vector 38 Occ=0.000000D+00 E= 2.633692D+00 MO Center= 3.0D-01, -1.1D-01, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.757693 4 H s 41 -1.793366 3 H s 11 -1.477005 1 C px 50 -1.298683 4 H s 7 -1.066331 1 C px 31 -0.961116 2 H s 57 -0.920162 4 H px 40 0.845077 3 H s 48 -0.792852 3 H py 53 -0.704773 4 H s Vector 39 Occ=0.000000D+00 E= 2.633836D+00 MO Center= -3.0D-01, 1.1D-01, -1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.626283 2 H s 41 -2.147842 3 H s 12 -1.557134 1 C py 30 -1.237567 2 H s 8 -1.124089 1 C py 40 1.011443 3 H s 25 -0.883908 1 C dxy 16 0.735777 1 C py 47 -0.695933 3 H px 38 -0.678218 2 H py Vector 40 Occ=0.000000D+00 E= 2.761763D+00 MO Center= 1.5D-05, -1.7D-05, -3.0D-05, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.512584 1 C pz 5 -1.239053 1 C pz 13 -0.606818 1 C pz 7 -0.535537 1 C px 3 0.438753 1 C px 17 0.229624 1 C pz 11 0.215042 1 C px 39 -0.150997 2 H pz 49 -0.150957 3 H pz 59 -0.150482 4 H pz Vector 41 Occ=0.000000D+00 E= 3.005931D+00 MO Center= -2.0D-04, 1.4D-04, -6.0D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.813035 1 C s 31 -4.890144 2 H s 41 -4.889490 3 H s 51 -4.888313 4 H s 27 4.130122 1 C dyy 24 3.930930 1 C dxx 10 -3.123574 1 C s 29 2.495938 1 C dzz 57 2.121568 4 H px 48 -1.969098 3 H py Vector 42 Occ=0.000000D+00 E= 3.100286D+00 MO Center= 6.5D-02, -4.6D-02, 2.6D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.292550 1 C dxz 26 -0.739784 1 C dxz 22 0.550073 1 C dyz 18 -0.518437 1 C dxx 23 0.484977 1 C dzz 56 0.373744 4 H pz 28 -0.314893 1 C dyz 24 0.297042 1 C dxx 46 -0.288125 3 H pz 29 -0.277512 1 C dzz Vector 43 Occ=0.000000D+00 E= 3.100383D+00 MO Center= -6.5D-02, 4.6D-02, -2.6D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.522376 1 C dyz 28 -0.871500 1 C dyz 19 -0.574825 1 C dxy 36 0.381923 2 H pz 20 -0.365784 1 C dxz 25 0.328957 1 C dxy 46 -0.265126 3 H pz 23 -0.262024 1 C dzz 26 0.209151 1 C dxz 18 0.162331 1 C dxx Vector 44 Occ=0.000000D+00 E= 3.175452D+00 MO Center= 3.6D-02, 5.4D-02, 9.1D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -2.287716 4 H s 31 2.168900 2 H s 25 1.297431 1 C dxy 27 -1.241207 1 C dyy 24 1.135538 1 C dxx 11 1.091706 1 C px 7 1.047806 1 C px 26 0.719549 1 C dxz 19 -0.644295 1 C dxy 28 0.620337 1 C dyz Vector 45 Occ=0.000000D+00 E= 3.175513D+00 MO Center= -3.5D-02, -5.4D-02, -9.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.571645 3 H s 25 2.374665 1 C dxy 31 1.389882 2 H s 51 1.187979 4 H s 19 -1.179048 1 C dxy 12 -1.168585 1 C py 8 -1.121637 1 C py 28 0.748668 1 C dyz 27 0.712588 1 C dyy 24 -0.589819 1 C dxx Vector 46 Occ=0.000000D+00 E= 3.242399D+00 MO Center= -7.8D-05, -2.6D-04, -6.3D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -3.073069 2 H s 41 -3.076774 3 H s 51 -3.074318 4 H s 6 2.836960 1 C s 27 1.900750 1 C dyy 24 1.697555 1 C dxx 26 1.184227 1 C dxz 14 -0.835531 1 C s 57 0.832500 4 H px 48 -0.772984 3 H py Vector 47 Occ=0.000000D+00 E= 3.608681D+00 MO Center= 4.0D-03, 9.8D-02, -5.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.895427 2 H s 7 2.298497 1 C px 8 -2.277066 1 C py 51 -2.178472 4 H s 25 1.605200 1 C dxy 38 -1.426238 2 H py 57 1.179342 4 H px 11 1.089280 1 C px 12 -1.079292 1 C py 9 0.961439 1 C pz Vector 48 Occ=0.000000D+00 E= 3.608792D+00 MO Center= -4.0D-03, -9.9D-02, 5.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.929701 3 H s 8 2.482992 1 C py 7 2.201316 1 C px 51 -2.086383 4 H s 25 -1.604202 1 C dxy 48 1.477839 3 H py 12 1.176868 1 C py 57 1.129527 4 H px 11 1.043165 1 C px 4 -1.014598 1 C py Vector 49 Occ=0.000000D+00 E= 3.820796D+00 MO Center= 8.2D-04, 2.1D-04, 2.0D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.732482 4 H py 34 -0.598639 2 H px 44 0.598519 3 H px 58 -0.516992 4 H py 37 0.422345 2 H px 47 -0.422385 3 H px 35 -0.379772 2 H py 45 -0.352167 3 H py 38 0.267943 2 H py 48 0.248372 3 H py Vector 50 Occ=0.000000D+00 E= 3.917690D+00 MO Center= 1.6D-03, -1.1D-04, 5.2D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.695013 2 H pz 46 0.695209 3 H pz 56 0.696862 4 H pz 13 0.637138 1 C pz 39 -0.544269 2 H pz 49 -0.544431 3 H pz 59 -0.545716 4 H pz 34 -0.246171 2 H px 44 -0.246279 3 H px 54 -0.246609 4 H px Vector 51 Occ=0.000000D+00 E= 3.960463D+00 MO Center= 3.9D-01, 1.6D-01, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.863413 4 H pz 20 -0.739008 1 C dxz 59 -0.682485 4 H pz 26 0.643639 1 C dxz 36 -0.562230 2 H pz 39 0.444334 2 H pz 23 -0.309295 1 C dzz 54 -0.305782 4 H px 46 -0.303641 3 H pz 18 0.300513 1 C dxx Vector 52 Occ=0.000000D+00 E= 3.960522D+00 MO Center= -4.0D-01, -1.6D-01, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.900947 1 C dyz 46 0.823308 