argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we20961.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 122843 ######################## # # NWChemJobId: 60cf046a17493ad004126741 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Jun 20 02:03:31 2021 # - adding tag homolumoresubmitjob:29445:homolumoresubmitjob osmiles:[Na]Oc1ccccc1:osmiles to input deck. # # - pubchem_synonyms = ['Sodium phenoxide', 'SODIUM PHENOLATE', '139-02-6', 'Phenolate sodium', 'Sodium phenate', 'sodium benzenolate', 'Sodium carbolate', 'Phenol, sodium salt', 'naoph', 'Phenol sodium salt', 'sodium phenylate', 'Phenolate sodium [USAN] # # - queue_number = 122843 # - mformula = C6H5Na1O1 # - name = /srv/arrows/Projects/Work/homolumo-29445.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = [Na]Oc1ccccc1 # - csmiles = [Na]Oc1ccccc1 # - InChI = InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1 # - InChIKey = NESLWCLHZZISNB-UHFFFAOYSA-M # - pubchem_cid = 4445035 # - pubchem_smiles = C1=CC=C(C=C1)[O-].[Na+] # - pubchem_iupac = sodium;phenoxide # - pubchem_synonym0 = Sodium phenoxide # - 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 __ O # _/ \_ # __ __/ \__ _ __ # \_ _/ __ \_ _/ \_ # \__ __/ _/ \__ __/ \_ # \_ _/ __/ \_ _/ # \_/ _/ \___/ Na # | _/ | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | __ | # |_ \_ _ # _/ \_ \__ _/ \_ # __/ \__ \_ __/ \__ # _/ \_ \_ _/ \_ # __/ \__ __/ \__ # \_ _/ # H \__/ H # | # | # | # | # | # | # | # | # # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:29445:homolumoresubmitjob osmiles:[Na]Oc1ccccc1:osmiles echo start dft-b3lyp-122843 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -2.156273 -0.108573 1.034329 C -1.566665 1.120365 0.743355 C -0.297182 1.190028 0.186294 C 0.444920 0.022260 -0.106662 C -0.171790 -1.213773 0.196308 C -1.441953 -1.271827 0.753357 O 1.644796 0.082720 -0.632931 Na 3.455588 0.174531 -1.429245 H -3.145317 -0.158269 1.468294 H -2.104274 2.037260 0.953752 H 0.153376 2.149433 -0.036738 H 0.375902 -2.123170 -0.018687 H -1.881301 -2.237949 0.971474 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) Na library 6-311++G(2d,2p) O 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 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 2.223000 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-122843.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 30 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-122843.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 31 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 122843 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 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 = we20961 program = /home/bylaska/bin/nwchem date = Sun Jun 20 02:19:05 2021 compiled = Sun_Mar_11_17:03:11_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we20961.nw prefix = dft-b3lyp-122843. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-122843.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 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=C6H5Na1O1 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 -2.38018240 -0.11990277 1.04441503 2 C 6.0000 -1.79057440 1.10903523 0.75344103 3 C 6.0000 -0.52109140 1.17869823 0.19638003 4 C 6.0000 0.22101060 0.01093023 -0.09657597 5 C 6.0000 -0.39569940 -1.22510277 0.20639403 6 C 6.0000 -1.66586240 -1.28315677 0.76344303 7 O 8.0000 1.42088660 0.07139023 -0.62284497 8 Na 11.0000 3.23167860 0.16320123 -1.41915897 9 H 1.0000 -3.36922640 -0.16959877 1.47838003 10 H 1.0000 -2.32818340 2.02593023 0.96383803 11 H 1.0000 -0.07053340 2.13810323 -0.02665197 12 H 1.0000 0.15199260 -2.13449977 -0.00860097 13 H 1.0000 -2.10521040 -2.24927877 0.98156003 Atomic Mass ----------- C 12.000000 O 15.994910 Na 22.989800 H 1.007825 Effective nuclear repulsion energy (a.u.) 334.9502733188 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 13 geometry C -2.38018240 -0.11990277 1.04441503 C -1.79057440 1.10903523 0.75344103 C -0.52109140 1.17869823 0.19638003 C 0.22101060 0.01093023 -0.09657597 C -0.39569940 -1.22510277 0.20639403 C -1.66586240 -1.28315677 0.76344303 O 1.42088660 0.07139023 -0.62284497 Na 3.23167860 0.16320123 -1.41915897 H -3.36922640 -0.16959877 1.47838003 H -2.32818340 2.02593023 0.96383803 H -0.07053340 2.13810323 -0.02665197 H 0.15199260 -2.13449977 -0.00860097 H -2.10521040 -2.24927877 0.98156003 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.63384 | 1.39377 3 C | 2 C | 2.62308 | 1.38808 4 C | 3 C | 2.67262 | 1.41429 5 C | 4 C | 2.67241 | 1.41418 6 C | 1 C | 2.63368 | 1.39369 6 C | 5 C | 2.62324 | 1.38816 7 O | 4 C | 2.47858 | 1.31161 8 Na | 7 O | 3.74219 | 1.98028 9 H | 1 C | 2.04318 | 1.08120 10 H | 2 C | 2.04753 | 1.08351 11 H | 3 C | 2.04685 | 1.08315 12 H | 5 C | 2.04684 | 1.08314 13 H | 6 C | 2.04754 | 1.08351 ------------------------------------------------------------------------------ number of included internuclear distances: 13 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 6 C | 118.49 2 C | 1 C | 9 H | 120.75 6 C | 1 C | 9 H | 120.76 1 C | 2 C | 3 C | 120.99 1 C | 2 C | 10 H | 119.72 3 C | 2 C | 10 H | 119.29 2 C | 3 C | 4 C | 121.44 2 C | 3 C | 11 H | 120.50 4 C | 3 C | 11 H | 118.06 3 C | 4 C | 5 C | 116.65 3 C | 4 C | 7 O | 121.67 5 C | 4 C | 7 O | 121.68 4 C | 5 C | 6 C | 121.44 4 C | 5 C | 12 H | 118.09 6 C | 5 C | 12 H | 120.48 1 C | 6 C | 5 C | 121.00 1 C | 6 C | 13 H | 119.72 5 C | 6 C | 13 H | 119.28 4 C | 7 O | 8 Na | 179.94 ------------------------------------------------------------------------------ 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 Na (Sodium) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.61664000E+04 0.001032 1 S 5.37258000E+03 0.008071 1 S 1.21321000E+03 0.042129 1 S 3.39623000E+02 0.169789 1 S 1.09553000E+02 0.514621 1 S 3.87773000E+01 0.379817 2 S 3.87773000E+01 0.374762 2 S 1.45759000E+01 0.575769 2 S 5.26993000E+00 0.112933 3 S 1.82777000E+00 1.000000 4 S 6.19948000E-01 1.000000 5 S 5.72400000E-02 1.000000 6 S 2.40480000E-02 1.000000 7 P 1.44645000E+02 0.011485 7 P 3.39074000E+01 0.082383 7 P 1.06285000E+01 0.319658 7 P 3.82389000E+00 0.701295 8 P 1.44429000E+00 0.638506 8 P 5.52621000E-01 0.425365 9 P 1.88720000E-01 1.000000 10 P 4.65010000E-02 1.000000 11 P 1.62850000E-02 1.000000 12 S 7.60000000E-03 1.000000 13 P 7.60000000E-03 1.000000 14 D 3.50000000E-01 1.000000 15 D 8.75000000E-02 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-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 Na 6-311++G(2d,2p) 15 37 7s6p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C6H5Na1O1 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 Na 6-311++G(2d,2p) 15 37 7s6p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 1.635 2 6.000 1.635 3 6.000 1.635 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 8.000 1.576 8 11.000 2.223 9 1.000 1.172 10 1.000 1.172 11 1.000 1.172 12 1.000 1.172 13 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -4.49789254 -0.22658337 1.97365823 1.635 2 -3.38369498 2.09577270 1.42379710 1.635 3 -0.98471996 2.22741668 0.37110445 1.635 4 0.41764947 0.02065515 -0.18250211 1.635 5 -0.74776344 -2.31510854 0.39002817 1.635 6 -3.14802347 -2.42481469 1.44269814 1.635 7 2.68508633 0.13490798 -1.17700632 1.576 8 6.10698704 0.30840561 -2.68182158 2.223 9 -6.36691469 -0.32049520 2.79373317 1.172 10 -4.39962868 3.82845301 1.82138978 1.172 11 -0.13328880 4.04042925 -0.05036491 1.172 12 0.28722437 -4.03361968 -0.01625347 1.172 13 -3.97827080 -4.25052054 1.85487950 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 43, 0 ) 0 2 ( 45, 0 ) 0 3 ( 43, 0 ) 0 4 ( 31, 0 ) 0 5 ( 46, 0 ) 0 6 ( 44, 0 ) 0 7 ( 49, 0 ) 0 8 ( 112, 0 ) 0 9 ( 68, 0 ) 0 10 ( 69, 0 ) 0 11 ( 66, 0 ) 0 12 ( 69, 0 ) 0 13 ( 66, 0 ) 0 number of -cosmo- surface points = 751 molecular surface = 158.393 angstrom**2 molecular volume = 90.151 angstrom**3 G(cav/disp) = 1.652 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 13 No. of electrons : 60 Alpha electrons : 30 Beta electrons : 30 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: 290 number of shells: 122 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 22.0 434 O 0.60 49 15.0 434 Na 1.80 88 20.0 434 H 0.35 45 24.0 434 Grid pruning is: on Number of quadrature shells: 656 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 WARNING : Found 2 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.70064E-07 Largest S eigenvalue : 6.29495E-06 !! The overlap matrix has 2 vectors deemed linearly dependent with eigenvalues: 6.70D-07 6.29D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -465.13752409 Non-variational initial energy ------------------------------ Total energy = -469.653697 1-e energy = -1301.368638 2-e energy = 496.764667 HOMO = -0.265295 LUMO = -0.055170 Time after variat. SCF: 46.6 Time prior to 1st pass: 46.6 Grid integrated density: 59.998771340489 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248238 Stack Space remaining (MW): 62.26 62257364 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -469.0371387528 -8.04D+02 2.27D+02 2.01D+00 105.9 Grid integrated density: 59.999939204898 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 2 -464.2306063566 4.81D+00 6.79D+00 2.49D+01 172.3 Grid integrated density: 59.999938987670 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 3 -464.8546122111 -6.24D-01 3.48D-01 2.03D+01 238.8 Grid integrated density: 59.999939254015 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 4 -465.0814895299 -2.27D-01 3.47D-01 1.87D+01 305.3 Grid integrated density: 59.999939505317 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 5 -465.2143421775 -1.33D-01 8.51D-01 1.78D+01 371.8 Grid integrated density: 59.999938748267 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 6 -465.2881583909 -7.38D-02 6.29D-02 1.72D+01 438.4 Grid integrated density: 59.999938196423 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.5,diis 7 -465.3200792036 -3.19D-02 5.65D-03 1.70D+01 504.9 Grid integrated density: 59.999938976821 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 8 -465.3401751550 -2.01D-02 2.33D+02 1.69D+01 571.8 d= 0,ls=0.5,diis 9 -468.1407304666 -2.80D+00 8.91D-03 1.30D+01 631.4 d= 0,ls=0.5,diis 10 -469.1820868898 -1.04D+00 4.18D-03 6.56D-01 691.0 d= 0,ls=0.5,diis 11 -469.2930479430 -1.11D-01 1.64D-03 3.48D-02 750.5 d= 0,ls=0.5,diis 12 -469.3004329012 -7.38D-03 1.04D-03 9.68D-03 810.1 d= 0,ls=0.5,diis 13 -469.3023989839 -1.97D-03 7.21D-04 1.47D-03 869.6 d= 0,ls=0.5,diis 14 -469.3029006786 -5.02D-04 4.59D-04 3.88D-04 929.2 d= 0,ls=0.5,diis 15 -469.3030833142 -1.83D-04 2.86D-04 1.67D-04 988.7 d= 0,ls=0.5,diis 16 -469.3031604370 -7.71D-05 1.67D-04 9.04D-05 1048.3 d= 0,ls=0.5,diis 17 -469.3031957865 -3.53D-05 8.98D-05 5.57D-05 1107.8 d= 0,ls=0.5,diis 18 -469.3032128919 -1.71D-05 4.74D-05 3.06D-05 1167.4 d= 0,ls=0.5,diis 19 -469.3032210805 -8.19D-06 2.41D-05 1.65D-05 1226.9 d= 0,ls=0.5,diis 20 -469.3032251517 -4.07D-06 1.29D-05 8.65D-06 1286.5 d= 0,ls=0.5,diis 21 -469.3032271380 -1.99D-06 7.85D-06 4.62D-06 1346.0 d= 0,ls=0.5,diis 22 -469.3032281283 -9.90D-07 5.51D-06 2.38D-06 1405.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62245198 Stack Space remaining (MW): 62.26 62257364 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -469.3391477137 -3.59D-02 9.66D-04 1.17D-02 1533.7 d= 0,ls=0.5,diis 2 -469.3420176835 -2.87D-03 5.10D-04 2.22D-03 1603.8 d= 0,ls=0.5,diis 3 -469.3426105089 -5.93D-04 2.49D-04 5.19D-04 1674.0 d= 0,ls=0.5,diis 4 -469.3427968592 -1.86D-04 1.26D-04 1.51D-04 1744.1 d= 0,ls=0.5,diis 5 -469.3428620476 -6.52D-05 6.82D-05 5.96D-05 1814.2 d= 0,ls=0.5,diis 6 -469.3428872117 -2.52D-05 3.88D-05 1.97D-05 1884.4 d= 0,ls=0.5,diis 7 -469.3428972806 -1.01D-05 2.33D-05 8.42D-06 1954.5 d= 0,ls=0.5,diis 8 -469.3429016971 -4.42D-06 1.41D-05 3.64D-06 2024.7 d= 0,ls=0.5,diis 9 -469.3429037014 -2.00D-06 8.72D-06 1.60D-06 2094.8 d= 0,ls=0.5,diis 10 -469.3429046088 -9.07D-07 5.34D-06 7.09D-07 2165.0 Total DFT energy = -469.342905018548 One electron energy = -1313.862962290350 Coulomb energy = 564.735348897374 Exchange-Corr. energy = -57.654236120154 Nuclear repulsion energy = 334.950273318837 COSMO energy = 2.488671175746 Numeric. integr. density = 60.000006223871 Total iterative time = 2187.0s COSMO solvation results ----------------------- gas phase energy = -469.303228616690 sol phase energy = -469.342905018548 (electrostatic) solvation energy = 0.039676401858 ( 24.90 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-3.845526D+01 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 7.7D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 0.685153 8 Na s 204 0.378491 8 Na s Vector 2 Occ=2.000000D+00 E=-1.907429D+01 MO Center= 1.4D+00, 7.1D-02, -6.