3 H pz 28 -0.785141 1 C dyz 36 -0.673950 2 H pz 49 -0.650670 3 H pz 39 0.532563 2 H pz 19 -0.309727 1 C dxy 44 -0.291270 3 H px 25 0.269176 1 C dxy 34 0.238362 2 H px Vector 53 Occ=0.000000D+00 E= 4.018185D+00 MO Center= 3.7D-01, 1.8D-01, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.335585 1 C dxy 8 -1.159541 1 C py 55 0.960070 4 H py 58 -0.956591 4 H py 12 0.761355 1 C py 41 -0.719428 3 H s 34 0.615937 2 H px 42 0.584478 3 H s 31 0.568444 2 H s 38 -0.501225 2 H py Vector 54 Occ=0.000000D+00 E= 4.018347D+00 MO Center= -3.7D-01, -1.8D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.090337 1 C px 47 0.795539 3 H px 51 -0.743109 4 H s 44 -0.725140 3 H px 11 -0.716390 1 C px 27 -0.703321 1 C dyy 37 0.679265 2 H px 24 0.633306 1 C dxx 52 0.604680 4 H s 34 -0.527068 2 H px Vector 55 Occ=0.000000D+00 E= 4.495729D+00 MO Center= 8.7D-05, 1.0D-04, -1.6D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.967463 1 C s 27 1.670454 1 C dyy 31 -1.602232 2 H s 41 -1.602960 3 H s 51 -1.602756 4 H s 24 1.533095 1 C dxx 57 1.075645 4 H px 48 -0.998337 3 H py 38 0.973469 2 H py 14 0.968175 1 C s Vector 56 Occ=0.000000D+00 E= 4.915744D+00 MO Center= 2.5D-01, 2.0D-01, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.346518 1 C px 54 0.947769 4 H px 51 -0.870522 4 H s 21 -0.732992 1 C dyy 31 0.674368 2 H s 18 0.663984 1 C dxx 35 -0.612557 2 H py 52 0.557463 4 H s 9 0.504170 1 C pz 19 0.477822 1 C dxy Vector 57 Occ=0.000000D+00 E= 4.915930D+00 MO Center= -2.6D-01, -2.0D-01, -7.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.434680 1 C py 19 -1.395405 1 C dxy 45 0.917541 3 H py 41 0.891938 3 H s 35 0.664366 2 H py 31 -0.614767 2 H s 42 -0.571702 3 H s 22 -0.459530 1 C dyz 44 0.459281 3 H px 7 0.428619 1 C px Vector 58 Occ=0.000000D+00 E= 8.681217D+00 MO Center= -6.5D-06, -5.4D-06, 3.6D-05, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.067568 1 C s 10 6.279484 1 C s 18 -3.219529 1 C dxx 21 -3.222352 1 C dyy 23 -3.199104 1 C dzz 29 -2.396253 1 C dzz 24 -2.271138 1 C dxx 27 -2.253800 1 C dyy 2 -1.862291 1 C s 14 -1.283060 1 C s Vector 59 Occ=0.000000D+00 E= 3.432992D+01 MO Center= -1.1D-06, -1.4D-05, 3.5D-05, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.218075 1 C s 6 5.989631 1 C s 2 -4.414502 1 C s 23 -2.666149 1 C dzz 18 -2.621405 1 C dxx 21 -2.615211 1 C dyy 29 -2.545116 1 C dzz 1 2.524448 1 C s 24 -2.315684 1 C dxx 27 -2.283959 1 C dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.053877D+01 MO Center= -4.8D-06, -4.9D-06, 3.6D-05, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566370 1 C s 2 0.453061 1 C s 10 0.048190 1 C s 6 0.035278 1 C s Vector 2 Occ=1.000000D+00 E=-7.301477D-01 MO Center= 2.2D-04, -1.4D-04, 8.2D-05, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.424010 1 C s 10 0.286389 1 C s 2 -0.163075 1 C s 31 0.107350 2 H s 41 0.107375 3 H s 51 0.107653 4 H s 1 -0.106746 1 C s 30 0.102370 2 H s 40 0.102412 3 H s 50 0.102465 4 H s Vector 3 Occ=1.000000D+00 E=-4.766120D-01 MO Center= 2.5D-01, -3.1D-02, 8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.259474 1 C px 51 0.255397 4 H s 3 0.192186 1 C px 50 0.179609 4 H s 11 0.170561 1 C px 41 -0.143138 3 H s 31 -0.111976 2 H s 52 0.103206 4 H s 40 -0.100748 3 H s 9 0.090261 1 C pz Vector 4 Occ=1.000000D+00 E=-4.764475D-01 MO Center= -2.5D-01, 3.1D-02, -8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.274255 1 C py 31 0.230159 2 H s 41 -0.212248 3 H s 4 0.203166 1 C py 12 0.180281 1 C py 30 0.161874 2 H s 40 -0.149238 3 H s 32 0.092836 2 H s 42 -0.085656 3 H s 19 -0.025042 1 C dxy Vector 5 Occ=0.000000D+00 E=-4.801637D-02 MO Center= -3.1D-04, 2.6D-05, 9.5D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.442140 1 C pz 17 0.419238 1 C pz 9 0.187372 1 C pz 5 0.159867 1 C pz 11 -0.156201 1 C px 15 -0.148188 1 C px 7 -0.066405 1 C px 3 -0.056722 1 C px 12 0.028404 1 C py 16 0.027006 1 C py Vector 6 Occ=0.000000D+00 E= 1.188624D-02 MO Center= 6.2D-04, -1.8D-03, 3.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.274390 1 C s 53 -1.176148 4 H s 33 -1.163133 2 H s 43 -1.165074 3 H s 10 -0.910681 1 C s 6 0.512970 1 C s 27 0.233847 1 C dyy 24 0.231609 1 C dxx 29 0.213908 1 C dzz 32 0.187268 2 H s Vector 7 Occ=0.000000D+00 E= 4.580775D-02 MO Center= 9.8D-01, -8.6D-02, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 3.740093 4 H s 43 -2.038573 3 H s 33 -1.700492 2 H s 15 -0.900392 1 C px 52 -0.445163 4 H s 17 -0.313348 1 C pz 42 0.243779 3 H s 32 0.205185 2 H s 11 0.154783 1 C px 51 -0.099540 4 H s Vector 8 Occ=0.000000D+00 E= 4.592652D-02 MO Center= -9.8D-01, 8.7D-02, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.344332 2 H s 43 -3.150705 3 H s 16 -0.958732 1 C py 32 -0.397578 2 H s 42 0.373940 3 H s 53 -0.192450 4 H s 12 0.164008 1 C py 31 -0.088865 2 H s 41 0.083770 3 H s 17 0.078739 1 C pz Vector 9 Occ=0.000000D+00 E= 1.030585D-01 MO Center= -4.9D-01, 7.8D-03, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 5.543727 4 H s 15 -3.943925 1 C px 43 -2.896091 3 H s 33 -2.712183 2 H s 17 -1.387850 1 C pz 52 1.276456 4 H s 42 -0.669689 3 H s 32 -0.627629 2 H s 16 -0.170128 1 C py 51 -0.103010 4 H s Vector 10 Occ=0.000000D+00 E= 1.030767D-01 MO Center= 4.8D-01, -2.6D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.830377 2 H s 43 -4.791780 3 H s 16 -4.170077 1 C py 42 -1.120251 3 H s 32 1.107857 2 H s 17 0.297322 1 C pz 53 -0.142658 4 H s 14 0.139251 1 C s 25 -0.125592 1 C dxy 31 -0.089812 2 H s Vector 11 Occ=0.000000D+00 E= 1.035732D-01 MO Center= 8.1D-03, 1.9D-02, 2.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.065419 1 C s 33 -2.791886 2 H s 53 -2.783918 4 H s 43 -2.670669 3 H s 32 -1.458430 2 H s 52 -1.457700 4 H s 42 -1.430345 3 H s 10 0.216774 1 C s 57 0.064320 4 H px 48 -0.059656 3 H py Vector 12 Occ=0.000000D+00 E= 1.223481D-01 MO Center= 4.4D-04, -9.1D-05, -1.2D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.063790 1 C pz 13 -0.683147 1 C pz 15 -0.384426 1 C px 11 0.241048 1 C px 9 -0.195978 1 C pz 5 -0.168618 1 C pz 7 0.069456 1 C px 16 0.069769 1 C py 3 0.059753 1 C px 12 -0.044494 1 C py Vector 13 Occ=0.000000D+00 E= 1.910285D-01 MO Center= 9.4D-03, -8.0D-04, 3.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.078975 1 C s 52 -2.161013 4 H s 32 -2.145765 2 H s 42 -2.148293 3 H s 6 -1.296890 1 C s 14 -1.111779 1 C s 53 0.952019 4 H s 27 -0.923234 1 C dyy 24 -0.917095 1 C dxx 33 0.917117 2 H s Vector 14 Occ=0.000000D+00 E= 2.330453D-01 MO Center= 8.0D-01, -2.5D-01, 3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 3.691594 4 H s 52 -2.903037 4 H s 43 -2.334246 3 H s 11 1.868733 1 C px 42 1.843790 3 H s 33 -1.366229 2 H s 15 -1.278862 1 C px 32 1.084308 2 H s 13 0.639560 1 C pz 51 -0.466366 4 H s Vector 15 Occ=0.000000D+00 E= 2.331625D-01 MO Center= -8.1D-01, 2.5D-01, -3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.482887 2 H s 43 -2.924202 3 H s 32 -2.740906 2 H s 42 2.298598 3 H s 12 1.971990 1 C py 16 -1.353402 1 C py 53 -0.556236 4 H s 31 -0.440606 2 H s 52 0.436677 4 H s 41 0.370211 3 H s Vector 16 Occ=0.000000D+00 E= 4.517297D-01 MO Center= -3.7D-01, 7.5D-03, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.224015 1 C px 53 -2.151550 4 H s 51 1.721778 4 H s 11 -1.600814 1 C px 52 -1.436783 4 H s 43 1.118875 3 H s 33 1.042278 2 H s 41 -0.890822 3 H s 31 -0.829936 2 H s 17 0.781509 1 C pz Vector 17 Occ=0.000000D+00 E= 4.517992D-01 MO Center= 3.7D-01, -7.6D-03, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.351280 1 C py 33 -1.884327 2 H s 43 1.841461 3 H s 12 -1.690556 1 C py 31 1.507541 2 H s 41 -1.472415 3 H s 32 -1.259522 2 H s 42 1.230286 3 H s 25 0.423033 1 C dxy 58 -0.226144 4 H py Vector 18 Occ=0.000000D+00 E= 4.895175D-01 MO Center= 1.1D-03, 1.6D-04, 1.1D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.528008 1 C s 14 -9.140027 1 C s 6 -5.328942 1 C s 27 -3.024001 1 C dyy 24 -2.978848 1 C dxx 29 -2.655351 1 C dzz 33 2.136524 2 H s 43 2.136357 3 H s 53 2.141503 4 H s 26 -0.261359 1 C dxz Vector 19 Occ=0.000000D+00 E= 5.574060D-01 MO Center= 1.2D-03, 1.1D-04, -1.9D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.269171 1 C s 32 -2.433633 2 H s 42 -2.433435 3 H s 52 -2.438707 4 H s 14 2.159494 1 C s 6 -1.779901 1 C s 29 -1.176383 1 C dzz 24 -0.821853 1 C dxx 27 -0.774733 1 C dyy 31 0.668541 2 H s Vector 20 Occ=0.000000D+00 E= 5.714981D-01 MO Center= 1.1D-04, -3.6D-05, -3.9D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.703050 1 C pz 9 -0.891913 1 C pz 17 -0.690699 1 C pz 11 -0.600361 1 C px 7 0.315812 1 C px 15 0.244388 1 C px 5 -0.220905 1 C pz 39 -0.219495 2 H pz 49 -0.219696 3 H pz 59 -0.219564 4 H pz Vector 21 Occ=0.000000D+00 E= 6.173204D-01 MO Center= 2.7D-01, -6.5D-02, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.655495 1 C dxz 59 0.475822 4 H pz 49 -0.287428 3 H pz 24 -0.260333 1 C dxx 29 0.258496 1 C dzz 39 -0.186956 2 H pz 57 -0.165670 4 H px 28 0.130184 1 C dyz 47 0.101685 3 H px 37 0.067046 2 H px Vector 22 Occ=0.000000D+00 E= 6.174560D-01 MO Center= -2.7D-01, 6.5D-02, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.781540 1 C dyz 39 0.439816 2 H pz 49 -0.382541 3 H pz 25 -0.283649 1 C dxy 37 -0.155886 2 H px 47 0.135178 3 H px 29 -0.082963 1 C dzz 26 -0.062171 1 C dxz 59 -0.058133 4 H pz 27 0.052102 1 C dyy Vector 23 Occ=0.000000D+00 E= 6.325725D-01 MO Center= 