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.552718 7 O s 176 0.463229 7 O s 184 0.040226 7 O s Vector 3 Occ=2.000000D+00 E=-1.022222D+01 MO Center= 2.2D-01, 1.1D-02, -9.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565294 4 C s 89 0.452749 4 C s 97 0.074881 4 C s 14 -0.036611 1 C s 101 -0.036231 4 C s 93 0.027308 4 C s 111 -0.025969 4 C dxx Vector 4 Occ=2.000000D+00 E=-1.017409D+01 MO Center= -1.8D+00, 1.1D+00, 7.5D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.564705 2 C s 31 0.452423 2 C s 39 0.048706 2 C s 43 -0.047740 2 C s 14 0.040279 1 C s 35 0.037962 2 C s 130 -0.032790 5 C s 101 0.029904 4 C s Vector 5 Occ=2.000000D+00 E=-1.017407D+01 MO Center= -1.7D+00, -1.3D+00, 7.6D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.564712 6 C s 147 0.452426 6 C s 155 0.049285 6 C s 159 -0.048592 6 C s 14 0.038476 1 C s 151 0.037660 6 C s 72 -0.032597 3 C s 101 0.028553 4 C s Vector 6 Occ=2.000000D+00 E=-1.016248D+01 MO Center= -2.4D+00, -1.2D-01, 1.0D+00, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.564806 1 C s 2 0.452458 1 C s 10 0.048455 1 C s 14 -0.046668 1 C s 101 -0.042133 4 C s 6 0.039518 1 C s Vector 7 Occ=2.000000D+00 E=-1.016048D+01 MO Center= -4.1D-01, -1.0D+00, 2.1D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.538572 5 C s 118 0.431428 5 C s 59 -0.170806 3 C s 60 -0.136789 3 C s 126 0.046668 5 C s 43 -0.046218 2 C s 122 0.035361 5 C s 159 0.031947 6 C s 68 -0.030052 3 C s 130 -0.025874 5 C s Vector 8 Occ=2.000000D+00 E=-1.016046D+01 MO Center= -5.1D-01, 9.6D-01, 2.0D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.538568 3 C s 60 0.431451 3 C s 117 0.170791 5 C s 118 0.136859 5 C s 64 0.040540 3 C s 68 0.035912 3 C s 159 -0.034025 6 C s 155 0.025240 6 C s Vector 9 Occ=2.000000D+00 E=-2.216617D+00 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 0.658680 8 Na s 207 0.455159 8 Na s 205 -0.276387 8 Na s 204 -0.096596 8 Na s 208 -0.036032 8 Na s Vector 10 Occ=2.000000D+00 E=-1.153416D+00 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.537202 8 Na pz 212 0.400787 8 Na pz 213 0.336127 8 Na px 210 0.251069 8 Na px 218 0.053737 8 Na pz 214 -0.037985 8 Na py 216 0.035175 8 Na px 211 -0.028347 8 Na py Vector 11 Occ=2.000000D+00 E=-1.153326D+00 MO Center= 3.2D+00, 1.7D-01, -1.4D+00, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 -0.410720 8 Na py 213 0.392184 8 Na px 211 -0.306542 8 Na py 210 0.293846 8 Na px 215 -0.276082 8 Na pz 212 -0.206544 8 Na pz 130 -0.069606 5 C s 14 0.064973 1 C s 208 -0.056617 8 Na s 216 0.045739 8 Na px Vector 12 Occ=2.000000D+00 E=-1.153280D+00 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.482536 8 Na py 211 0.360262 8 Na py 213 0.359569 8 Na px 210 0.269440 8 Na px 215 -0.192380 8 Na pz 212 -0.144056 8 Na pz 72 -0.072141 3 C s 14 0.062291 1 C s 208 -0.053811 8 Na s 217 0.049668 8 Na py Vector 13 Occ=2.000000D+00 E=-9.793012D-01 MO Center= 1.1D+00, 5.3D-02, -4.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.466746 7 O s 184 0.376950 7 O s 93 0.198178 4 C s 176 -0.162098 7 O s 97 0.137746 4 C s 175 -0.105102 7 O s 89 -0.091468 4 C s 181 -0.083675 7 O px 64 0.082288 3 C s 122 0.082460 5 C s Vector 14 Occ=2.000000D+00 E=-8.410484D-01 MO Center= -1.3D+00, -6.3D-02, 5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.231989 2 C s 151 0.231990 6 C s 6 0.229492 1 C s 64 0.176993 3 C s 122 0.176901 5 C s 184 -0.129917 7 O s 180 -0.125939 7 O s 93 0.112379 4 C s 14 0.098600 1 C s 126 0.092899 5 C s Vector 15 Occ=2.000000D+00 E=-7.432372D-01 MO Center= -1.1D+00, -5.6D-02, 4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.250812 2 C s 151 -0.250455 6 C s 64 0.245899 3 C s 122 -0.246570 5 C s 39 0.106977 2 C s 155 -0.106495 6 C s 126 -0.105244 5 C s 68 0.104581 3 C s 31 -0.094388 2 C s 147 0.094239 6 C s Vector 16 Occ=2.000000D+00 E=-7.179707D-01 MO Center= -1.1D+00, -5.3D-02, 4.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.286992 1 C s 93 -0.226943 4 C s 64 -0.186304 3 C s 122 -0.185253 5 C s 180 0.165285 7 O s 184 0.145141 7 O s 10 0.122236 1 C s 2 -0.107781 1 C s 151 0.101903 6 C s 35 0.100780 2 C s Vector 17 Occ=2.000000D+00 E=-6.033561D-01 MO Center= -9.9D-01, -5.0D-02, 4.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.205818 2 C s 151 -0.206198 6 C s 64 -0.197130 3 C s 122 0.196773 5 C s 95 -0.149563 4 C py 8 0.127265 1 C py 91 -0.105290 4 C py 68 -0.103072 3 C s 126 0.103025 5 C s 39 0.098619 2 C s Vector 18 Occ=2.000000D+00 E=-5.816795D-01 MO Center= -1.0D+00, -5.3D-02, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.236543 4 C s 6 0.211735 1 C s 35 -0.140697 2 C s 151 -0.140244 6 C s 97 0.127086 4 C s 180 -0.125813 7 O s 184 -0.114140 7 O s 10 0.110569 1 C s 124 0.106459 5 C py 66 -0.098209 3 C py Vector 19 Occ=2.000000D+00 E=-5.066129D-01 MO Center= -1.3D+00, -6.3D-02, 5.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.147614 1 C px 242 -0.129582 9 H s 3 0.107987 1 C px 180 0.106899 7 O s 153 0.100165 6 C py 241 -0.099699 9 H s 37 -0.093652 2 C py 262 -0.092465 11 H s 272 -0.092482 12 H s 185 0.090316 7 O px Vector 20 Occ=2.000000D+00 E=-4.578632D-01 MO Center= -9.5D-01, -4.9D-02, 4.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.183263 4 C py 8 0.169764 1 C py 152 0.155325 6 C px 36 -0.147574 2 C px 65 0.142812 3 C px 123 -0.133865 5 C px 91 0.126888 4 C py 4 0.120226 1 C py 148 0.110077 6 C px 32 -0.104633 2 C px Vector 21 Occ=2.000000D+00 E=-4.535682D-01 MO Center= -5.7D-01, -2.7D-02, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 -0.165053 7 O px 93 0.164185 4 C s 184 -0.152810 7 O s 6 -0.136811 1 C s 35 0.126618 2 C s 151 0.126772 6 C s 185 -0.126559 7 O px 64 -0.119089 3 C s 122 -0.118700 5 C s 177 -0.116437 7 O px Vector 22 Occ=2.000000D+00 E=-4.182168D-01 MO Center= -3.0D-01, -1.4D-02, 1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.209971 7 O px 94 -0.188437 4 C px 185 0.187261 7 O px 177 0.147109 7 O px 7 -0.140886 1 C px 14 -0.129599 1 C s 90 -0.128142 4 C px 184 0.118820 7 O s 242 0.112580 9 H s 124 0.105673 5 C py Vector 23 Occ=2.000000D+00 E=-4.153826D-01 MO Center= -1.1D+00, -5.7D-02, 4.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.154915 6 C py 66 0.145648 3 C py 37 0.143133 2 C py 124 0.133850 5 C py 282 -0.117333 13 H s 252 0.115760 10 H s 262 0.113542 11 H s 272 -0.111974 12 H s 149 0.108095 6 C py 62 0.101919 3 C py Vector 24 Occ=2.000000D+00 E=-3.940263D-01 MO Center= -1.3D-01, -6.4D-03, 5.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.194542 4 C pz 183 0.174605 7 O pz 187 0.162950 7 O pz 92 0.127865 4 C pz 67 0.121295 3 C pz 125 0.121378 5 C pz 179 0.120908 7 O pz 100 0.118080 4 C pz 38 0.093933 2 C pz 154 0.093846 6 C pz Vector 25 Occ=2.000000D+00 E=-3.581831D-01 MO Center= -1.4D+00, -7.1D-02, 6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.167190 1 C px 152 -0.150809 6 C px 36 -0.148439 2 C px 123 0.141813 5 C px 65 0.140520 3 C px 242 -0.139099 9 H s 181 0.127030 7 O px 241 -0.124767 9 H s 3 0.118023 1 C px 11 0.116867 1 C px Vector 26 Occ=2.000000D+00 E=-3.469420D-01 MO Center= -9.4D-01, -4.7D-02, 4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.179920 1 C py 37 -0.156315 2 C py 153 -0.152759 6 C py 95 -0.141630 4 C py 66 0.130518 3 C py 4 0.129373 1 C py 124 0.128034 5 C py 182 -0.126180 7 O py 186 -0.120912 7 O py 41 -0.116396 2 C py Vector 27 Occ=2.000000D+00 E=-3.249679D-01 MO Center= -6.1D-01, -3.0D-02, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.223486 7 O pz 187 0.216472 7 O pz 9 -0.171528 1 C pz 179 0.155155 7 O pz 38 -0.138431 2 C pz 154 -0.138128 6 C pz 13 -0.132924 1 C pz 5 -0.113269 1 C pz 42 -0.109654 2 C pz 158 -0.108833 6 C pz Vector 28 Occ=2.000000D+00 E=-2.582159D-01 MO Center= -1.1D+00, -5.7D-02, 4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.183017 2 C pz 154 -0.183066 6 C pz 67 0.179866 3 C pz 125 -0.180265 5 C pz 42 0.161717 2 C pz 71 0.161221 3 C pz 129 -0.161825 5 C pz 158 -0.161651 6 C pz 34 0.121572 2 C pz 150 -0.121598 6 C pz Vector 29 Occ=2.000000D+00 E=-2.550837D-01 MO Center= 1.0D+00, 5.1D-02, -4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 0.391198 7 O py 182 0.375245 7 O py 178 0.263906 7 O py 99 -0.234911 4 C py 190 0.166213 7 O py 112 0.109217 4 C dxy 95 -0.098548 4 C py 159 0.095462 6 C s 43 -0.090273 2 C s 124 0.086993 5 C py Vector 30 Occ=2.000000D+00 E=-2.055052D-01 MO Center= -3.6D-01, -1.8D-02, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 0.236157 7 O pz 183 0.224329 7 O pz 13 0.189607 1 C pz 9 0.183231 1 C pz 179 0.156298 7 O pz 71 -0.148175 3 C pz 67 -0.146834 3 C pz 129 -0.147562 5 C pz 125 -0.146431 5 C pz 100 -0.129435 4 C pz Vector 31 Occ=0.000000D+00 E=-2.916460D-02 MO Center= 3.4D+00, 1.8D-01, -1.5D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 208 0.758811 8 Na s 209 0.447587 8 Na s 225 0.304563 8 Na s 207 -0.188015 8 Na s 184 -0.171228 7 O s 188 -0.117403 7 O s 206 -0.117969 8 Na s 238 -0.102247 8 Na dyy 240 -0.096230 8 Na dzz 235 -0.088979 8 Na dxx Vector 32 Occ=0.000000D+00 E=-1.408701D-02 MO Center= -1.1D+00, -5.4D-02, 4.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 -0.468321 3 C pz 133 0.466826 5 C pz 46 0.455019 2 C pz 162 -0.454092 6 C pz 42 0.290686 2 C pz 71 -0.290600 3 C pz 129 0.290318 5 C pz 158 -0.291078 6 C pz 73 -0.202934 3 C px 44 0.199889 2 C px Vector 33 Occ=0.000000D+00 E=-4.479010D-03 MO Center= -1.3D+00, -5.6D-02, 5.6D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.434502 1 C s 244 -1.123165 9 H s 254 -0.831903 10 H s 284 -0.827095 13 H s 209 0.701972 8 Na s 102 -0.674086 4 C px 45 0.629853 2 C py 161 -0.627395 6 C py 226 0.605720 8 Na px 15 -0.600736 1 C px Vector 34 Occ=0.000000D+00 E= 1.241177D-03 MO Center= 9.5D-01, 4.9D-02, -4.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 0.480950 8 Na pz 104 -0.406707 4 C pz 17 -0.381688 1 C pz 100 -0.303430 4 C pz 133 0.260956 5 C pz 75 0.258096 3 C pz 13 -0.238981 1 C pz 226 0.209167 8 Na px 46 0.186675 2 C pz 96 -0.185429 4 C pz Vector 35 Occ=0.000000D+00 E= 3.437033D-03 MO Center= 1.8D+00, 8.0D-02, -8.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 -0.886436 13 H s 227 0.877309 8 Na py 254 0.878672 10 H s 44 0.733637 2 C px 72 -0.729084 3 C s 130 0.714648 5 C s 264 0.691136 11 H s 274 -0.687231 12 H s 160 -0.679821 6 C px 16 0.497232 1 C py Vector 36 Occ=0.000000D+00 E= 1.095142D-02 MO Center= 1.2D+00, 6.2D-02, -5.5D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 0.884863 8 Na pz 17 0.510092 1 C pz 226 0.387552 8 Na px 104 0.313776 4 C pz 224 -0.290464 8 Na pz 46 -0.276701 2 C pz 162 -0.275489 6 C pz 100 0.253395 4 C pz 15 0.232282 1 C px 13 0.224504 1 C pz Vector 37 Occ=0.000000D+00 E= 1.457878D-02 MO Center= 6.8D+00, 3.6D-01, -3.0D+00, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.398283 1 C s 209 1.263746 8 Na s 225 -1.258555 8 Na s 226 -0.982906 8 Na px 102 -0.940074 4 C px 101 0.867551 4 C s 254 -0.756422 10 H s 284 -0.757566 13 H s 161 -0.644413 6 C py 45 0.623981 2 C py Vector 38 Occ=0.000000D+00 E= 1.994068D-02 MO Center= -1.4D+00, -6.6D-02, 6.0D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 3.773760 9 H s 101 3.610881 4 C s 43 -2.768651 2 C s 159 -2.771078 6 C s 15 2.673337 1 C px 132 -1.386270 5 C py 74 1.373380 3 C py 17 -1.169475 1 C pz 14 -1.144830 1 C s 254 0.980883 10 H s Vector 39 Occ=0.000000D+00 E= 2.501286D-02 MO Center= -4.3D-01, -2.8D-02, 1.9D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.738692 10 H s 284 -3.736874 13 H s 44 3.034802 2 C px 160 -2.867000 6 C px 16 2.749508 1 C py 72 -2.603207 3 C s 130 2.613336 5 C s 161 -1.722889 6 C py 45 -1.430598 2 C py 159 1.300180 6 C s Vector 40 Occ=0.000000D+00 E= 3.254351D-02 MO Center= 3.0D+00, 1.9D-01, -1.3D+00, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.174033 6 C s 43 3.119117 2 C s 131 -2.139899 5 C px 73 2.055055 3 C px 264 -1.839902 11 H s 274 1.778496 12 H s 223 -1.587407 8 Na py 103 -1.577535 4 C py 227 1.584476 8 Na py 44 1.280154 2 C px Vector 41 Occ=0.000000D+00 E= 3.495331D-02 MO Center= 3.0D+00, 1.5D-01, -1.3D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.623625 8 Na pz 228 -1.377165 8 Na pz 222 0.721055 8 Na px 226 -0.620361 8 Na px 17 0.227046 1 C pz 162 -0.198292 6 C pz 46 -0.185826 2 C pz 15 0.133665 1 C px 75 0.122731 3 C pz 13 0.106019 1 C pz Vector 42 Occ=0.000000D+00 E= 3.668662D-02 MO Center= 5.2D-01, -1.7D-02, -2.1D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.835890 4 C s 14 6.949165 1 C s 15 3.809024 1 C px 274 -3.252577 12 H s 264 -3.205414 11 H s 244 2.694415 9 H s 102 -2.575578 4 C px 43 -2.490463 2 C s 159 -2.381029 6 C s 254 -2.295358 10 H s Vector 43 Occ=0.000000D+00 E= 3.998550D-02 MO Center= 1.1D+00, 5.7D-02, -4.8D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.686190 4 C s 244 4.139959 9 H s 15 3.754756 1 C px 159 -2.585061 6 C s 43 -2.532444 2 C s 14 2.279753 1 C s 264 -2.110474 11 H s 274 -2.087352 12 H s 222 -1.965431 8 Na px 74 1.788030 3 C py Vector 44 Occ=0.000000D+00 E= 5.501271D-02 MO Center= 3.8D-01, 2.1D-02, -1.7D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.329137 2 C s 159 -9.314873 6 C s 264 -6.832354 11 H s 274 6.825071 12 H s 131 -6.439894 5 C px 73 6.043657 3 C px 103 -5.535882 4 C py 254 4.236588 10 H s 284 -4.216112 13 H s 74 4.044666 3 C py Vector 45 Occ=0.000000D+00 E= 5.901274D-02 MO Center= -9.2D-01, -5.6D-02, 4.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.789891 1 C s 72 -6.889206 3 C s 130 -6.843069 5 C s 102 -5.798395 4 C px 101 5.316880 4 C s 15 5.082382 1 C px 244 5.080160 9 H s 161 -4.809445 6 C py 45 4.694217 2 C py 284 -4.430535 13 H s Vector 46 Occ=0.000000D+00 E= 6.334863D-02 MO Center= -1.4D+00, -6.6D-02, 5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.543191 1 C pz 75 0.340756 3 C pz 133 0.338314 5 C pz 15 0.292056 1 C px 228 -0.243244 8 Na pz 104 -0.219185 4 C pz 42 -0.184106 2 C pz 158 -0.183711 6 C pz 73 0.175878 3 C px 131 0.173729 5 C px Vector 47 Occ=0.000000D+00 E= 7.304669D-02 MO Center= 1.4D+00, 7.0D-02, -6.2D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 264 -4.240265 11 H s 274 -4.246637 12 H s 254 3.950350 10 H s 284 3.955180 13 H s 74 2.364672 3 C py 132 -2.305928 5 C py 244 -2.295055 9 H s 161 2.133927 6 C py 43 -2.098034 2 C s 45 -2.081979 2 C py Vector 48 Occ=0.000000D+00 E= 8.517681D-02 MO Center= -9.5D-01, -5.2D-02, 4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.730784 3 C pz 133 -0.728069 5 C pz 162 -0.592632 6 C pz 46 0.586261 2 C pz 73 0.308571 3 C px 131 -0.304544 5 C px 44 0.247653 2 C px 160 -0.247404 6 C px 71 -0.205445 3 C pz 129 0.205514 5 C pz Vector 49 Occ=0.000000D+00 E= 9.496831D-02 MO Center= 2.7D+00, 1.3D-01, -1.2D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.568160 1 C s 101 -4.899075 4 C s 130 -3.733841 5 C s 72 -3.647252 3 C s 209 -3.435993 8 Na s 159 2.791612 6 C s 43 2.655551 2 C s 102 2.623662 4 C px 244 2.456147 9 H s 264 2.406175 11 H s Vector 50 Occ=0.000000D+00 E= 9.949960D-02 MO Center= 9.0D-01, 5.2D-02, -4.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.560210 8 Na pz 75 -1.240050 3 C pz 162 1.126818 6 C pz 43 1.076260 2 C s 131 -1.001897 5 C px 159 -0.910841 6 C s 44 0.831033 2 C px 46 0.823740 2 C pz 221 -0.739562 8 Na pz 228 -0.734899 8 Na pz Vector 51 Occ=0.000000D+00 E= 9.978659D-02 MO Center= 2.9D+00, 1.9D-01, -1.3D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.988026 2 C s 159 -6.590674 6 C s 73 4.420987 3 C px 131 -4.143942 5 C px 130 4.019361 5 C s 72 -3.895740 3 C s 160 -2.452779 6 C px 44 2.433638 2 C px 223 -2.408984 8 Na py 103 -2.381595 4 C py Vector 52 Occ=0.000000D+00 E= 1.054841D-01 MO Center= 1.7D+00, 8.7D-02, -7.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.537869 8 Na pz 221 -1.295818 8 Na pz 104 -0.924202 4 C pz 75 0.846854 3 C pz 133 0.816139 5 C pz 17 -0.790769 1 C pz 228 -0.759936 8 Na pz 222 0.713765 8 Na px 219 -0.540432 8 Na px 14 -0.489920 1 C s Vector 53 Occ=0.000000D+00 E= 1.096380D-01 MO Center= 1.0D+00, 2.1D-02, -4.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.930573 1 C s 101 11.927123 4 C s 102 -8.881022 4 C px 72 -7.546330 3 C s 130 -7.455310 5 C s 161 -5.275802 6 C py 45 5.246622 2 C py 159 -4.973632 6 C s 43 -4.853606 2 C s 209 4.282805 8 Na s Vector 54 Occ=0.000000D+00 E= 1.198071D-01 MO Center= -1.7D+00, -6.3D-02, 7.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -14.368812 6 C s 43 13.641225 2 C s 72 -11.607217 3 C s 130 11.403737 5 C s 160 -10.248852 6 C px 44 10.155340 2 C px 103 -9.347402 4 C py 131 -9.040464 5 C px 73 8.953989 3 C px 284 -4.683908 13 H s Vector 55 Occ=0.000000D+00 E= 1.213806D-01 MO Center= -1.5D+00, -1.1D-01, 6.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.535941 4 C s 43 -20.635879 2 C s 159 -20.002914 6 C s 14 11.827380 1 C s 15 10.140453 1 C px 244 9.027164 9 H s 132 -7.746532 5 C py 74 7.262157 3 C py 130 -5.616582 5 C s 73 -5.524766 3 C px Vector 56 Occ=0.000000D+00 E= 1.307639D-01 MO Center= -1.2D+00, -5.3D-02, 5.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -11.472026 6 C s 43 11.218472 2 C s 16 -7.426159 1 C py 254 -5.317131 10 H s 284 5.292575 13 H s 130 -5.137704 5 C s 44 -4.873523 2 C px 72 4.847524 3 C s 264 -4.673767 11 H s 160 4.585432 6 C px Vector 57 Occ=0.000000D+00 E= 1.308949D-01 MO Center= -1.6D+00, -6.7D-02, 7.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.167214 1 C s 15 10.866246 1 C px 72 -9.190003 3 C s 101 9.047289 4 C s 130 -9.023056 5 C s 244 7.785483 9 H s 43 -7.591885 2 C s 159 -7.558119 6 C s 102 -6.674733 4 C px 17 -4.774147 1 C pz Vector 58 Occ=0.000000D+00 E= 1.344431D-01 MO Center= -8.3D-01, -3.8D-02, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 -2.085443 3 C pz 133 2.023637 5 C pz 46 2.007315 2 C pz 162 -1.967138 6 C pz 44 1.259708 2 C px 160 -1.211836 6 C px 131 0.807561 5 C px 73 -0.742167 3 C px 42 -0.340665 2 C pz 158 0.341568 6 C pz Vector 59 Occ=0.000000D+00 E= 1.356449D-01 MO Center= -1.3D+00, -6.4D-02, 5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.446540 2 C s 159 -7.367643 6 C s 44 6.089297 2 C px 160 -5.667194 6 C px 254 4.603714 10 H s 284 -4.583357 13 H s 161 -4.368978 6 C py 45 -3.830994 2 C py 132 -3.270858 5 C py 130 3.163990 5 C s Vector 60 Occ=0.000000D+00 E= 1.374027D-01 MO Center= -1.5D+00, -8.2D-02, 6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.142949 1 C pz 162 -3.485287 6 C pz 46 -3.442000 2 C pz 104 -2.612578 4 C pz 133 2.547917 5 C pz 75 2.530672 3 C pz 15 1.743196 1 C px 44 -1.521361 2 C px 160 -1.508085 6 C px 102 -1.068699 4 C px Vector 61 Occ=0.000000D+00 E= 1.386451D-01 MO Center= 1.1D-01, -5.6D-03, -4.7D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 42.115616 1 C s 101 22.255277 4 C s 72 -15.277375 3 C s 130 -15.147191 5 C s 15 12.382347 1 C px 102 -9.798382 4 C px 45 9.350263 2 C py 161 -9.331650 6 C py 159 -8.306062 6 C s 43 -8.069405 2 C s Vector 62 Occ=0.000000D+00 E= 1.492432D-01 MO Center= 4.2D-01, 3.7D-02, -1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.882275 2 C s 159 -37.723586 6 C s 131 -19.971707 5 C px 73 19.548784 3 C px 103 -17.248929 4 C py 264 -11.210160 11 H s 274 11.168224 12 H s 130 10.751016 5 C s 44 10.641702 2 C px 72 -10.491976 3 C s Vector 63 Occ=0.000000D+00 E= 1.493432D-01 MO Center= 2.4D-01, 1.4D-02, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 5.441390 4 C pz 75 -3.672029 3 C pz 133 -2.863591 5 C pz 102 2.367082 4 C px 131 -2.262608 5 C px 43 1.795104 2 C s 159 -1.752351 6 C s 162 0.910289 6 C pz 191 -0.822754 7 O pz 44 0.732279 2 C px Vector 64 Occ=0.000000D+00 E= 1.532332D-01 MO Center= 2.7D-01, -1.6D-02, -1.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.108499 1 C s 72 -12.284891 3 C s 130 -12.127179 5 C s 101 8.056961 4 C s 159 -5.602544 6 C s 43 -5.023512 2 C s 45 4.844353 2 C py 160 4.581418 6 C px 274 4.547988 12 H s 161 -4.508377 6 C py Vector 65 Occ=0.000000D+00 E= 1.737669D-01 MO Center= -1.2D+00, -5.3D-02, 5.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.014863 4 C s 161 9.433454 6 C py 45 -9.381791 2 C py 254 8.268073 10 H s 284 8.248083 13 H s 132 -7.743579 5 C py 43 -7.515352 2 C s 159 -7.412246 6 C s 74 7.334376 3 C py 244 -7.165992 9 H s Vector 66 Occ=0.000000D+00 E= 1.762906D-01 MO Center= -9.2D-01, -5.5D-02, 4.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 12.642792 1 C py 74 8.751456 3 C py 132 8.276277 5 C py 44 7.921666 2 C px 103 -7.545872 4 C py 160 -7.477655 6 C px 274 6.567531 12 H s 264 -6.522574 11 H s 72 -5.945396 3 C s 130 5.952850 5 C s Vector 67 Occ=0.000000D+00 E= 1.877110D-01 MO Center= -8.4D-01, -4.5D-02, 3.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.385547 4 C s 43 -23.425206 2 C s 159 -23.367244 6 C s 14 -17.799242 1 C s 160 -15.047016 6 C px 44 -14.822488 2 C px 73 -14.001862 3 C px 131 -13.122452 5 C px 132 -8.341541 5 C py 15 7.608969 1 C px Vector 68 Occ=0.000000D+00 E= 2.043674D-01 MO Center= -1.1D+00, -5.7D-02, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 4.884755 3 C pz 104 -4.867967 4 C pz 133 4.867524 5 C pz 46 -4.752996 2 C pz 162 -4.755607 6 C pz 17 4.718091 1 C pz 44 -2.148910 2 C px 160 -2.154654 6 C px 102 -2.141831 4 C px 131 2.111571 5 C px Vector 69 Occ=0.000000D+00 E= 2.057846D-01 MO Center= -1.1D+00, -5.8D-02, 4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 76.254667 2 C s 159 -76.363716 6 C s 103 -29.757937 4 C py 73 22.562305 3 C px 131 -22.419154 5 C px 16 -12.951119 1 C py 130 10.106356 5 C s 72 -9.900515 3 C s 133 9.909564 5 C pz 75 -9.830212 3 C pz Vector 70 Occ=0.000000D+00 E= 2.064658D-01 MO Center= -1.6D-01, -5.8D-03, 6.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 73.312544 1 C s 72 -35.037729 3 C s 130 -34.764587 5 C s 45 14.255581 2 C py 161 -13.089016 6 C py 160 12.284289 6 C px 15 11.398914 1 C px 44 11.038120 2 C px 73 10.093674 3 C px 131 9.506421 5 C px Vector 71 Occ=0.000000D+00 E= 2.182897D-01 MO Center= 2.7D+00, 1.4D-01, -1.2D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 1.567326 8 Na dyz 75 -0.984862 3 C pz 133 0.977981 5 C pz 46 0.892439 2 C pz 162 -0.896348 6 C pz 236 0.685512 8 Na dxy 131 0.601093 5 C px 73 -0.569464 3 C px 43 -0.340591 2 C s 44 0.264819 2 C px Vector 72 Occ=0.000000D+00 E= 2.258527D-01 MO Center= -4.6D-01, -2.2D-02, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 44.854162 1 C s 101 43.191329 4 C s 43 -27.651104 2 C s 159 -27.504978 6 C s 130 -23.762095 5 C s 72 -23.264983 3 C s 102 -17.176064 4 C px 15 10.642817 1 C px 104 7.537379 4 C pz 161 -5.847913 6 C py Vector 73 Occ=0.000000D+00 E= 2.353866D-01 MO Center= -8.8D-01, -5.5D-02, 3.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 74.530065 3 C s 130 -74.440670 5 C s 16 -62.171532 1 C py 160 52.309714 6 C px 44 -49.632854 2 C px 73 -35.768163 3 C px 131 34.609064 5 C px 45 -26.964732 2 C py 46 22.430127 2 C pz 162 -22.287121 6 C pz Vector 74 Occ=0.000000D+00 E= 2.421521D-01 MO Center= -3.9D-01, -1.8D-02, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 62.137841 4 C s 14 55.369916 1 C s 43 -30.662265 2 C s 159 -30.568514 6 C s 102 -24.502649 4 C px 130 -19.753895 5 C s 72 -19.224352 3 C s 74 11.620738 3 C py 132 -11.178842 5 C py 104 10.731443 4 C pz Vector 75 Occ=0.000000D+00 E= 2.619598D-01 MO Center= 2.2D+00, 1.1D-01, -9.