4.3D-01, -1.7D-02, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.637897 1 C px 52 -3.202939 4 H s 53 2.883532 4 H s 42 1.687702 3 H s 32 1.524608 2 H s 43 -1.515329 3 H s 33 -1.368145 2 H s 15 -1.296340 1 C px 13 1.273894 1 C pz 51 -1.259720 4 H s Vector 24 Occ=0.000000D+00 E= 6.326956D-01 MO Center= -4.3D-01, 1.7D-02, -1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.847988 1 C py 32 -2.822381 2 H s 42 2.728561 3 H s 33 2.540319 2 H s 43 -2.455322 3 H s 25 -1.516055 1 C dxy 16 -1.372060 1 C py 31 -1.109199 2 H s 41 1.072612 3 H s 38 0.656545 2 H py Vector 25 Occ=0.000000D+00 E= 8.807811D-01 MO Center= 2.5D-03, 2.3D-04, 8.0D-04, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.729850 4 H py 37 -0.594525 2 H px 47 0.594461 3 H px 38 -0.376389 2 H py 48 -0.348774 3 H py 49 0.233274 3 H pz 39 -0.186161 2 H pz 59 -0.047172 4 H pz 55 -0.036323 4 H py 34 0.029577 2 H px Vector 26 Occ=0.000000D+00 E= 9.413995D-01 MO Center= -2.2D-04, 6.0D-05, -1.7D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.140774 1 C s 29 -1.568051 1 C dzz 26 1.315900 1 C dxz 31 -1.167347 2 H s 41 -1.167048 3 H s 51 -1.167275 4 H s 14 -1.118226 1 C s 6 -0.980068 1 C s 27 0.279701 1 C dyy 33 0.244008 2 H s Vector 27 Occ=0.000000D+00 E= 9.842778D-01 MO Center= -8.5D-02, -6.3D-03, -3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.499240 1 C px 51 -1.896320 4 H s 31 0.984530 2 H s 41 0.909868 3 H s 13 0.892601 1 C pz 53 0.832043 4 H s 15 -0.721400 1 C px 47 -0.670106 3 H px 37 -0.658867 2 H px 27 -0.573931 1 C dyy Vector 28 Occ=0.000000D+00 E= 9.844572D-01 MO Center= 8.3D-02, 6.1D-03, 2.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.649766 1 C py 41 1.663565 3 H s 31 -1.619820 2 H s 25 -1.085440 1 C dxy 58 -0.852106 4 H py 16 -0.763994 1 C py 43 -0.730290 3 H s 33 0.711177 2 H s 38 -0.423163 2 H py 48 -0.400176 3 H py Vector 29 Occ=0.000000D+00 E= 9.928328D-01 MO Center= 6.8D-04, -2.5D-04, 1.2D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.910218 1 C pz 39 -0.855703 2 H pz 49 -0.856692 3 H pz 59 -0.858984 4 H pz 9 0.448762 1 C pz 11 -0.343557 1 C px 37 0.309383 2 H px 47 0.308515 3 H px 57 0.306068 4 H px 7 -0.160736 1 C px Vector 30 Occ=0.000000D+00 E= 1.110760D+00 MO Center= 1.1D-01, -1.2D-01, 4.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.949892 1 C dxz 59 -1.163258 4 H pz 28 1.053921 1 C dyz 49 0.995789 3 H pz 24 -0.781007 1 C dxx 29 0.716328 1 C dzz 57 0.411493 4 H px 47 -0.352201 3 H px 25 -0.213422 1 C dxy 39 0.169095 2 H pz Vector 31 Occ=0.000000D+00 E= 1.110879D+00 MO Center= -1.1D-01, 1.2D-01, -4.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.282384 1 C dyz 39 -1.246934 2 H pz 25 -0.875841 1 C dxy 49 0.768547 3 H pz 26 -0.737548 1 C dxz 59 0.476755 4 H pz 29 -0.469742 1 C dzz 37 0.441290 2 H px 24 0.320747 1 C dxx 47 -0.272296 3 H px Vector 32 Occ=0.000000D+00 E= 1.367071D+00 MO Center= 2.2D-01, 3.1D-02, 7.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.248758 1 C dxy 41 -2.010919 3 H s 31 1.891425 2 H s 58 -1.699081 4 H py 28 1.475023 1 C dyz 42 1.214927 3 H s 32 -1.142273 2 H s 37 -0.761185 2 H px 16 0.658839 1 C py 47 0.633461 3 H px Vector 33 Occ=0.000000D+00 E= 1.367614D+00 MO Center= -2.2D-01, -3.1D-02, -7.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.247360 1 C dyy 51 2.252235 4 H s 24 -2.008049 1 C dxx 26 -1.401685 1 C dxz 52 -1.360767 4 H s 47 -1.242160 3 H px 31 -1.233641 2 H s 37 -1.167004 2 H px 41 -1.027900 3 H s 32 0.740832 2 H s Vector 34 Occ=0.000000D+00 E= 1.421151D+00 MO Center= -3.2D-04, -1.4D-05, 9.6D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.385299 1 C s 6 -7.708259 1 C s 27 -6.379331 1 C dyy 24 -6.174399 1 C dxx 14 -5.036907 1 C s 29 -4.683509 1 C dzz 31 2.935567 2 H s 41 2.935667 3 H s 51 2.938365 4 H s 57 -1.434752 4 H px Vector 35 Occ=0.000000D+00 E= 1.485471D+00 MO Center= 2.7D-01, 2.5D-02, 9.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.212267 4 H s 11 -3.240965 1 C px 57 -2.421901 4 H px 7 -2.335606 1 C px 31 -2.225447 2 H s 52 2.060092 4 H s 41 -1.984881 3 H s 27 1.780769 1 C dyy 53 -1.631469 4 H s 24 -1.590444 1 C dxx Vector 36 Occ=0.000000D+00 E= 1.485736D+00 MO Center= -2.7D-01, -2.5D-02, -9.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.717830 3 H s 31 -3.578580 2 H s 12 3.432034 1 C py 25 -3.369153 1 C dxy 8 2.473529 1 C py 48 2.032791 3 H py 38 1.921307 2 H py 42 1.816309 3 H s 32 -1.748276 2 H s 43 -1.439416 3 H s Vector 37 Occ=0.000000D+00 E= 1.609365D+00 MO Center= -1.3D-03, -3.0D-04, -5.4D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.512230 1 C s 10 3.797312 1 C s 31 -2.875587 2 H s 41 -2.877464 3 H s 51 -2.876983 4 H s 27 2.125426 1 C dyy 57 1.942362 4 H px 24 1.877562 1 C dxx 48 -1.805304 3 H py 38 1.759831 2 H py Vector 38 Occ=0.000000D+00 E= 2.641613D+00 MO Center= 3.0D-01, -1.2D-01, 1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.763055 4 H s 41 -1.830928 3 H s 11 -1.447423 1 C px 50 -1.298932 4 H s 7 -1.088042 1 C px 31 -0.926912 2 H s 57 -0.917183 4 H px 40 0.861559 3 H s 48 -0.795212 3 H py 15 0.694344 1 C px Vector 39 Occ=0.000000D+00 E= 2.641807D+00 MO Center= -3.0D-01, 1.2D-01, -1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.650839 2 H s 41 -2.131110 3 H s 12 -1.525340 1 C py 30 -1.247198 2 H s 8 -1.146583 1 C py 40 1.001990 3 H s 25 -0.853960 1 C dxy 16 0.731747 1 C py 47 -0.691967 3 H px 38 -0.687596 2 H py Vector 40 Occ=0.000000D+00 E= 2.828730D+00 MO Center= 1.8D-05, -1.4D-05, -2.4D-05, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.485674 1 C pz 5 -1.247685 1 C pz 13 -0.562320 1 C pz 7 -0.525929 1 C px 3 0.441780 1 C px 17 0.220161 1 C pz 11 0.199265 1 C px 39 -0.155711 2 H pz 49 -0.155613 3 H pz 59 -0.154987 4 H pz Vector 41 Occ=0.000000D+00 E= 3.024189D+00 MO Center= -3.3D-04, 1.1D-04, -1.1D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.175638 1 C s 31 -5.377606 2 H s 41 -5.378296 3 H s 51 -5.376575 4 H s 27 4.438783 1 C dyy 24 4.202404 1 C dxx 10 -3.062232 1 C s 29 2.495595 1 C dzz 57 2.236952 4 H px 48 -2.076418 3 H py Vector 42 Occ=0.000000D+00 E= 3.193399D+00 MO Center= 7.0D-02, -7.5D-02, 3.0D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.219773 1 C dxz 22 0.676919 1 C dyz 26 -0.671764 1 C dxz 18 -0.487719 1 C dxx 23 0.446057 1 C dzz 56 0.395267 4 H pz 28 -0.372703 1 C dyz 46 -0.342240 3 H pz 24 0.267892 1 C dxx 29 -0.245857 1 C dzz Vector 43 Occ=0.000000D+00 E= 3.193570D+00 MO Center= -7.0D-02, 7.5D-02, -3.0D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.425620 1 C dyz 28 -0.785048 1 C dyz 19 -0.549127 1 C dxy 20 -0.476389 1 C dxz 36 0.425534 2 H pz 25 0.301744 1 C dxy 23 -0.299905 1 C dzz 26 0.262229 1 C dxz 46 -0.258719 3 H pz 18 0.206249 1 C dxx Vector 44 Occ=0.000000D+00 E= 3.223310D+00 MO Center= 2.6D-02, 5.2D-02, 5.9D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.209214 2 H s 51 -2.169854 4 H s 25 1.424334 1 C dxy 27 -1.183115 1 C dyy 24 1.085020 1 C dxx 7 1.041289 1 C px 11 1.022524 1 C px 19 -0.704134 1 C dxy 26 0.675763 1 C dxz 28 0.657557 1 C dyz Vector 45 Occ=0.000000D+00 E= 3.223384D+00 MO Center= -2.6D-02, -5.2D-02, -5.8D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.527365 3 H s 25 -2.266456 1 C dxy 51 -1.300783 4 H s 31 -1.232009 2 H s 8 1.116908 1 C py 19 1.120256 1 C dxy 12 1.096629 1 C py 27 -0.778626 1 C dyy 28 -0.701627 1 C dyz 24 0.650744 1 C dxx Vector 46 Occ=0.000000D+00 E= 3.350822D+00 MO Center= -1.1D-04, -1.2D-04, -7.6D-05, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.056064 2 H s 41 2.058996 3 H s 51 2.056242 4 H s 6 -1.531006 1 C s 27 -1.038867 1 C dyy 10 -0.978013 1 C s 26 -0.900937 1 C dxz 24 -0.883862 1 C dxx 14 0.870802 1 C s 20 0.681226 1 C dxz Vector 47 Occ=0.000000D+00 E= 3.631973D+00 MO Center= -1.1D-02, 1.1D-01, -1.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.878892 2 H s 8 -2.441177 1 C py 7 2.114040 1 C px 51 -1.967492 4 H s 25 1.686155 1 C dxy 38 -1.436304 2 H py 12 -1.124570 1 C py 57 1.081131 4 H px 4 1.004568 1 C py 11 0.973712 1 C px Vector 48 Occ=0.000000D+00 E= 3.632073D+00 MO Center= 1.1D-02, -1.1D-01, 1.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.797813 3 H s 7 2.352395 1 C px 8 2.290963 1 C py 51 -2.189531 4 H s 25 -1.449578 1 C dxy 48 1.433109 3 H py 57 1.203145 4 H px 11 1.083527 1 C px 12 1.055428 1 C py 3 -0.967984 1 C px Vector 49 Occ=0.000000D+00 E= 3.851734D+00 MO Center= 1.2D-03, 3.9D-04, 3.1D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.732640 4 H py 34 -0.598569 2 H px 44 0.598231 3 H px 58 -0.515743 4 H py 37 0.421118 2 H px 47 -0.421129 3 H px 35 -0.379731 2 H py 45 -0.352109 3 H py 38 0.267010 2 H py 48 0.247363 3 H py Vector 50 Occ=0.000000D+00 E= 3.941657D+00 MO Center= 1.0D-03, -1.6D-04, 3.1D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.694776 2 H pz 46 0.695006 3 H pz 56 0.696016 4 H pz 13 0.610469 1 C pz 39 -0.535282 2 H pz 49 -0.535481 3 H pz 59 -0.536280 4 H pz 34 -0.246033 2 H px 44 -0.246173 3 H px 54 -0.246337 4 H px Vector 51 Occ=0.000000D+00 E= 4.016764D+00 MO Center= 3.7D-01, 1.6D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -0.844300 4 H pz 20 0.792865 1 C dxz 59 0.672683 4 H pz 26 -0.663709 1 C dxz 36 0.558097 2 H pz 39 -0.444378 2 H pz 23 0.332668 1 C dzz 18 -0.322621 1 C dxx 54 0.299258 4 H px 46 0.287535 3 H pz Vector 52 Occ=0.000000D+00 E= 4.016828D+00 MO Center= -3.7D-01, -1.6D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.967478 