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.416578 4 C pz 133 -1.578317 5 C pz 75 -1.504932 3 C pz 102 1.231933 4 C px 191 -1.153589 7 O pz 237 1.004342 8 Na dxz 14 0.696234 1 C s 235 0.538397 8 Na dxx 240 -0.526254 8 Na dzz 73 -0.509016 3 C px Vector 76 Occ=0.000000D+00 E= 2.685303D-01 MO Center= 1.5D+00, 7.4D-02, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 29.536750 1 C s 72 -13.263069 3 C s 130 -12.862927 5 C s 102 -12.627268 4 C px 73 11.528721 3 C px 131 11.484051 5 C px 15 9.110707 1 C px 101 -7.029424 4 C s 45 6.811220 2 C py 161 -6.336026 6 C py Vector 77 Occ=0.000000D+00 E= 2.808144D-01 MO Center= -8.6D-01, -4.0D-02, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 36.316881 2 C s 159 -35.836715 6 C s 16 -29.835481 1 C py 130 -21.498812 5 C s 72 21.057551 3 C s 160 17.814725 6 C px 44 -16.637198 2 C px 74 9.161424 3 C py 132 9.009900 5 C py 45 -8.820851 2 C py Vector 78 Occ=0.000000D+00 E= 2.823569D-01 MO Center= -1.0D+00, -4.6D-02, 4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 45.365302 1 C s 101 -31.946775 4 C s 72 -20.662585 3 C s 130 -19.831072 5 C s 159 17.851253 6 C s 43 17.142199 2 C s 45 14.695024 2 C py 73 14.216417 3 C px 160 13.778072 6 C px 161 -13.019506 6 C py Vector 79 Occ=0.000000D+00 E= 2.955824D-01 MO Center= -1.3D-01, 2.3D-03, 5.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 60.292110 4 C s 159 -29.817813 6 C s 43 -29.638297 2 C s 15 14.172087 1 C px 14 13.547896 1 C s 132 -12.571600 5 C py 74 11.916433 3 C py 73 -9.489098 3 C px 44 -9.393709 2 C px 160 -8.785138 6 C px Vector 80 Occ=0.000000D+00 E= 3.032051D-01 MO Center= -1.0D+00, -3.2D-02, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 -10.940532 6 C py 45 10.686901 2 C py 14 9.522862 1 C s 130 -9.477294 5 C s 132 8.983068 5 C py 74 -8.831561 3 C py 72 -8.589350 3 C s 254 -7.786332 10 H s 284 -7.631722 13 H s 264 7.187057 11 H s Vector 81 Occ=0.000000D+00 E= 3.071154D-01 MO Center= -1.9D+00, -1.2D-01, 8.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 35.697193 2 C s 159 -35.572171 6 C s 72 -25.738403 3 C s 130 25.578075 5 C s 44 24.636240 2 C px 160 -23.862319 6 C px 73 22.592880 3 C px 103 -22.429265 4 C py 131 -22.497947 5 C px 16 16.724236 1 C py Vector 82 Occ=0.000000D+00 E= 3.171487D-01 MO Center= 2.3D+00, 1.0D-01, -1.0D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.410509 4 C s 14 -24.652718 1 C s 130 16.711944 5 C s 159 -16.752490 6 C s 43 -15.604125 2 C s 131 -14.666810 5 C px 160 -14.171936 6 C px 132 -11.030874 5 C py 73 -10.258128 3 C px 161 7.897392 6 C py Vector 83 Occ=0.000000D+00 E= 3.183343D-01 MO Center= 1.5D+00, 9.1D-02, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 43.275795 3 C s 130 -40.073858 5 C s 16 -32.985220 1 C py 44 -28.285807 2 C px 160 27.304318 6 C px 73 -22.219644 3 C px 131 17.807870 5 C px 45 -16.744266 2 C py 46 12.817734 2 C pz 161 -12.006185 6 C py Vector 84 Occ=0.000000D+00 E= 3.307850D-01 MO Center= 1.9D+00, 9.7D-02, -8.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 3.156176 7 O pz 221 -1.839346 8 Na pz 237 1.696486 8 Na dxz 189 1.397530 7 O px 240 -0.927768 8 Na dzz 235 0.918168 8 Na dxx 224 0.894812 8 Na pz 219 -0.807274 8 Na px 133 -0.778414 5 C pz 46 0.743558 2 C pz Vector 85 Occ=0.000000D+00 E= 3.425845D-01 MO Center= 1.1D+00, 4.5D-02, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -33.184124 5 C s 72 32.420494 3 C s 43 -25.547349 2 C s 159 25.261610 6 C s 73 -23.202434 3 C px 131 23.205262 5 C px 160 22.146650 6 C px 44 -21.055570 2 C px 16 -19.576767 1 C py 103 16.528845 4 C py Vector 86 Occ=0.000000D+00 E= 3.459605D-01 MO Center= -7.2D-01, -3.0D-02, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 71.045411 1 C s 72 -31.031299 3 C s 130 -30.444346 5 C s 101 24.096458 4 C s 15 22.845142 1 C px 45 15.258562 2 C py 161 -14.694782 6 C py 73 14.532459 3 C px 131 14.339900 5 C px 102 -11.949897 4 C px Vector 87 Occ=0.000000D+00 E= 3.593642D-01 MO Center= -8.1D-01, -4.1D-02, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.555674 2 C s 159 -31.525151 6 C s 131 -23.314588 5 C px 103 -22.406169 4 C py 73 22.278523 3 C px 72 -18.810513 3 C s 130 18.867821 5 C s 44 15.716534 2 C px 160 -15.222306 6 C px 16 13.112615 1 C py Vector 88 Occ=0.000000D+00 E= 3.647844D-01 MO Center= 1.0D+00, 5.0D-02, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.098433 4 C s 14 9.225756 1 C s 188 -5.998945 7 O s 189 5.661053 7 O px 159 -5.409724 6 C s 43 -5.248154 2 C s 15 -4.704795 1 C px 244 -3.994327 9 H s 102 -3.615854 4 C px 126 -3.120935 5 C s Vector 89 Occ=0.000000D+00 E= 3.876164D-01 MO Center= -6.1D-01, -1.9D-02, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -12.434716 2 C py 161 -11.865861 6 C py 43 11.536630 2 C s 159 -11.382385 6 C s 72 10.298105 3 C s 130 -10.089764 5 C s 16 -8.597523 1 C py 254 5.043420 10 H s 284 -4.847202 13 H s 103 -4.544172 4 C py Vector 90 Occ=0.000000D+00 E= 3.939526D-01 MO Center= 6.6D-01, 1.5D-02, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 25.389173 1 C s 101 25.195086 4 C s 130 -9.784543 5 C s 159 -9.462339 6 C s 72 -9.143027 3 C s 43 -9.000905 2 C s 161 -8.962464 6 C py 45 8.070674 2 C py 102 -5.921331 4 C px 15 5.751870 1 C px Vector 91 Occ=0.000000D+00 E= 4.017214D-01 MO Center= -1.0D+00, -4.8D-02, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.205407 4 C s 14 14.678840 1 C s 43 -11.558992 2 C s 159 -11.415156 6 C s 15 6.283745 1 C px 72 -6.202214 3 C s 130 -6.105057 5 C s 102 -5.770063 4 C px 10 5.566531 1 C s 39 5.104135 2 C s Vector 92 Occ=0.000000D+00 E= 4.236327D-01 MO Center= 2.3D-02, 1.7D-03, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 26.690800 1 C s 101 18.879609 4 C s 102 -13.306133 4 C px 72 -10.041352 3 C s 130 -9.822558 5 C s 15 8.769442 1 C px 159 -8.353716 6 C s 43 -8.291766 2 C s 161 -7.222163 6 C py 45 7.036726 2 C py Vector 93 Occ=0.000000D+00 E= 4.328778D-01 MO Center= 2.4D+00, 1.2D-01, -1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 -1.260555 8 Na pz 218 1.172559 8 Na pz 224 0.933711 8 Na pz 219 -0.565440 8 Na px 216 0.516420 8 Na px 222 0.407900 8 Na px 228 -0.408097 8 Na pz 215 -0.286816 8 Na pz 75 0.220020 3 C pz 17 0.213058 1 C pz Vector 94 Occ=0.000000D+00 E= 4.387142D-01 MO Center= -6.0D-01, -3.4D-02, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.805022 2 C s 159 -14.721028 6 C s 131 -7.725004 5 C px 73 7.615957 3 C px 130 6.368397 5 C s 72 -6.327393 3 C s 160 -5.178393 6 C px 44 5.096255 2 C px 126 4.946703 5 C s 68 -4.907971 3 C s Vector 95 Occ=0.000000D+00 E= 4.567547D-01 MO Center= 4.8D-01, 2.8D-02, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.645338 4 C s 43 -15.488361 2 C s 159 -15.369227 6 C s 102 -13.790034 4 C px 14 11.923525 1 C s 130 -6.230185 5 C s 104 6.049941 4 C pz 72 -5.783272 3 C s 15 5.188155 1 C px 208 -4.391442 8 Na s Vector 96 Occ=0.000000D+00 E= 4.679523D-01 MO Center= 1.6D+00, 7.8D-02, -7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 30.250519 3 C s 130 -30.169048 5 C s 16 -21.105386 1 C py 160 19.486276 6 C px 44 -18.373197 2 C px 73 -17.569849 3 C px 131 16.851299 5 C px 45 -10.991999 2 C py 159 9.414018 6 C s 43 -9.178024 2 C s Vector 97 Occ=0.000000D+00 E= 4.793733D-01 MO Center= -1.1D+00, -4.9D-02, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.853722 1 C s 101 11.555893 4 C s 97 7.643367 4 C s 72 -7.487269 3 C s 130 -7.368323 5 C s 188 -7.108042 7 O s 10 -6.865411 1 C s 159 -4.849935 6 C s 43 -4.815115 2 C s 189 4.151773 7 O px Vector 98 Occ=0.000000D+00 E= 4.923691D-01 MO Center= -6.5D-01, -3.2D-02, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 2.191758 4 C pz 191 -1.154434 7 O pz 102 0.953631 4 C px 75 -0.806857 3 C pz 133 -0.788101 5 C pz 218 0.553350 8 Na pz 189 -0.483049 7 O px 173 -0.372782 6 C dyz 131 -0.367184 5 C px 57 0.364163 2 C dyz Vector 99 Occ=0.000000D+00 E= 5.001005D-01 MO Center= -1.6D+00, -8.7D-02, 7.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.145776 2 C s 159 -10.101220 6 C s 130 5.430659 5 C s 72 -5.377262 3 C s 39 -5.125706 2 C s 155 5.138080 6 C s 132 -4.542322 5 C py 68 4.395101 3 C s 126 -4.404136 5 C s 74 -4.281248 3 C py Vector 100 Occ=0.000000D+00 E= 5.159984D-01 MO Center= 4.2D-01, 2.1D-02, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -13.872751 4 C px 14 13.065769 1 C s 101 12.245794 4 C s 68 -7.350546 3 C s 126 -7.337485 5 C s 97 6.281017 4 C s 104 6.087137 4 C pz 39 5.483854 2 C s 155 5.473481 6 C s 74 5.198304 3 C py Vector 101 Occ=0.000000D+00 E= 5.264920D-01 MO Center= -1.7D+00, -6.8D-02, 7.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.679302 1 C pz 42 0.590836 2 C pz 158 0.574947 6 C pz 9 -0.464584 1 C pz 38 -0.396453 2 C pz 154 -0.389081 6 C pz 104 -0.373612 4 C pz 46 -0.368085 2 C pz 162 -0.355346 6 C pz 11 0.300512 1 C px Vector 102 Occ=0.000000D+00 E= 5.316081D-01 MO Center= -1.1D+00, -7.6D-02, 5.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.682549 6 C pz 42 0.669799 2 C pz 129 -0.628123 5 C pz 71 0.619773 3 C pz 162 0.419170 6 C pz 46 -0.414265 2 C pz 133 0.399144 5 C pz 75 -0.394166 3 C pz 154 0.349904 6 C pz 38 -0.343143 2 C pz Vector 103 Occ=0.000000D+00 E= 5.337130D-01 MO Center= -1.3D+00, -6.8D-02, 5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.907172 1 C s 39 -7.583714 2 C s 155 -7.590660 6 C s 101 -6.815139 4 C s 43 6.566241 2 C s 159 6.590244 6 C s 161 -5.963690 6 C py 45 5.852523 2 C py 188 -5.340474 7 O s 254 -4.740944 10 H s Vector 104 Occ=0.000000D+00 E= 5.756231D-01 MO Center= -1.1D+00, -5.3D-02, 4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 23.769893 3 C s 130 -23.738633 5 C s 16 -18.685612 1 C py 160 17.115516 6 C px 44 -16.467724 2 C px 73 -11.663693 3 C px 131 11.127577 5 C px 103 8.346998 4 C py 46 7.393934 2 C pz 162 -7.339132 6 C pz Vector 105 Occ=0.000000D+00 E= 5.785700D-01 MO Center= -1.0D+00, -5.0D-02, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -1.269232 4 C pz 13 1.220872 1 C pz 133 0.995448 5 C pz 75 0.977544 3 C pz 17 -0.957419 1 C pz 71 -0.905984 3 C pz 129 -0.898390 5 C pz 191 0.826158 7 O pz 102 -0.581396 4 C px 11 0.521917 1 C px Vector 106 Occ=0.000000D+00 E= 5.872874D-01 MO Center= 3.6D-01, 1.8D-02, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.412248 2 C s 159 -20.444720 6 C s 73 9.749187 3 C px 103 -9.673232 4 C py 131 -9.611732 5 C px 68 9.144432 3 C s 126 -9.167190 5 C s 130 9.037180 5 C s 72 -8.981359 3 C s 39 -8.839860 2 C s Vector 107 Occ=0.000000D+00 E= 6.051568D-01 MO Center= -1.0D+00, -5.2D-02, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.203747 3 C pz 75 1.206366 3 C pz 129 1.203473 5 C pz 133 -1.205086 5 C pz 42 1.191667 2 C pz 158 -1.194396 6 C pz 46 -1.164972 2 C pz 162 1.164915 6 C pz 44 -0.536530 2 C px 160 0.538125 6 C px Vector 108 Occ=0.000000D+00 E= 6.062889D-01 MO Center= -5.6D-01, -2.8D-02, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.667827 4 C s 68 -12.151274 3 C s 126 -12.142793 5 C s 10 -8.546634 1 C s 101 -6.877595 4 C s 39 6.703152 2 C s 155 6.695280 6 C s 14 -5.698376 1 C s 43 4.654043 2 C s 159 4.668762 6 C s Vector 109 Occ=0.000000D+00 E= 6.249580D-01 MO Center= -6.7D-01, -3.2D-02, 2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.375488 4 C s 14 -15.932992 1 C s 43 -12.244664 2 C s 159 -12.147245 6 C s 10 -10.716901 1 C s 73 -10.526290 3 C px 131 -9.735978 5 C px 132 -7.743132 5 C py 45 -7.573942 2 C py 102 7.540838 4 C px Vector 110 Occ=0.000000D+00 E= 6.285851D-01 MO Center= -1.7D+00, -8.7D-02, 7.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 57.323113 1 C s 101 29.849081 4 C s 72 -25.666890 3 C s 130 -25.660961 5 C s 43 -15.659077 2 C s 159 -15.736105 6 C s 10 -15.467824 1 C s 102 -14.536090 4 C px 97 -13.811453 4 C s 39 13.339130 2 C s Vector 111 Occ=0.000000D+00 E= 6.391617D-01 MO Center= -9.9D-01, -4.9D-02, 4.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.597492 4 C dyz 28 0.463932 1 C dyz 84 0.328129 3 C dxz 142 -0.301265 5 C dxz 171 0.299032 6 C dxz 55 -0.273814 2 C dxz 112 0.259932 4 C dxy 144 -0.254639 5 C dyz 57 -0.238465 2 C dyz 86 -0.225812 3 C dyz Vector 112 Occ=0.000000D+00 E= 6.438800D-01 MO Center= -1.6D+00, -7.9D-02, 6.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.489360 1 C pz 46 -2.351609 2 C pz 162 -2.349049 6 C pz 75 1.934304 3 C pz 133 1.922287 5 C pz 104 -1.651925 4 C pz 13 -1.636480 1 C pz 42 1.568147 2 C pz 158 1.570573 6 C pz 15 1.076822 1 C px Vector 113 Occ=0.000000D+00 E= 6.513137D-01 MO Center= -1.5D+00, -7.8D-02, 6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.787225 2 C s 159 -28.775103 6 C s 16 -16.947609 1 C py 160 8.359834 6 C px 44 -8.270028 2 C px 103 -7.684654 4 C py 72 7.099267 3 C s 130 -7.046643 5 C s 68 6.727007 3 C s 126 -6.706596 5 C s Vector 114 Occ=0.000000D+00 E= 6.744304D-01 MO Center= -8.1D-01, -4.1D-02, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.926071 4 C pz 104 -1.449203 4 C pz 75 1.136794 3 C pz 133 1.139855 5 C pz 191 -0.982003 7 O pz 98 0.823318 4 C px 46 -0.770295 2 C pz 17 0.760244 1 C pz 162 -0.760498 6 C pz 13 -0.746136 1 C pz Vector 115 Occ=0.000000D+00 E= 6.759443D-01 MO Center= -1.7D+00, -8.6D-02, 7.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.309503 2 C s 159 -26.242313 6 C s 39 -15.735078 2 C s 155 15.719123 6 C s 103 -13.617022 4 C py 44 12.970946 2 C px 160 -12.294614 6 C px 72 -11.946432 3 C s 130 11.984538 5 C s 73 11.505739 3 C px Vector 116 Occ=0.000000D+00 E= 6.782494D-01 MO Center= -1.1D+00, -5.5D-02, 4.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 -0.541877 5 C pz 71 0.524095 3 C pz 42 0.500759 2 C pz 158 -0.503251 6 C pz 270 -0.366853 11 H pz 290 0.367669 13 H pz 260 -0.356521 10 H pz 280 0.353043 12 H pz 144 -0.342164 5 C dyz 57 -0.340271 2 C dyz Vector 117 Occ=0.000000D+00 E= 6.824605D-01 MO Center= -1.7D+00, -8.7D-02, 7.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.375047 4 C s 14 29.300386 1 C s 43 -26.786617 2 C s 159 -26.823980 6 C s 15 20.202503 1 C px 102 -14.919761 4 C px 97 -12.844705 4 C s 74 12.331776 3 C py 132 -12.313998 5 C py 72 -12.222624 3 C s Vector 118 Occ=0.000000D+00 E= 6.926280D-01 MO Center= -9.8D-01, -4.7D-02, 4.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.034337 1 C s 97 13.566433 4 C s 10 -11.579352 1 C s 72 -8.447898 3 C s 130 -8.351672 5 C s 15 7.009984 1 C px 131 5.113617 5 C px 73 5.018385 3 C px 68 3.779172 3 C s 126 3.746330 5 C s Vector 119 Occ=0.000000D+00 E= 7.010789D-01 MO Center= -3.1D-01, -1.8D-02, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 36.855410 2 C s 159 -36.859053 6 C s 103 -23.108368 4 C py 131 -21.722362 5 C px 73 20.735038 3 C px 72 -13.683701 3 C s 130 13.698028 5 C s 44 13.091376 2 C px 160 -12.294851 6 C px 74 10.423124 3 C py Vector 120 Occ=0.000000D+00 E= 7.347628D-01 MO Center= -7.2D-01, -3.5D-02, 3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.388485 4 C s 43 -12.504523 2 C s 159 -12.504340 6 C s 97 11.054842 4 C s 188 -10.166634 7 O s 10 9.239508 1 C s 102 -6.306579 4 C px 189 6.284179 7 O px 44 -5.419808 2 C px 160 -5.129964 6 C px Vector 121 Occ=0.000000D+00 E= 7.479192D-01 MO Center= -6.2D-01, -2.9D-02, 2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 2.103712 4 C pz 191 -1.428175 7 O pz 133 0.970058 5 C pz 75 0.962103 3 C pz 71 -0.942352 3 C pz 104 -0.940286 4 C pz 129 -0.937693 5 C pz 98 0.879016 4 C px 237 -0.794106 8 Na dxz 189 -0.709671 7 O px Vector 122 Occ=0.000000D+00 E= 7.563432D-01 MO Center= -1.1D+00, -5.9D-02, 4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.495186 1 C dyz 115 -0.496109 4 C dyz 129 0.445098 5 C pz 158 -0.433994 6 C pz 42 0.431663 2 C pz 71 -0.430258 3 C pz 280 -0.394722 12 H pz 270 0.391860 11 H pz 260 -0.389793 10 H pz 290 0.388528 13 H pz Vector 123 Occ=0.000000D+00 E= 7.606428D-01 MO Center= 1.6D-01, 6.7D-03, -7.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.938009 3 C s 126 -11.966928 5 C s 130 8.948134 5 C s 72 -8.893305 3 C s 16 6.691522 1 C py 99 -6.385470 4 C py 160 -5.924697 6 C px 39 -5.519084 2 C s 155 5.519212 6 C s 44 5.449933 2 C px Vector 124 Occ=0.000000D+00 E= 7.723903D-01 MO Center= 3.6D-01, 1.9D-02, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 38.334553 1 C s 101 23.016848 4 C s 72 -16.978774 3 C s 130 -16.968840 5 C s 15 13.821541 1 C px 68 11.347770 3 C s 126 11.316670 5 C s 161 -10.550883 6 C py 45 10.465402 2 C py 43 -10.094956 2 C s Vector 125 Occ=0.000000D+00 E= 7.997676D-01 MO Center= -1.7D+00, -8.8D-02, 7.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 28.437300 3 C s 130 -28.385793 5 C s 16 -22.037707 1 C py 160 19.538898 6 C px 44 -18.671529 2 C px 73 -15.468367 3 C px 131 15.005965 5 C px 12 10.231672 1 C py 45 -9.317757 2 C py 103 8.737692 4 C py Vector 126 Occ=0.000000D+00 E= 8.036012D-01 MO Center= 2.2D-01, 1.4D-02, -9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.501376 4 C s 97 16.690749 4 C s 14 15.486279 1 C s 39 12.391243 2 C s 155 12.414522 6 C s 10 -9.554551 1 C s 43 -8.535552 2 C s 68 -8.472403 3 C s 126 -8.426633 5 C s 159 -8.462872 6 C s Vector 127 Occ=0.000000D+00 E= 8.209997D-01 MO Center= 6.1D-01, 3.1D-02, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.046128 4 C pz 100 -0.930272 4 C pz 75 -0.722906 3 C pz 133 -0.721155 5 C pz 231 -0.684729 8 Na dxz 237 0.687961 8 Na dxz 102 0.568860 4 C px 42 -0.544232 2 C pz 158 -0.546073 6 C pz 113 -0.502487 4 C dxz Vector 128 Occ=0.000000D+00 E= 8.264160D-01 MO Center= -9.7D-01, -4.8D-02, 4.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.975565 1 C s 101 13.323959 4 C s 97 9.725356 4 C s 72 -8.008643 3 C s 130 -7.951409 5 C s 102 -6.708295 4 C px 159 -5.483453 6 C s 43 -5.417107 2 C s 188 -5.370670 7 O s 45 4.780085 2 C py Vector 129 Occ=0.000000D+00 E= 8.578686D-01 MO Center= 2.2D-01, 9.2D-03, -9.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 13.259545 4 C py 43 12.018313 2 C s 159 -11.978576 6 C s 68 -8.105295 3 C s 126 8.098228 5 C s 69 -7.113883 3 C px 127 6.782993 5 C px 130 6.160082 5 C s 72 -6.082331 3 C s 131 -6.072637 5 C px Vector 130 Occ=0.000000D+00 E= 8.698591D-01 MO Center= 6.1D-02, 3.9D-03, -2.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 23.096895 1 C s 101 17.088512 4 C s 97 16.664322 4 C s 188 -12.686382 7 O s 72 -9.318727 3 C s 130 -9.269070 5 C s 43 -8.132008 2 C s 159 -8.167471 6 C s 15 5.131057 1 C px 189 5.042563 7 O px Vector 131 Occ=0.000000D+00 E= 8.705418D-01 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 1.778613 8 Na dyz 239 -0.891977 8 Na dyz 230 0.774323 8 Na dxy 14 0.725630 1 C s 101 0.535612 4 C s 97 0.531244 4 C s 188 -0.406818 7 O s 236 -0.385167 8 Na dxy 130 -0.311462 5 C s 133 -0.287601 5 C pz Vector 132 Occ=0.000000D+00 E= 8.720025D-01 MO Center= 1.4D+00, 6.9D-02, -6.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 0.926437 8 Na dxz 100 -0.698621 4 C pz 86 -0.614150 3 C dyz 144 0.600323 5 C dyz 234 -0.499026 8 Na dzz 229 0.494792 8 Na dxx 237 -0.475240 8 Na dxz 191 0.471221 7 O pz 14 0.412744 1 C s 101 0.389794 4 C s Vector 133 Occ=0.000000D+00 E= 8.920099D-01 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.263043 4 C s 14 -10.463666 1 C s 43 -6.986322 2 C s 159 -6.928735 6 C s 73 -5.893212 3 C px 131 -5.450029 5 C px 72 5.248476 3 C s 130 5.161197 5 C s 132 -3.924370 5 C py 45 -3.732394 2 C py Vector 134 Occ=0.000000D+00 E= 9.266307D-01 MO Center= 1.9D+00, 9.7D-02, -8.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.203056 3 C s 130 -15.225972 5 C s 16 -9.908141 1 C py 160 9.256337 6 C px 73 -8.760662 3 C px 44 -8.591039 2 C px 131 8.341475 5 C px 68 7.830105 3 C s 126 -7.854469 5 C s 99 -6.857347 4 C py Vector 135 Occ=0.000000D+00 E= 9.570291D-01 MO Center= -5.7D-01, -2.5D-02, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -10.630809 4 C px 97 9.784310 4 C s 14 6.836255 1 C s 68 -6.656073 3 C s 126 -6.361886 5 C s 188 6.256001 7 O s 11 4.715389 1 C px 70 4.646417 3 C py 100 4.665375 4 C pz 184 4.295928 7 O s Vector 136 Occ=0.000000D+00 E= 9.599782D-01 MO Center= -1.1D+00, -5.9D-02, 4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.887757 2 C s 159 -6.768767 6 C s 157 -6.096918 6 C py 41 -5.931440 2 C py 70 5.724627 3 C py 128 5.740884 5 C py 155 -5.334184 6 C s 39 5.263541 2 C s 126 5.165356 5 C s 68 -4.787610 3 C s Vector 137 Occ=0.000000D+00 E= 9.862604D-01 MO Center= 7.9D-01, 4.0D-02, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.530549 1 C s 101 7.483209 4 C s 39 -6.874505 2 C s 155 -6.865779 6 C s 208 -6.403423 8 Na s 98 5.714694 4 C px 188 -5.452175 7 O s 189 4.119498 7 O px 130 -3.724674 5 C s 43 -3.702083 2 C s Vector 138 Occ=0.000000D+00 E= 9.923299D-01 MO Center= -1.1D+00, -5.5D-02, 4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.464615 4 C pz 71 -1.215179 3 C pz 129 -1.216579 5 C pz 191 -0.906555 7 O pz 55 0.629326 2 C dxz 250 0.630925 9 H pz 171 0.607204 6 C dxz 26 0.594610 1 C dxz 98 0.589330 4 C px 270 0.553632 11 H pz Vector 139 Occ=0.000000D+00 E= 1.018203D+00 MO Center= -9.6D-01, -4.8D-02, 4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.317101 3 C pz 129 1.317659 5 C pz 42 1.243261 2 C pz 115 1.237707 4 C dyz 158 -1.242458 6 C pz 28 -0.887641 1 C dyz 69 -0.569039 3 C px 127 0.566432 5 C px 40 0.541384 2 C px 112 0.539788 4 C dxy Vector 140 Occ=0.000000D+00 E= 1.029561D+00 MO Center= 1.1D+00, 5.4D-02, -4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.566446 4 C s 188 -6.419313 7 O s 208 -6.291138 8 Na s 102 4.672352 4 C px 14 4.281581 1 C s 43 3.785823 2 C s 159 3.789923 6 C s 101 -3.441309 4 C s 39 2.910010 2 C s 155 2.912916 6 C s Vector 141 Occ=0.000000D+00 E= 1.042664D+00 MO Center= -2.0D+00, -1.0D-01, 8.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.231628 1 C pz 42 -1.674493 2 C pz 158 -1.674610 6 C pz 11 0.989928 1 C px 250 -0.834861 9 H pz 17 -0.734968 1 C pz 40 -0.735625 2 C px 156 -0.734390 6 C px 57 0.622008 2 C dyz 173 -0.597428 6 C dyz Vector 142 Occ=0.000000D+00 E= 1.051048D+00 MO Center= -1.3D+00, -6.9D-02, 5.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.767040 3 C s 130 -8.786168 5 C s 16 -5.989198 1 C py 160 5.086971 6 C px 73 -4.955350 3 C px 44 -4.739971 2 C px 131 4.693217 5 C px 68 3.832351 3 C s 126 -3.844125 5 C s 99 -3.640689 4 C py Vector 143 Occ=0.000000D+00 E= 1.077071D+00 MO Center= -7.3D-01, -3.9D-02, 3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.712937 4 C pz 71 -1.304824 3 C pz 129 -1.306916 5 C pz 158 0.851269 6 C pz 42 0.846321 2 C pz 113 -0.804411 4 C dxz 98 0.755940 4 C px 13 -0.688375 1 C pz 280 0.679510 12 H pz 270 0.670708 11 H pz Vector 144 Occ=0.000000D+00 E= 1.085175D+00 MO Center= -1.0D+00, -5.2D-02, 4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.095833 1 C dyz 144 1.050683 5 C dyz 86 1.039301 3 C dyz 173 1.011906 6 C dyz 57 0.997786 2 C dyz 115 0.817016 4 C dyz 270 -0.605934 11 H pz 280 0.597186 12 H pz 290 0.500267 13 H pz 260 -0.493217 10 H pz Vector 145 Occ=0.000000D+00 E= 1.115018D+00 MO Center= 2.9D-01, 1.9D-02, -1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.536942 1 C s 97 16.342592 4 C s 39 10.802921 2 C s 155 10.796627 6 C s 208 -10.064692 8 Na s 68 -9.814559 3 C s 126 -9.794427 5 C s 101 9.361503 4 C s 10 -8.075934 1 C s 102 -8.048054 4 C px Vector 146 Occ=0.000000D+00 E= 1.131573D+00 MO Center= -3.2D-01, -1.5D-02, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.453584 4 C s 68 -22.569566 3 C s 126 -22.538984 5 C s 10 -21.052450 1 C s 39 20.366244 2 C s 155 20.371244 6 C s 98 -10.004347 4 C px 11 -9.911726 1 C px 208 -9.786633 8 Na s 70 7.827205 3 C py Vector 147 Occ=0.000000D+00 E= 1.148327D+00 MO Center= -1.7D+00, -8.6D-02, 7.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.330742 3 C s 126 -5.151506 5 C s 12 3.961137 1 C py 43 -3.143173 2 C s 159 3.155801 6 C s 127 3.066113 5 C px 69 -2.931711 3 C px 151 2.731130 6 C s 35 -2.713240 2 C s 70 -1.839728 3 C py Vector 148 Occ=0.000000D+00 E= 1.154515D+00 MO Center= -1.5D+00, -8.2D-02, 6.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 28.561757 1 C s 39 -28.465852 2 C s 155 -28.456788 6 C s 68 23.959332 3 C s 126 24.011633 5 C s 97 -18.215871 4 C s 11 12.580438 1 C px 157 -12.436425 6 C py 41 12.014382 2 C py 98 8.392911 4 C px Vector 149 Occ=0.000000D+00 E= 1.185715D+00 MO Center= 1.4D+00, 7.2D-02, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -27.197450 4 C s 68 25.121692 3 C s 126 25.137804 5 C s 39 -23.785950 2 C s 155 -23.762432 6 C s 10 22.766447 1 C s 208 -13.607176 8 Na s 98 11.257034 4 C px 70 -10.585113 3 C py 128 10.178394 5 C py Vector 150 Occ=0.000000D+00 E= 1.196938D+00 MO Center= -8.4D-01, -4.2D-02, 3.