1 C dyz 28 -0.811018 1 C dyz 46 0.810049 3 H pz 36 -0.654012 2 H pz 49 -0.645117 3 H pz 39 0.520763 2 H pz 19 -0.331590 1 C dxy 44 -0.286263 3 H px 25 0.276405 1 C dxy 34 0.230863 2 H px Vector 53 Occ=0.000000D+00 E= 4.048291D+00 MO Center= 4.0D-01, 1.8D-02, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.383373 1 C dxy 8 -1.165206 1 C py 55 0.978486 4 H py 58 -0.974145 4 H py 12 0.760666 1 C py 41 -0.670656 3 H s 31 0.661503 2 H s 42 0.546608 3 H s 32 -0.539985 2 H s 34 0.511724 2 H px Vector 54 Occ=0.000000D+00 E= 4.048497D+00 MO Center= -4.0D-01, -1.8D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.100067 1 C px 51 -0.768509 4 H s 47 0.751536 3 H px 37 0.744843 2 H px 27 -0.731343 1 C dyy 11 -0.718773 1 C px 24 0.652834 1 C dxx 44 -0.639445 3 H px 34 -0.628344 2 H px 52 0.627672 4 H s Vector 55 Occ=0.000000D+00 E= 4.595627D+00 MO Center= 7.5D-05, -1.8D-04, 4.6D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925270 1 C s 27 1.631690 1 C dyy 31 -1.596062 2 H s 41 -1.596132 3 H s 51 -1.596273 4 H s 24 1.492180 1 C dxx 57 1.055977 4 H px 48 -0.980060 3 H py 38 0.955654 2 H py 14 0.941759 1 C s Vector 56 Occ=0.000000D+00 E= 4.999983D+00 MO Center= 2.4D-01, 2.1D-01, 7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.304017 1 C px 54 0.931534 4 H px 51 -0.825898 4 H s 21 -0.735710 1 C dyy 18 0.667350 1 C dxx 31 0.661795 2 H s 35 -0.625138 2 H py 52 0.547867 4 H s 19 0.524328 1 C dxy 9 0.491041 1 C pz Vector 57 Occ=0.000000D+00 E= 5.000218D+00 MO Center= -2.4D-01, -2.1D-01, -7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -1.401567 1 C dxy 8 1.390359 1 C py 45 0.913590 3 H py 41 0.859331 3 H s 35 0.643073 2 H py 31 -0.569784 2 H s 42 -0.570277 3 H s 44 0.461336 3 H px 22 -0.458544 1 C dyz 7 0.455829 1 C px Vector 58 Occ=0.000000D+00 E= 8.757066D+00 MO Center= -7.0D-06, -5.7D-06, 3.5D-05, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.081295 1 C s 10 6.229098 1 C s 18 -3.211118 1 C dxx 21 -3.213106 1 C dyy 23 -3.196788 1 C dzz 29 -2.369764 1 C dzz 24 -2.242382 1 C dxx 27 -2.224744 1 C dyy 2 -1.850248 1 C s 14 -1.290613 1 C s Vector 59 Occ=0.000000D+00 E= 3.439968D+01 MO Center= -9.1D-07, -1.3D-05, 3.5D-05, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.233033 1 C s 6 6.013605 1 C s 2 -4.419200 1 C s 23 -2.673727 1 C dzz 18 -2.628845 1 C dxx 21 -2.622633 1 C dyy 29 -2.549015 1 C dzz 1 2.523938 1 C s 24 -2.317616 1 C dxx 27 -2.285620 1 C dyy Final MO vectors ---------------- global array: alpha evecs[1:59,1:59], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.56642 -0.11014 0.00003 -0.00001 -0.00000 -0.02491 2 0.45384 -0.17059 0.00004 -0.00002 -0.00000 -0.03963 3 0.00000 0.00003 0.20070 -0.01404 -0.08854 0.00006 4 -0.00000 -0.00002 0.01944 0.21216 0.01617 -0.00003 5 0.00000 0.00001 0.06984 -0.01871 0.24981 0.00006 6 0.03277 0.48754 -0.00008 0.00010 -0.00003 0.41828 7 0.00000 0.00004 0.28367 -0.01983 -0.13546 0.00011 8 0.00000 -0.00003 0.02746 0.29984 0.02474 -0.00004 9 -0.00000 0.00000 0.09867 -0.02646 0.38244 0.00008 10 0.04452 0.25591 -0.00041 0.00008 0.00023 -0.89670 11 0.00000 -0.00009 0.17823 -0.01246 -0.14771 0.00032 12 -0.00000 -0.00003 0.01722 0.18837 0.02697 0.00007 13 -0.00000 -0.00002 0.06206 -0.01665 0.41814 0.00026 14 -0.00993 0.03720 -0.00013 0.00005 0.00021 3.87650 15 -0.00000 -0.00006 -0.00552 0.00038 -0.02795 0.00518 16 0.00000 -0.00000 -0.00059 -0.00600 0.00508 -0.00004 17 0.00000 -0.00002 -0.00186 0.00054 0.07873 0.00143 18 -0.01184 0.01289 0.01055 -0.00073 -0.00001 0.00475 19 0.00001 0.00041 -0.00107 -0.02236 0.00000 -0.00003 20 0.00014 0.00632 0.00754 0.00093 0.00000 -0.00055 21 -0.01182 0.01395 -0.01185 0.00031 0.00001 0.00468 22 -0.00003 -0.00115 0.00115 -0.00797 -0.00000 0.00010 23 -0.01202 0.00507 0.00129 0.00042 0.00001 0.00543 24 -0.01272 0.03535 0.00214 -0.00010 0.00010 0.16701 25 0.00010 0.00056 -0.00016 -0.00427 0.00003 0.00005 26 0.00161 0.00830 0.00144 0.00023 -0.00002 0.00120 27 -0.01244 0.03687 -0.00241 0.00007 -0.00012 0.16707 28 -0.00029 -0.00155 0.00030 -0.00146 0.00002 -0.00015 29 -0.01470 0.02514 0.00027 0.00010 -0.00004 0.16557 30 0.00018 0.09469 -0.07585 0.15547 -0.00001 0.00196 31 -0.00331 0.08093 -0.10633 0.21831 0.00018 -0.01583 32 -0.00305 0.00702 -0.03600 0.07398 0.00004 0.07546 33 0.00260 -0.00554 -0.01079 0.02248 -0.00011 -1.59125 34 -0.00016 0.00410 0.00058 0.00650 -0.00241 0.00146 35 0.00028 -0.00743 0.00635 -0.00814 0.00044 -0.00264 36 -0.00007 0.00194 -0.00020 0.00283 0.00684 0.00069 37 -0.00103 0.00011 0.00207 0.00812 -0.00757 0.00513 38 0.00187 -0.00033 0.00822 -0.00915 0.00135 -0.00911 39 -0.00049 0.00007 0.00017 0.00348 0.02134 0.00239 40 