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -10.348100 6 C s 39 10.290947 2 C s 43 -7.953052 2 C s 159 7.914035 6 C s 68 6.591759 3 C s 126 -6.547893 5 C s 16 6.399912 1 C py 72 -5.328134 3 C s 130 5.316899 5 C s 12 -4.515063 1 C py Vector 151 Occ=0.000000D+00 E= 1.230234D+00 MO Center= 1.6D+00, 8.3D-02, -7.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 2.056094 7 O pz 191 -1.920297 7 O pz 104 1.503779 4 C pz 185 0.903674 7 O px 189 -0.846942 7 O px 183 -0.735542 7 O pz 102 0.707407 4 C px 231 0.633492 8 Na dxz 221 0.583815 8 Na pz 75 -0.569548 3 C pz Vector 152 Occ=0.000000D+00 E= 1.243471D+00 MO Center= -1.7D+00, -8.7D-02, 7.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.183125 1 C s 101 12.260562 4 C s 97 -12.123534 4 C s 14 -9.644055 1 C s 43 -6.538196 2 C s 159 -6.543296 6 C s 68 -5.570410 3 C s 126 -5.552884 5 C s 156 4.942264 6 C px 41 4.530904 2 C py Vector 153 Occ=0.000000D+00 E= 1.250004D+00 MO Center= -8.5D-01, -4.4D-02, 3.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 1.597675 4 C dyz 28 1.473570 1 C dyz 84 -0.848893 3 C dxz 142 0.817555 5 C dxz 112 0.699073 4 C dxy 25 0.639029 1 C dxy 158 0.512610 6 C pz 42 -0.504271 2 C pz 55 0.504680 2 C dxz 171 -0.486008 6 C dxz Vector 154 Occ=0.000000D+00 E= 1.260070D+00 MO Center= -9.7D-01, -4.8D-02, 4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.179506 2 C dyz 84 1.134892 3 C dxz 142 1.111598 5 C dxz 171 1.108254 6 C dxz 173 -1.079422 6 C dyz 55 0.984408 2 C dxz 71 -0.659183 3 C pz 129 -0.661644 5 C pz 82 0.612074 3 C dxx 87 -0.611375 3 C dzz Vector 155 Occ=0.000000D+00 E= 1.283625D+00 MO Center= -9.9D-01, -5.2D-02, 4.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.777864 6 C s 43 8.704778 2 C s 155 7.918937 6 C s 39 -7.742558 2 C s 12 6.688982 1 C py 16 -5.231703 1 C py 41 3.933546 2 C py 156 -3.824787 6 C px 126 -3.789026 5 C s 157 3.619075 6 C py Vector 156 Occ=0.000000D+00 E= 1.289192D+00 MO Center= 7.7D-01, 4.8D-02, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.212954 2 C s 159 -5.007022 6 C s 126 3.608016 5 C s 39 -3.197688 2 C s 68 -3.049513 3 C s 99 3.039537 4 C py 155 2.609113 6 C s 103 -2.500478 4 C py 186 -2.476738 7 O py 190 2.084563 7 O py Vector 157 Occ=0.000000D+00 E= 1.306541D+00 MO Center= -1.4D-01, -7.4D-03, 6.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -15.251192 6 C s 39 -15.154745 2 C s 10 14.893246 1 C s 68 11.242322 3 C s 126 11.145572 5 C s 98 10.279200 4 C px 184 -10.171471 7 O s 101 -10.038259 4 C s 159 5.992119 6 C s 43 5.889297 2 C s Vector 158 Occ=0.000000D+00 E= 1.330237D+00 MO Center= -1.1D+00, -5.6D-02, 4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 -1.519706 5 C dyz 86 1.508853 3 C dyz 26 1.356869 1 C dxz 113 -1.150618 4 C dxz 100 1.023163 4 C pz 250 0.849293 9 H pz 29 -0.748316 1 C dzz 24 0.719385 1 C dxx 141 -0.676730 5 C dxy 83 0.637224 3 C dxy Vector 159 Occ=0.000000D+00 E= 1.330785D+00 MO Center= -1.6D+00, -8.8D-02, 7.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.669517 2 C s 155 -7.557414 6 C s 68 -3.899697 3 C s 126 3.837069 5 C s 43 -3.659040 2 C s 159 3.612860 6 C s 132 2.269037 5 C py 74 2.201329 3 C py 69 2.101966 3 C px 127 -2.050639 5 C px Vector 160 Occ=0.000000D+00 E= 1.354508D+00 MO Center= -1.5D+00, -7.6D-02, 6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -15.838311 4 C s 97 14.881891 4 C s 10 -7.643174 1 C s 98 -7.242187 4 C px 43 6.536400 2 C s 159 6.519804 6 C s 128 -5.483693 5 C py 70 5.156772 3 C py 68 -4.348663 3 C s 126 -4.350058 5 C s Vector 161 Occ=0.000000D+00 E= 1.360882D+00 MO Center= -4.8D-02, -2.9D-03, 2.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 20.603161 3 C s 126 20.632780 5 C s 98 16.085476 4 C px 97 -13.033780 4 C s 184 -12.656878 7 O s 70 -9.017524 3 C py 128 8.768741 5 C py 100 -7.051535 4 C pz 188 -5.277029 7 O s 39 -5.172259 2 C s Vector 162 Occ=0.000000D+00 E= 1.370440D+00 MO Center= -1.1D+00, -6.0D-02, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.791915 4 C s 68 -6.760713 3 C s 126 -6.781421 5 C s 10 6.154060 1 C s 102 -4.445665 4 C px 11 3.655978 1 C px 39 -3.452037 2 C s 155 -3.367775 6 C s 128 -2.791408 5 C py 70 2.777439 3 C py Vector 163 Occ=0.000000D+00 E= 1.375173D+00 MO Center= -1.5D+00, -7.3D-02, 6.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.612419 2 C s 155 -13.654279 6 C s 12 -6.975170 1 C py 43 -6.178111 2 C s 159 6.195608 6 C s 41 -4.723676 2 C py 157 -4.654161 6 C py 16 4.324680 1 C py 74 3.919519 3 C py 132 3.828259 5 C py Vector 164 Occ=0.000000D+00 E= 1.385708D+00 MO Center= -1.0D+00, -5.2D-02, 4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 1.730906 6 C dyz 57 1.686275 2 C dyz 86 -1.589000 3 C dyz 144 -1.523276 5 C dyz 142 0.791722 5 C dxz 28 0.780921 1 C dyz 170 0.782046 6 C dxy 54 0.721221 2 C dxy 83 -0.723574 3 C dxy 270 0.697826 11 H pz Vector 165 Occ=0.000000D+00 E= 1.386283D+00 MO Center= -1.3D+00, -6.8D-02, 5.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 18.102295 3 C s 130 -18.098023 5 C s 68 -15.265207 3 C s 126 15.167812 5 C s 16 -14.979895 1 C py 160 12.315996 6 C px 156 -11.825797 6 C px 40 11.494386 2 C px 44 -11.462082 2 C px 12 11.242421 1 C py Vector 166 Occ=0.000000D+00 E= 1.418047D+00 MO Center= -1.3D+00, -6.2D-02, 5.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.289156 3 C s 126 -11.317318 5 C s 16 -5.994084 1 C py 43 5.601609 2 C s 159 -5.563970 6 C s 44 -4.386597 2 C px 160 4.188754 6 C px 253 -3.432577 10 H s 283 3.421089 13 H s 72 2.603739 3 C s Vector 167 Occ=0.000000D+00 E= 1.426027D+00 MO Center= -1.5D+00, -7.7D-02, 6.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 27.376488 1 C s 39 -16.887513 2 C s 155 -16.871361 6 C s 101 -11.554262 4 C s 14 -8.919852 1 C s 68 7.542603 3 C s 126 7.550065 5 C s 159 6.760469 6 C s 43 6.718087 2 C s 11 6.546120 1 C px Vector 168 Occ=0.000000D+00 E= 1.448381D+00 MO Center= -1.5D+00, -7.7D-02, 6.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -12.319333 4 C s 39 11.997105 2 C s 155 11.986255 6 C s 14 9.865542 1 C s 68 -9.880712 3 C s 126 -9.805078 5 C s 43 5.697518 2 C s 159 5.666628 6 C s 188 5.291469 7 O s 73 5.100085 3 C px Vector 169 Occ=0.000000D+00 E= 1.469977D+00 MO Center= -1.9D-01, -1.1D-02, 8.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 19.484780 4 C py 72 -14.071987 3 C s 130 14.096229 5 C s 43 11.145643 2 C s 159 -11.166144 6 C s 128 10.226561 5 C py 69 -10.125274 3 C px 12 -9.924054 1 C py 73 9.785996 3 C px 131 -9.724481 5 C px Vector 170 Occ=0.000000D+00 E= 1.496788D+00 MO Center= -7.3D-01, -3.7D-02, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.439198 1 C dyz 171 -1.720552 6 C dxz 55 1.634831 2 C dxz 84 1.286550 3 C dxz 142 -1.244792 5 C dxz 25 1.062702 1 C dxy 169 -0.925680 6 C dxx 58 -0.915594 2 C dzz 174 0.906981 6 C dzz 115 -0.892878 4 C dyz Vector 171 Occ=0.000000D+00 E= 1.508985D+00 MO Center= -5.5D-01, -2.8D-02, 2.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.683498 4 C s 68 -23.516338 3 C s 126 -23.510284 5 C s 14 -18.346963 1 C s 101 -13.864326 4 C s 39 12.599459 2 C s 155 12.599915 6 C s 10 -10.907079 1 C s 72 8.798003 3 C s 130 8.816945 5 C s Vector 172 Occ=0.000000D+00 E= 1.541593D+00 MO Center= -1.2D+00, -6.1D-02, 5.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 21.097351 4 C s 14 -13.776935 1 C s 10 9.441919 1 C s 101 -8.932255 4 C s 72 7.316447 3 C s 130 7.317784 5 C s 188 -7.239072 7 O s 15 -6.437093 1 C px 208 -5.187734 8 Na s 189 4.798027 7 O px Vector 173 Occ=0.000000D+00 E= 1.564930D+00 MO Center= -1.4D+00, -6.8D-02, 6.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 2.168193 6 C dyz 57 -2.093884 2 C dyz 26 -1.918830 1 C dxz 86 1.641613 3 C dyz 144 -1.583779 5 C dyz 46 -1.245129 2 C pz 17 1.237195 1 C pz 162 -1.236184 6 C pz 133 1.219394 5 C pz 75 1.207077 3 C pz Vector 174 Occ=0.000000D+00 E= 1.571896D+00 MO Center= -9.7D-01, -3.7D-02, 4.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.282404 2 C s 159 -27.058611 6 C s 103 -16.667188 4 C py 131 -15.098934 5 C px 73 14.694885 3 C px 130 11.739185 5 C s 72 -11.578182 3 C s 44 11.308216 2 C px 160 -10.731641 6 C px 68 10.614592 3 C s Vector 175 Occ=0.000000D+00 E= 1.576459D+00 MO Center= -1.2D+00, -7.2D-02, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 30.362944 4 C s 101 28.104037 4 C s 14 26.077473 1 C s 155 23.319529 6 C s 39 23.161275 2 C s 10 -18.196265 1 C s 126 -16.350010 5 C s 68 -16.168166 3 C s 159 -13.239692 6 C s 43 -12.759957 2 C s Vector 176 Occ=0.000000D+00 E= 1.697134D+00 MO Center= -3.1D-01, -1.7D-02, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.474398 1 C s 101 13.181265 4 C s 43 -6.779493 2 C s 159 -6.807591 6 C s 15 6.646818 1 C px 72 -6.216277 3 C s 130 -6.193032 5 C s 184 -4.796421 7 O s 68 4.529721 3 C s 126 4.531655 5 C s Vector 177 Occ=0.000000D+00 E= 1.723908D+00 MO Center= -2.5D-01, -2.3D-02, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.185225 4 C s 159 -4.991351 6 C s 43 -4.930770 2 C s 98 -4.298060 4 C px 126 -4.069223 5 C s 68 -4.012578 3 C s 74 3.690995 3 C py 132 -3.648362 5 C py 10 -3.494472 1 C s 15 3.480177 1 C px Vector 178 Occ=0.000000D+00 E= 1.726269D+00 MO Center= -2.2D-01, -1.7D-03, 9.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.201664 1 C py 44 2.757993 2 C px 160 -2.746846 6 C px 43 -2.685256 2 C s 159 2.540002 6 C s 155 2.426297 6 C s 39 -2.303611 2 C s 130 2.142212 5 C s 72 -2.123485 3 C s 272 -2.114678 12 H s Vector 179 Occ=0.000000D+00 E= 1.798618D+00 MO Center= 1.2D+00, 4.5D-02, -5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.315258 5 C s 68 12.212752 3 C s 98 11.657259 4 C px 184 -10.737800 7 O s 185 8.312187 7 O px 208 -8.014844 8 Na s 14 7.595950 1 C s 39 -6.560292 2 C s 155 -6.574072 6 C s 188 -6.033873 7 O s Vector 180 Occ=0.000000D+00 E= 1.800581D+00 MO Center= -8.9D-01, -2.5D-02, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.002762 2 C s 159 -4.996771 6 C s 99 -2.708545 4 C py 12 2.634344 1 C py 25 -2.453455 1 C dxy 41 2.409912 2 C py 68 2.314764 3 C s 157 2.229176 6 C py 127 -2.167005 5 C px 69 2.111363 3 C px Vector 181 Occ=0.000000D+00 E= 1.802597D+00 MO Center= 4.1D-01, 2.0D-02, -1.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.630230 4 C dyz 28 -1.370109 1 C dyz 202 -1.363918 7 O dyz 84 -1.316827 3 C dxz 144 1.227316 5 C dyz 142 1.202067 5 C dxz 86 1.094425 3 C dyz 112 1.095780 4 C dxy 171 0.960257 6 C dxz 57 -0.915441 2 C dyz Vector 182 Occ=0.000000D+00 E= 1.917410D+00 MO Center= -1.3D+00, -6.5D-02, 5.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -3.925243 3 C s 130 3.931384 5 C s 156 -3.922097 6 C px 40 3.809828 2 C px 16 3.562801 1 C py 170 3.580169 6 C dxy 12 3.430655 1 C py 25 -3.219513 1 C dxy 68 -3.110557 3 C s 54 3.064391 2 C dxy Vector 183 Occ=0.000000D+00 E= 2.000604D+00 MO Center= -1.9D+00, -9.3D-02, 8.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -4.689101 6 C s 39 4.656144 2 C s 25 3.865272 1 C dxy 43 3.402090 2 C s 159 -3.383569 6 C s 83 3.038009 3 C dxy 54 3.008493 2 C dxy 141 2.908265 5 C dxy 68 -2.849275 3 C s 126 2.798388 5 C s Vector 184 Occ=0.000000D+00 E= 2.005742D+00 MO Center= -1.9D+00, -9.6D-02, 8.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.542645 1 C s 27 4.617183 1 C dyy 39 -4.256142 2 C s 155 -4.171806 6 C s 41 3.262768 2 C py 157 -3.157173 6 C py 14 2.629902 1 C s 169 -2.601781 6 C dxx 11 2.518874 1 C px 53 -2.502270 2 C dxx Vector 185 Occ=0.000000D+00 E= 2.034734D+00 MO Center= -8.0D-01, -4.5D-02, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -10.941204 3 C s 126 -10.952178 5 C s 39 10.438444 2 C s 155 10.453992 6 C s 10 -8.072022 1 C s 98 -7.754225 4 C px 101 -5.094901 4 C s 54 5.055977 2 C dxy 184 5.008566 7 O s 170 -4.839483 6 C dxy Vector 186 Occ=0.000000D+00 E= 2.086795D+00 MO Center= 8.9D-01, 4.5D-02, -3.