0.00018 0.09473 -0.09672 -0.14342 0.00001 0.00200 41 -0.00332 0.08095 -0.13571 -0.20144 0.00007 -0.01583 42 -0.00305 0.00702 -0.04603 -0.06830 -0.00016 0.07615 43 0.00260 -0.00554 -0.01390 -0.02076 -0.00013 -1.59415 44 -0.00016 0.00410 -0.00033 -0.00651 -0.00241 0.00146 45 -0.00029 0.00762 -0.00743 -0.00748 0.00044 0.00270 46 -0.00004 0.00096 0.00036 -0.00183 0.00684 0.00033 47 -0.00103 0.00011 0.00092 -0.00832 -0.00758 0.00514 48 -0.00191 0.00033 -0.00939 -0.00832 0.00141 0.00939 49 -0.00024 -0.00003 0.00098 -0.00230 0.02137 0.00129 50 0.00018 0.09477 0.17256 -0.01203 -0.00005 0.00193 51 -0.00332 0.08119 0.24235 -0.01696 -0.00039 -0.01585 52 -0.00305 0.00720 0.08229 -0.00575 -0.00004 0.07314 53 0.00260 -0.00547 0.02475 -0.00174 0.00015 -1.60639 54 0.00031 -0.00821 -0.01114 0.00078 -0.00241 -0.00293 55 0.00001 -0.00019 0.00003 0.00412 0.00044 -0.00007 56 0.00011 -0.00290 -0.00395 0.00001 0.00684 -0.00102 57 0.00206 -0.00034 -0.01290 0.00092 -0.00752 -0.01008 58 0.00005 -0.00002 0.00013 0.00659 0.00140 -0.00022 59 0.00073 -0.00007 -0.00442 -0.00012 0.02147 -0.00365 7 8 9 10 11 12 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00002 0.00001 0.00001 0.00008 -0.00004 0.03452 2 -0.00003 0.00002 0.00002 0.00016 -0.00008 0.06787 3 -0.04647 0.00272 0.03797 0.00635 -0.00264 -0.00009 4 -0.00394 -0.04911 -0.00696 -0.00263 -0.00664 0.00002 5 -0.01636 0.00413 -0.10727 0.00222 -0.00047 -0.00001 6 0.00072 -0.00034 0.00044 0.00257 -0.00129 0.83587 7 -0.05429 0.00319 0.03495 0.04617 -0.01940 -0.00030 8 -0.00461 -0.05737 -0.00642 -0.01940 -0.04896 -0.00001 9 -0.01912 0.00483 -0.09892 0.01745 -0.00366 -0.00015 10 -0.00235 0.00087 -0.00133 -0.01195 0.00592 -3.11749 11 0.19782 -0.01150 0.18467 0.10478 -0.04361 -0.00170 12 0.01666 0.20953 -0.03421 -0.04347 -0.10973 0.00003 13 0.06824 -0.01773 -0.52373 0.03876 -0.00812 -0.00040 14 0.00206 -0.00208 0.00398 0.01488 -0.00990 11.03194 15 -1.11717 0.06491 -0.40211 -3.65903 1.54274 0.00750 16 -0.09572 -1.18544 0.07383 1.54862 3.90433 0.00084 17 -0.38791 0.09989 1.16260 -1.39360 0.29294 0.00177 18 -0.00162 0.00009 -0.00001 0.00629 -0.00266 0.00961 19 0.00012 0.00343 -0.00001 0.00589 0.01315 -0.00025 20 -0.00115 -0.00016 -0.00001 0.00406 -0.00273 -0.00386 21 0.00184 -0.00003 0.00002 -0.00683 0.00324 0.00895 22 -0.00020 0.00122 -0.00001 0.00297 0.00423 0.00071 23 -0.00019 -0.00007 0.00000 0.00064 -0.00063 0.01435 24 0.02890 -0.00178 0.00015 0.08808 -0.03729 0.62295 25 -0.00220 -0.06053 -0.00003 0.08075 0.18018 0.00173 26 0.02028 0.00279 -0.00012 0.05595 -0.03749 0.02533 27 -0.03169 0.00031 0.00048 -0.09312 0.04402 0.62812 28 0.00340 -0.02147 -0.00001 0.04092 0.05810 -0.00476 29 0.00383 0.00104 0.00022 0.01020 -0.00936 0.59186 30 0.00826 -0.01633 0.00006 -0.04428 -0.03358 -0.01744 31 0.02686 -0.05369 -0.00022 0.17611 0.13324 -0.06789 32 0.24499 -0.48510 0.00110 -1.03558 -0.78773 -0.71596 33 -1.86233 3.71548 0.00766 -4.34716 -3.27927 -2.81746 34 0.00057 -0.00008 0.00150 -0.00075 0.00439 0.00122 35 -0.00001 0.00068 -0.00027 -0.00446 -0.00024 -0.00220 36 0.00020 -0.00007 -0.00421 0.00001 0.00157 0.00058 37 0.00739 -0.02951 -0.00788 0.01079 0.00475 -0.05079 38 -0.02783 0.04597 0.00151 -0.01533 -0.01379 0.09180 39 0.00441 -0.01342 0.02208 0.00488 0.00253 -0.02395 40 0.01008 0.01527 0.00002 -0.00684 0.05516 -0.01742 41 0.03297 0.05027 -0.00022 0.02746 -0.21903 -0.06807 42 0.29884 0.45307 -0.00066 -0.15762 1.29233 -0.71503 43 -2.28333 -3.47271 0.00531 -0.68419 5.40268 -2.81650 44 0.00058 0.00001 0.00151 -0.00367 -0.00252 0.00121 45 0.00011 0.00068 -0.00027 0.00277 -0.00349 0.00225 46 0.00019 -0.00005 -0.00422 -0.00149 -0.00066 0.00030 47 0.01074 0.02844 -0.00792 0.00415 -0.01100 -0.05076 48 0.03344 0.04371 0.00132 0.00101 -0.02104 -0.09417 49 0.00168 0.00731 0.02213 0.00148 -0.00258 -0.01199 50 -0.01832 0.00107 -0.00007 0.05125 -0.02162 -0.01757 51 -0.05986 0.00345 0.00016 -0.20400 0.08597 -0.06650 52 -0.54149 0.03151 -0.00081 1.19975 -0.50698 -0.71608 53 4.14178 -0.23995 -0.01640 5.01571 -2.11367 -2.83327 54 0.00067 -0.00004 0.00149 0.00378 -0.00160 -0.00242 55 0.00005 0.00058 -0.00028 0.00196 0.00439 -0.00005 56 0.00021 -0.00005 -0.00422 0.00119 -0.00085 -0.00087 57 0.05909 -0.00343 -0.00790 0.02131 -0.00895 0.10116 58 0.00087 -0.00821 0.00145 -0.00070 -0.00298 0.00231 59 0.02097 -0.00069 0.02215 0.00772 -0.00300 0.03572 13 14 15 16 17 18 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.04655 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-3.21112 -2.62885 19 -0.04747 0.52433 -1.40157 -0.00077 0.00236 20 -0.72954 0.43824 0.25605 -0.01160 0.03634 21 -0.33136 -0.73571 -0.29368 -3.21311 -2.62263 22 0.13333 0.28111 -0.45854 0.00212 -0.00665 23 0.69399 0.06862 0.06013 -3.19679 -2.67373 24 1.49218 0.11073 0.03822 -2.24238 -2.31762 25 0.05290 0.08655 -0.23134 0.00668 0.01221 26 0.81787 0.07257 0.04214 0.10315 0.18737 27 1.63169 -0.12091 -0.04894 -2.22474 -2.28562 28 -0.14959 0.04638 -0.07566 -0.01887 -0.03425 29 0.48221 0.01154 0.00976 -2.36976 -2.54902 30 0.23592 0.21036 -0.18115 -0.04923 -0.03257 31 -1.59606 0.66180 -0.56978 -0.12357 -0.34829 32 -0.60466 -0.43993 0.37883 -0.40279 -0.45961 33 -0.11588 0.22628 -0.19491 0.33295 0.41776 34 0.34305 0.45573 -0.22717 0.02571 -0.02236 35 -0.62116 -0.62514 0.64307 -0.04654 0.04046 36 0.16186 0.20196 -0.12217 0.01212 -0.01054 37 -0.52779 -0.09721 -0.04352 -0.08969 -0.12577 38 0.95565 0.02221 -0.09983 0.16234 0.22765 39 -0.24899 -0.03587 -0.00894 -0.04229 -0.05931 40 0.23602 0.05180 0.27279 -0.04921 -0.03259 41 -1.59613 0.16240 0.85933 -0.12367 -0.34861 42 -0.60492 -0.10820 -0.57028 -0.40291 -0.45979 43 -0.11587 0.05557 0.29346 0.33303 0.41790 44 0.34306 0.21512 0.46134 0.02573 -0.02234 45 0.63726 0.09828 0.91359 0.04778 -0.04147 46 0.08030 0.06982 0.10425 0.00602 -0.00523 47 -0.52764 -0.10334 -0.02614 -0.08970 -0.12581 48 -0.98006 0.04000 -0.09252 -0.16653 -0.23357 49 -0.12349 -0.03918 -0.00324 -0.02099 -0.02944 50 0.23601 -0.26203 -0.09170 -0.04923 -0.03259 51 -1.59627 -0.82590 -0.28819 -0.12364 -0.34858 52 -0.60481 0.54787 0.19158 -0.40288 -0.45976 53 -0.11582 -0.28194 -0.09851 0.33302 0.41790 54 -0.68662 0.93153 0.32571 -0.05146 0.04469 55 -0.01571 -0.02913 0.15198 -0.00118 0.00103 56 -0.24196 0.33165 0.10545 -0.01814 0.01575 57 1.05598 -0.08470 -0.02985 0.17942 0.25167 58 0.02420 0.03693 -0.11195 0.00412 0.00578 59 0.37215 -0.03237 -0.00331 0.06324 0.08872 alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 12 9 overlap 1.000 0.999 0.999 0.999 0.912 0.985 0.997 0.997 0.922 0.912 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 11 13 14 15 16 17 18 19 20 overlap 0.912 0.939 0.953 0.998 0.998 0.997 0.997 0.954 0.954 0.977 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 1.000 1.000 0.997 0.997 1.000 0.998 0.999 0.999 0.989 0.999 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 40 overlap 0.999 1.000 1.000 0.994 0.999 0.999 0.995 1.000 1.000 0.999 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 47 48 49 50 overlap 0.982 0.994 0.994 0.998 0.998 0.981 0.997 0.997 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 beta 51 52 53 54 55 56 57 58 59 overlap 0.999 0.999 0.982 0.982 0.998 0.999 0.999 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7546 (Exact = 0.7500) center of mass -------------- x = -0.00000366 y = -0.00000366 z = 0.00002687 moments of inertia (a.u.) ------------------ 6.947345205897 -0.126650358033 -1.960252117141 -0.126650358033 6.276416894232 0.358796789655 -1.960252117141 0.358796789655 11.789017947544 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000 1 1 0 0 -0.000223 -0.000082 -0.000141 0.000000 1 0 1 0 0.000312 0.000183 0.000130 -0.000000 1 0 0 1 -0.000581 -0.000468 -0.000113 0.000000 2 2 0 0 -5.536940 -5.972809 -5.080014 5.515883 2 1 1 0 0.030848 -0.026707 -0.068111 0.125667 2 1 0 1 0.477718 -0.413466 -1.053848 1.945032 2 0 2 0 -5.368415 -6.111892 -5.438124 6.181602 2 0 1 1 -0.088609 0.075152 0.192250 -0.356011 2 0 0 2 -6.722284 -4.954446 -2.479641 0.711802 Task times cpu: 7.5s wall: 7.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-99020.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 5 is plotted max element 0.37631216232235903 Task times cpu: 1.0s wall: 1.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-99020.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 6 is plotted max element 0.32703083141745520 Task times cpu: 1.0s wall: 1.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-99020.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 4 is plotted max element 0.31725415779179289 Task times cpu: 1.0s wall: 1.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-99020.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 5 is plotted max element 0.24022591691620623 Task times cpu: 1.0s wall: 1.0s 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: 499 499 2.38e+04 1896 8878 0 0 3599 number of processes/call 1.37e+00 1.59e+00 1.08e+00 0.00e+00 0.00e+00 bytes total: 4.83e+07 4.73e+06 2.31e+07 0.00e+00 0.00e+00 2.88e+04 bytes remote: 1.35e+07 2.05e+06 5.23e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 521808 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 80104 29292872 maximum total K-bytes 81 29293 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 11.4s wall: 11.6s # MYMACHINENAME: Eric Bylaska - we23441.emsl.pnl.gov :MYMACHINENAME