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 1.880460 4 C dxz 200 1.461898 7 O dxz 86 -1.078604 3 C dyz 144 1.042972 5 C dyz 111 1.023074 4 C dxx 116 -1.019872 4 C dzz 187 -0.939277 7 O pz 198 0.790200 7 O dxx 203 -0.794007 7 O dzz 83 -0.483644 3 C dxy Vector 187 Occ=0.000000D+00 E= 2.188915D+00 MO Center= -3.6D-01, -1.9D-02, 1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -7.608822 4 C dyy 10 7.505101 1 C s 64 6.506517 3 C s 122 6.509398 5 C s 39 -6.357886 2 C s 93 -6.372006 4 C s 155 -6.359871 6 C s 184 6.227393 7 O s 82 5.435905 3 C dxx 140 5.311782 5 C dxx Vector 188 Occ=0.000000D+00 E= 2.268860D+00 MO Center= -1.2D+00, -6.3D-02, 5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -11.540030 9 H s 24 11.290974 1 C dxx 6 9.181231 1 C s 172 -8.035526 6 C dyy 26 -7.607554 1 C dxz 56 -7.559612 2 C dyy 252 7.563650 10 H s 282 7.580362 13 H s 10 -7.044256 1 C s 35 -7.047799 2 C s Vector 189 Occ=0.000000D+00 E= 2.307697D+00 MO Center= -9.2D-01, -4.5D-02, 4.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.487671 10 H s 282 -6.463774 13 H s 262 -6.302736 11 H s 272 6.293094 12 H s 172 5.499691 6 C dyy 54 5.195323 2 C dxy 56 -5.029384 2 C dyy 141 5.034776 5 C dxy 85 4.835891 3 C dyy 35 -4.806417 2 C s Vector 190 Occ=0.000000D+00 E= 2.412889D+00 MO Center= -5.0D-01, -2.5D-02, 2.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -15.103548 2 C s 155 -15.103062 6 C s 10 14.723874 1 C s 68 13.611701 3 C s 126 13.609010 5 C s 242 12.347184 9 H s 54 -11.955614 2 C dxy 252 -11.967008 10 H s 282 -11.965882 13 H s 24 -11.426227 1 C dxx Vector 191 Occ=0.000000D+00 E= 2.580999D+00 MO Center= 7.0D-01, 3.5D-02, -3.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 5.783740 4 C dxy 72 4.784784 3 C s 130 -4.785760 5 C s 68 -4.163040 3 C s 126 4.167065 5 C s 85 3.918214 3 C dyy 262 -3.871048 11 H s 272 3.870704 12 H s 64 3.695725 3 C s 122 -3.696888 5 C s Vector 192 Occ=0.000000D+00 E= 2.619492D+00 MO Center= 5.1D-01, 2.5D-02, -2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.096514 7 O s 68 -9.114253 3 C s 126 -9.120081 5 C s 111 -8.458190 4 C dxx 98 -8.177501 4 C px 185 -7.159281 7 O px 113 6.606086 4 C dxz 141 -6.497515 5 C dxy 262 -6.111375 11 H s 272 -6.117448 12 H s Vector 193 Occ=0.000000D+00 E= 2.638314D+00 MO Center= -1.2D+00, -5.8D-02, 5.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.561497 2 C pz 154 0.560955 6 C pz 9 0.542341 1 C pz 96 0.519387 4 C pz 34 -0.511887 2 C pz 150 -0.511655 6 C pz 5 -0.497720 1 C pz 67 0.498653 3 C pz 125 0.498607 5 C pz 63 -0.455090 3 C pz Vector 194 Occ=0.000000D+00 E= 2.804155D+00 MO Center= -1.6D+00, -8.0D-02, 7.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.060306 2 C pz 154 -1.059876 6 C pz 34 -0.788616 2 C pz 150 0.788523 6 C pz 28 -0.643742 1 C dyz 36 0.463204 2 C px 152 -0.463834 6 C px 115 -0.410760 4 C dyz 67 0.378091 3 C pz 125 -0.379248 5 C pz Vector 195 Occ=0.000000D+00 E= 2.821604D+00 MO Center= -1.7D+00, -8.8D-02, 7.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.298572 1 C pz 5 -0.957659 1 C pz 67 -0.675864 3 C pz 125 -0.675988 5 C pz 7 0.568933 1 C px 63 0.498079 3 C pz 121 0.498172 5 C pz 3 -0.418857 1 C px 171 0.375900 6 C dxz 57 0.367586 2 C dyz Vector 196 Occ=0.000000D+00 E= 2.837240D+00 MO Center= -6.0D-01, -3.0D-02, 2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.071136 3 C pz 125 -1.070559 5 C pz 63 -0.785746 3 C pz 121 0.785318 5 C pz 115 -0.624686 4 C dyz 65 0.468388 3 C px 123 -0.468265 5 C px 38 -0.412106 2 C pz 154 0.411926 6 C pz 61 -0.343561 3 C px Vector 197 Occ=0.000000D+00 E= 2.843251D+00 MO Center= -1.9D+00, -9.4D-02, 8.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.713390 1 C s 184 -7.158435 7 O s 98 6.178872 4 C px 68 5.251426 3 C s 126 5.256129 5 C s 242 4.477267 9 H s 185 3.638324 7 O px 111 3.164657 4 C dxx 188 -2.833813 7 O s 100 -2.709468 4 C pz Vector 198 Occ=0.000000D+00 E= 2.870954D+00 MO Center= -5.3D-01, -2.7D-02, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.335012 4 C pz 92 -0.917529 4 C pz 100 -0.623994 4 C pz 38 -0.618886 2 C pz 154 -0.619641 6 C pz 94 0.583903 4 C px 34 0.442387 2 C pz 150 0.442959 6 C pz 90 -0.401213 4 C px 84 -0.382689 3 C dxz Vector 199 Occ=0.000000D+00 E= 2.924536D+00 MO Center= -1.0D+00, -5.2D-02, 4.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.655903 2 C s 159 -3.653626 6 C s 262 3.360638 11 H s 272 -3.359461 12 H s 252 3.014642 10 H s 282 -3.018222 13 H s 157 -1.487042 6 C py 70 -1.468039 3 C py 127 1.468862 5 C px 16 -1.384238 1 C py Vector 200 Occ=0.000000D+00 E= 3.018938D+00 MO Center= -9.5D-01, -4.6D-02, 4.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.279575 4 C dxy 252 1.087054 10 H s 282 -1.083155 13 H s 43 0.777048 2 C s 159 -0.769469 6 C s 172 0.742201 6 C dyy 190 0.742023 7 O py 83 0.734412 3 C dxy 56 -0.724619 2 C dyy 141 0.687100 5 C dxy Vector 201 Occ=0.000000D+00 E= 3.031562D+00 MO Center= -1.2D+00, -6.2D-02, 5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.284166 3 C s 126 6.288839 5 C s 97 -5.344420 4 C s 98 5.348049 4 C px 262 4.152569 11 H s 272 4.150734 12 H s 11 -3.769499 1 C px 242 -3.735872 9 H s 70 -3.484647 3 C py 128 3.299465 5 C py Vector 202 Occ=0.000000D+00 E= 3.069799D+00 MO Center= -1.1D+00, -5.6D-02, 4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.746459 1 C dyz 109 0.683437 4 C dyz 165 0.513514 6 C dxz 78 0.500071 3 C dxz 49 -0.475893 2 C dxz 136 -0.464894 5 C dxz 115 -0.422852 4 C dyz 51 -0.376957 2 C dyz 138 -0.345268 5 C dyz 167 -0.330578 6 C dyz Vector 203 Occ=0.000000D+00 E= 3.078301D+00 MO Center= -1.3D+00, -6.4D-02, 5.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -5.791327 3 C s 126 5.787956 5 C s 39 5.461803 2 C s 155 -5.456569 6 C s 157 -3.933553 6 C py 70 3.806697 3 C py 41 -3.740162 2 C py 128 3.628298 5 C py 252 3.584499 10 H s 282 -3.583963 13 H s Vector 204 Occ=0.000000D+00 E= 3.104896D+00 MO Center= -1.1D+00, -5.5D-02, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.680309 7 O pz 96 0.621418 4 C pz 167 -0.603769 6 C dyz 51 0.576355 2 C dyz 20 -0.507416 1 C dxz 100 -0.477420 4 C pz 104 -0.413757 4 C pz 80 0.389932 3 C dyz 92 -0.386885 4 C pz 142 -0.368609 5 C dxz Vector 205 Occ=0.000000D+00 E= 3.144797D+00 MO Center= -1.1D+00, -5.7D-02, 5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.829011 1 C pz 96 -0.798375 4 C pz 38 -0.769983 2 C pz 154 -0.770156 6 C pz 67 0.751617 3 C pz 125 0.751490 5 C pz 173 -0.722901 6 C dyz 57 0.699186 2 C dyz 86 -0.612310 3 C dyz 144 0.592797 5 C dyz Vector 206 Occ=0.000000D+00 E= 3.163696D+00 MO Center= -6.7D-01, -3.4D-02, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.863037 7 O s 188 -2.097177 7 O s 203 -1.568004 7 O dzz 201 -1.453992 7 O dyy 242 1.433251 9 H s 14 1.342728 1 C s 198 -1.257924 7 O dxx 155 -1.180791 6 C s 39 -1.174845 2 C s 180 -1.136970 7 O s Vector 207 Occ=0.000000D+00 E= 3.249201D+00 MO Center= -6.3D-01, -3.1D-02, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.002221 4 C s 184 6.717300 7 O s 39 4.214953 2 C s 155 4.209292 6 C s 98 -3.982396 4 C px 68 -3.820928 3 C s 126 -3.828944 5 C s 101 2.589995 4 C s 188 -2.296011 7 O s 70 2.229065 3 C py Vector 208 Occ=0.000000D+00 E= 3.266333D+00 MO Center= -1.8D-01, -9.3D-03, 8.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.732742 7 O s 126 -6.111823 5 C s 68 -6.066565 3 C s 98 -5.833527 4 C px 97 3.051243 4 C s 70 2.630460 3 C py 10 -2.600192 1 C s 208 2.579930 8 Na s 100 2.559060 4 C pz 155 2.533566 6 C s Vector 209 Occ=0.000000D+00 E= 3.273360D+00 MO Center= -1.0D+00, -5.2D-02, 4.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.482861 3 C s 126 -2.353820 5 C s 99 -1.590799 4 C py 39 -1.200657 2 C s 155 1.140303 6 C s 112 -1.082924 4 C dxy 70 -0.972760 3 C py 128 -0.926352 5 C py 25 0.736177 1 C dxy 157 0.629077 6 C py Vector 210 Occ=0.000000D+00 E= 3.304887D+00 MO Center= -1.2D+00, -6.3D-02, 5.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 0.741499 6 C dyz 51 0.714716 2 C dyz 28 0.629478 1 C dyz 80 0.581325 3 C dyz 138 0.549331 5 C dyz 173 -0.489717 6 C dyz 57 -0.457678 2 C dyz 115 0.413592 4 C dyz 22 -0.396538 1 C dyz 55 0.386372 2 C dxz Vector 211 Occ=0.000000D+00 E= 3.319765D+00 MO Center= -1.4D+00, -6.8D-02, 6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -0.656563 1 C dxz 20 0.623124 1 C dxz 51 -0.514289 2 C dyz 167 0.479076 6 C dyz 136 0.464416 5 C dxz 171 0.455065 6 C dxz 78 0.436593 3 C dxz 107 0.434545 4 C dxz 55 0.423309 2 C dxz 165 -0.417775 6 C dxz Vector 212 Occ=0.000000D+00 E= 3.360209D+00 MO Center= -8.6D-01, -4.5D-02, 3.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.054588 4 C dyz 22 -0.892001 1 C dyz 115 -0.830753 4 C dyz 86 0.630578 3 C dyz 138 -0.624196 5 C dyz 144 0.622002 5 C dyz 80 -0.606203 3 C dyz 57 -0.505592 2 C dyz 173 -0.502785 6 C dyz 28 0.481717 1 C dyz Vector 213 Occ=0.000000D+00 E= 3.375551D+00 MO Center= -9.5D-01, -4.9D-02, 4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.705611 4 C s 39 -5.583971 2 C s 155 -5.554147 6 C s 68 5.467166 3 C s 126 5.493010 5 C s 184 -4.308063 7 O s 242 3.535419 9 H s 208 -2.735065 8 Na s 101 -2.617034 4 C s 156 -2.310580 6 C px Vector 214 Occ=0.000000D+00 E= 3.383914D+00 MO Center= -1.1D+00, -5.4D-02, 4.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -5.575427 6 C s 39 5.543974 2 C s 68 5.423014 3 C s 126 -5.383151 5 C s 99 -3.059551 4 C py 12 -2.853900 1 C py 43 -2.608229 2 C s 159 2.611221 6 C s 252 -1.970748 10 H s 282 1.967494 13 H s Vector 215 Occ=0.000000D+00 E= 3.386620D+00 MO Center= -5.7D-01, -2.8D-02, 2.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.779901 4 C pz 107 -0.727863 4 C dxz 138 0.705813 5 C dyz 80 -0.672271 3 C dyz 113 0.627973 4 C dxz 165 -0.448547 6 C dxz 49 -0.445645 2 C dxz 84 -0.423739 3 C dxz 144 -0.424174 5 C dyz 78 0.420564 3 C dxz Vector 216 Occ=0.000000D+00 E= 3.396958D+00 MO Center= -1.5D+00, -7.6D-02, 6.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.714256 2 C px 157 -1.647006 6 C py 160 -1.605137 6 C px 253 1.549207 10 H s 283 -1.550311 13 H s 41 -1.535522 2 C py 68 -1.532711 3 C s 252 1.534127 10 H s 282 -1.538501 13 H s 126 1.526128 5 C s Vector 217 Occ=0.000000D+00 E= 3.417311D+00 MO Center= -8.8D-01, -4.3D-02, 3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.812082 2 C s 159 -7.808163 6 C s 131 -5.414700 5 C px 73 5.232090 3 C px 103 -4.940449 4 C py 72 -4.786482 3 C s 130 4.787065 5 C s 44 4.073906 2 C px 70 3.953972 3 C py 160 -3.921568 6 C px Vector 218 Occ=0.000000D+00 E= 3.431080D+00 MO Center= -1.8D+00, -8.7D-02, 7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -6.010956 4 C s 98 5.822485 4 C px 184 -4.733078 7 O s 15 -4.218550 1 C px 68 4.136658 3 C s 126 4.138724 5 C s 14 -4.054727 1 C s 43 3.191047 2 C s 70 -3.186628 3 C py 159 3.193338 6 C s Vector 219 Occ=0.000000D+00 E= 3.446497D+00 MO Center= -1.0D+00, -5.2D-02, 4.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.712272 1 C s 101 4.422022 4 C s 72 -3.838675 3 C s 130 -3.829432 5 C s 97 3.072057 4 C s 10 -2.833249 1 C s 262 -2.753626 11 H s 272 -2.752604 12 H s 24 2.504584 1 C dxx 15 2.447375 1 C px Vector 220 Occ=0.000000D+00 E= 3.507590D+00 MO Center= 7.8D-01, 3.8D-02, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 208 -7.685635 8 Na s 101 7.265879 4 C s 43 -3.839616 2 C s 159 -3.853204 6 C s 10 3.245684 1 C s 14 3.175075 1 C s 97 -3.164998 4 C s 111 2.984288 4 C dxx 102 -2.536086 4 C px 252 -2.448416 10 H s Vector 221 Occ=0.000000D+00 E= 3.518791D+00 MO Center= -9.5D-01, -4.7D-02, 4.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -2.434108 2 C s 159 2.415654 6 C s 39 2.231352 2 C s 68 -2.238777 3 C s 126 2.236984 5 C s 155 -2.228674 6 C s 72 1.612620 3 C s 130 -1.615301 5 C s 64 1.197450 3 C s 103 1.199617 4 C py Vector 222 Occ=0.000000D+00 E= 3.558886D+00 MO Center= -8.4D-01, -4.3D-02, 3.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.818913 3 C dyz 115 0.811974 4 C dyz 144 0.794772 5 C dyz 109 -0.751589 4 C dyz 80 -0.682950 3 C dyz 71 -0.670831 3 C pz 129 0.670702 5 C pz 138 -0.657984 5 C dyz 173 -0.637484 6 C dyz 57 -0.590433 2 C dyz Vector 223 Occ=0.000000D+00 E= 3.560791D+00 MO Center= 1.1D+00, 5.4D-02, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 208 6.045192 8 Na s 68 5.182278 3 C s 126 5.179587 5 C s 184 -4.693657 7 O s 97 -4.225862 4 C s 98 2.712591 4 C px 111 2.603751 4 C dxx 185 2.434198 7 O px 39 -2.404178 2 C s 155 -2.397123 6 C s Vector 224 Occ=0.000000D+00 E= 3.565424D+00 MO Center= -1.2D+00, -5.8D-02, 5.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.862708 4 C dxz 107 -0.790257 4 C dxz 13 -0.772665 1 C pz 26 -0.759018 1 C dxz 57 -0.670767 2 C dyz 20 0.666452 1 C dxz 173 0.655155 6 C dyz 51 0.620917 2 C dyz 167 -0.603881 6 C dyz 111 0.527341 4 C dxx Vector 225 Occ=0.000000D+00 E= 3.572361D+00 MO Center= -1.3D+00, -7.0D-02, 5.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.135446 1 C dyz 28 -1.069607 1 C dyz 115 -0.981205 4 C dyz 109 0.882776 4 C dyz 84 0.519719 3 C dxz 142 -0.512428 5 C dxz 19 0.494592 1 C dxy 51 0.492994 2 C dyz 167 0.485998 6 C dyz 25 -0.465144 1 C dxy Vector 226 Occ=0.000000D+00 E= 3.595626D+00 MO Center= -1.0D+00, -4.9D-02, 4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.635929 3 C dxz 165 0.614383 6 C dxz 84 -0.600693 3 C dxz 171 -0.593763 6 C dxz 136 0.583704 5 C dxz 49 0.580526 2 C dxz 55 -0.558606 2 C dxz 144 -0.546367 5 C dyz 142 -0.543516 5 C dxz 138 0.502800 5 C dyz Vector 227 Occ=0.000000D+00 E= 3.603006D+00 MO Center= -1.0D+00, -5.2D-02, 4.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.078172 1 C s 39 -2.948573 2 C s 155 -2.948392 6 C s 68 2.624805 3 C s 126 2.624320 5 C s 184 -2.551946 7 O s 98 1.823237 4 C px 157 -1.781835 6 C py 41 1.752703 2 C py 252 -1.760173 10 H s Vector 228 Occ=0.000000D+00 E= 3.655784D+00 MO Center= -9.0D-01, -4.5D-02, 4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.700620 1 C s 39 -8.185786 2 C s 155 -8.189525 6 C s 114 3.771248 4 C dyy 41 3.533054 2 C py 157 -3.545886 6 C py 11 3.342312 1 C px 68 3.165839 3 C s 126 3.170066 5 C s 93 2.698131 4 C s Vector 229 Occ=0.000000D+00 E= 3.705862D+00 MO Center= -1.1D+00, -5.5D-02, 4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 -1.408489 3 C dyz 173 -1.379759 6 C dyz 144 1.350939 5 C dyz 57 1.321803 2 C dyz 113 1.271416 4 C dxz 26 1.178652 1 C dxz 100 -0.980617 4 C pz 42 -0.964786 2 C pz 129 0.968954 5 C pz 71 0.963459 3 C pz Vector 230 Occ=0.000000D+00 E= 3.706723D+00 MO Center= -1.5D+00, -7.5D-02, 6.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.438266 2 C s 159 3.444582 6 C s 39 3.296531 2 C s 155 -3.298202 6 C s 262 2.643712 11 H s 272 -2.640258 12 H s 35 2.458758 2 C s 151 -2.455160 6 C s 12 -2.341633 1 C py 252 -2.304022 10 H s Vector 231 Occ=0.000000D+00 E= 3.723389D+00 MO Center= -7.5D-01, -3.8D-02, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -10.853553 4 C s 39 -10.173535 2 C s 155 -10.167192 6 C s 10 9.962417 1 C s 68 8.748332 3 C s 126 8.732839 5 C s 101 -5.188671 4 C s 6 -4.821546 1 C s 242 4.493706 9 H s 11 4.215246 1 C px Vector 232 Occ=0.000000D+00 E= 3.727679D+00 MO Center= -7.5D-01, -3.9D-02, 3.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.175136 2 C s 159 -6.153032 6 C s 99 4.194955 4 C py 16 -3.943295 1 C py 126 3.031704 5 C s 68 -3.002711 3 C s 112 -2.849727 4 C dxy 25 2.496747 1 C dxy 95 2.149854 4 C py 160 1.970675 6 C px Vector 233 Occ=0.000000D+00 E= 3.755841D+00 MO Center= -1.1D+00, -5.7D-02, 4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -1.334972 4 C dyz 28 1.269984 1 C dyz 84 0.908539 3 C dxz 171 -0.882633 6 C dxz 142 -0.839619 5 C dxz 55 0.814069 2 C dxz 22 -0.787831 1 C dyz 109 0.748879 4 C dyz 57 0.685142 2 C dyz 144 -0.664898 5 C dyz Vector 234 Occ=0.000000D+00 E= 3.770103D+00 MO Center= -1.1D+00, -5.3D-02, 4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.612347 4 C s 10 8.536818 1 C s 68 7.477830 3 C s 126 7.480476 5 C s 39 -6.961395 2 C s 155 -6.963225 6 C s 98 5.827630 4 C px 97 -4.493436 4 C s 128 4.419161 5 C py 70 -4.390831 3 C py Vector 235 Occ=0.000000D+00 E= 3.855694D+00 MO Center= -1.1D+00, -5.3D-02, 4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.487616 4 C s 68 -17.568039 3 C s 126 -17.572453 5 C s 10 -16.088040 1 C s 39 15.787841 2 C s 155 15.785797 6 C s 54 -8.250221 2 C dxy 98 -7.420726 4 C px 170 7.438458 6 C dxy 70 7.075097 3 C py Vector 236 Occ=0.000000D+00 E= 3.905544D+00 MO Center= -1.2D+00, -5.9D-02, 5.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.054682 3 C s 130 -8.057723 5 C s 16 -6.411856 1 C py 160 5.490826 6 C px 44 -5.214654 2 C px 73 -3.912570 3 C px 131 3.739437 5 C px 25 3.267187 1 C dxy 12 2.927234 1 C py 45 -2.927864 2 C py Vector 237 Occ=0.000000D+00 E= 3.944026D+00 MO Center= -1.9D+00, -9.2D-02, 8.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.556641 10 H pz 287 0.555803 13 H pz 247 0.507230 9 H pz 260 -0.436915 10 H pz 290 -0.436175 13 H pz 267 0.379851 11 H pz 277 0.379817 12 H pz 250 -0.370997 9 H pz 167 0.339845 6 C dyz 51 -0.321573 2 C dyz Vector 238 Occ=0.000000D+00 E= 3.988110D+00 MO Center= -1.3D+00, -6.5D-02, 5.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.559372 10 H pz 287 -0.559106 13 H pz 267 0.475447 11 H pz 277 -0.476926 12 H pz 260 -0.470374 10 H pz 290 0.470153 13 H pz 167 -0.465876 6 C dyz 51 -0.452990 2 C dyz 173 0.403222 6 C dyz 57 0.392616 2 C dyz Vector 239 Occ=0.000000D+00 E= 4.006289D+00 MO Center= -1.6D+00, -8.6D-02, 7.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 0.734459 9 H pz 250 -0.665732 9 H pz 26 -0.563346 1 C dxz 20 0.525831 1 C dxz 267 -0.519756 11 H pz 277 -0.521520 12 H pz 270 0.460021 11 H pz 280 0.461913 12 H pz 86 -0.332237 3 C dyz 245 0.321108 9 H px Vector 240 Occ=0.000000D+00 E= 4.016676D+00 MO Center= -9.3D-01, -4.3D-02, 4.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.589972 3 C dyz 144 0.568461 5 C dyz 267 0.557503 11 H pz 277 -0.555043 12 H pz 173 -0.533498 6 C dyz 270 -0.533163 11 H pz 280 0.531040 12 H pz 57 -0.514567 2 C dyz 80 -0.482624 3 C dyz 257 -0.473382 10 H pz Vector 241 Occ=0.000000D+00 E= 4.040658D+00 MO Center= -1.8D+00, -9.2D-02, 8.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 0.568791 9 H pz 250 -0.551322 9 H pz 257 -0.524014 10 H pz 287 -0.524859 13 H pz 13 0.506248 1 C pz 260 0.505071 10 H pz 290 0.505805 13 H pz 42 -0.475282 2 C pz 158 -0.475564 6 C pz 267 0.429763 11 H pz Vector 242 Occ=0.000000D+00 E= 4.070119D+00 MO Center= -1.0D+00, -5.3D-02, 4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.868911 2 C s 159 -2.870340 6 C s 72 -2.656478 3 C s 130 2.655443 5 C s 131 -2.513951 5 C px 73 2.500512 3 C px 141 -1.968338 5 C dxy 160 -1.872015 6 C px 262 1.855125 11 H s 272 -1.845740 12 H s Vector 243 Occ=0.000000D+00 E= 4.091865D+00 MO Center= -1.2D+00, -6.0D-02, 5.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.012950 3 C s 126 6.010763 5 C s 39 -5.440609 2 C s 155 -5.410744 6 C s 97 -3.800369 4 C s 242 -3.752656 9 H s 101 3.605431 4 C s 24 3.036010 1 C dxx 122 -2.418074 5 C s 26 -2.405410 1 C dxz Vector 244 Occ=0.000000D+00 E= 4.101817D+00 MO Center= -1.6D+00, -8.1D-02, 6.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.876401 10 H s 282 -4.885345 13 H s 172 4.149172 6 C dyy 56 -3.836015 2 C dyy 155 -3.789244 6 C s 39 3.740174 2 C s 54 3.406758 2 C dxy 151 3.216180 6 C s 35 -3.198300 2 C s 43 -2.751989 2 C s Vector 245 Occ=0.000000D+00 E= 4.114054D+00 MO Center= -1.0D+00, -5.0D-02, 4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.281855 3 C s 126 -6.257794 5 C s 262 5.172878 11 H s 272 -5.174296 12 H s 85 -4.319603 3 C dyy 143 4.035553 5 C dyy 64 -3.440874 3 C s 122 3.436840 5 C s 39 -3.366442 2 C s 155 3.334275 6 C s Vector 246 Occ=0.000000D+00 E= 4.132811D+00 MO Center= -1.1D+00, -5.6D-02, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.922119 1 C s 39 -13.383382 2 C s 155 -13.391590 6 C s 97 -11.625679 4 C s 68 8.708407 3 C s 126 8.720603 5 C s 6 -6.307726 1 C s 242 5.660588 9 H s 24 -5.168615 1 C dxx 11 4.783469 1 C px Vector 247 Occ=0.000000D+00 E= 4.217536D+00 MO Center= -6.4D-01, -3.3D-02, 2.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.354159 1 C s 68 7.076865 3 C s 126 7.073989 5 C s 97 -6.802082 4 C s 39 -5.635045 2 C s 155 -5.627131 6 C s 64 -4.140135 3 C s 122 -4.136479 5 C s 184 -4.139016 7 O s 98 3.903807 4 C px Vector 248 Occ=0.000000D+00 E= 4.231056D+00 MO Center= -1.8D+00, -9.1D-02, 8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.254637 3 C s 126 8.263308 5 C s 39 -5.732694 2 C s 155 -5.716975 6 C s 101 -5.420532 4 C s 184 -4.043558 7 O s 98 3.632444 4 C px 97 -3.532432 4 C s 64 -3.233284 3 C s 122 -3.234494 5 C s Vector 249 Occ=0.000000D+00 E= 4.251363D+00 MO Center= -2.4D+00, -1.2D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.708761 6 C s 39 -3.680259 2 C s 12 3.627561 1 C py 72 3.612657 3 C s 130 -3.615959 5 C s 16 -2.867573 1 C py 44 -2.819449 2 C px 160 2.822315 6 C px 41 2.701942 2 C py 157 2.590371 6 C py Vector 250 Occ=0.000000D+00 E= 4.334869D+00 MO Center= -6.0D-01, -3.0D-02, 2.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.430016 1 C s 101 8.015188 4 C s 242 5.577043 9 H s 43 -4.189271 2 C s 159 -4.194203 6 C s 24 -4.002446 1 C dxx 72 -3.347462 3 C s 130 -3.344104 5 C s 26 3.316378 1 C dxz 252 -3.062216 10 H s Vector 251 Occ=0.000000D+00 E= 4.377758D+00 MO Center= -1.3D+00, -6.6D-02, 5.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 7.066630 1 C py 72 6.834319 3 C s 130 -6.835405 5 C s 99 -6.700893 4 C py 156 -6.319225 6 C px 69 6.273518 3 C px 40 6.021833 2 C px 127 -5.991487 5 C px 16 -5.464371 1 C py 160 4.434743 6 C px Vector 252 Occ=0.000000D+00 E= 4.418248D+00 MO Center= -7.7D-01, -3.9D-02, 3.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.285890 4 C s 10 7.167756 1 C s 184 -6.194300 7 O s 39 -5.851445 2 C s 155 -5.848591 6 C s 27 -4.993913 1 C dyy 113 -4.128886 4 C dxz 262 4.065862 11 H s 272 4.067327 12 H s 14 -4.033452 1 C s Vector 253 Occ=0.000000D+00 E= 4.455022D+00 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 1.175902 8 Na pz 212 -1.022558 8 Na pz 218 -0.676935 8 Na pz 213 0.516066 8 Na px 210 -0.448916 8 Na px 221 0.293774 8 Na pz 216 -0.290449 8 Na px 224 -0.215384 8 Na pz 104 -0.213787 4 C pz 100 -0.198296 4 C pz Vector 254 Occ=0.000000D+00 E= 4.476448D+00 MO Center= -8.7D-01, -4.4D-02, 3.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.117186 2 C s 159 -6.120267 6 C s 262 -6.128875 11 H s 272 6.131579 12 H s 252 5.945201 10 H s 282 -5.947326 13 H s 141 5.307013 5 C dxy 54 5.138027 2 C dxy 83 4.591262 3 C dxy 72 -4.498610 3 C s Vector 255 Occ=0.000000D+00 E= 4.502916D+00 MO Center= 3.0D+00, 1.5D-01, -1.3D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.602442 3 C s 130 -3.602304 5 C s 68 2.735692 3 C s 126 -2.748040 5 C s 16 -2.586428 1 C py 160 2.288417 6 C px 44 -2.137162 2 C px 73 -1.990971 3 C px 131 1.892648 5 C px 155 1.601081 6 C s Vector 256 Occ=0.000000D+00 E= 4.536446D+00 MO Center= -1.1D+00, -5.5D-02, 4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.806167 4 C s 68 -8.223564 3 C s 126 -8.224338 5 C s 114 -7.363617 4 C dyy 6 6.983804 1 C s 35 -6.926670 2 C s 151 -6.927199 6 C s 242 -6.534536 9 H s 39 6.347055 2 C s 64 6.340800 3 C s Vector 257 Occ=0.000000D+00 E= 4.685583D+00 MO Center= -1.1D+00, -5.5D-02, 4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.608751 3 C s 126 -2.610892 5 C s 39 2.208220 2 C s 155 -2.205482 6 C s 16 -1.955427 1 C py 252 -1.773715 10 H s 282 1.773399 13 H s 43 1.732584 2 C s 159 -1.726202 6 C s 272 1.671327 12 H s Vector 258 Occ=0.000000D+00 E= 4.710346D+00 MO Center= -2.1D+00, -1.1D-01, 9.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.258791 1 C s 10 3.082047 1 C s 262 1.773709 11 H s 272 1.767966 12 H s 102 -1.754512 4 C px 243 -1.594889 9 H s 45 1.539684 2 C py 161 -1.507405 6 C py 242 -1.513389 9 H s 39 1.479735 2 C s Vector 259 Occ=0.000000D+00 E= 4.866773D+00 MO Center= 1.5D+00, 7.3D-02, -6.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 208 4.839560 8 Na s 97 -3.617709 4 C s 14 -3.429759 1 C s 189 -2.444696 7 O px 188 -1.613671 7 O s 68 1.577290 3 C s 126 1.579508 5 C s 72 1.517564 3 C s 130 1.514465 5 C s 141 -1.402286 5 C dxy Vector 260 Occ=0.000000D+00 E= 4.898872D+00 MO Center= 1.0D+00, 5.2D-02, -4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.524124 1 C s 101 9.392922 4 C s 97 7.586161 4 C s 208 -5.694438 8 Na s 72 -4.691288 3 C s 130 -4.688996 5 C s 43 -4.084448 2 C s 159 -4.094920 6 C s 189 3.861246 7 O px 15 3.535757 1 C px Vector 261 Occ=0.000000D+00 E= 5.063084D+00 MO Center= -3.0D-01, -1.5D-02, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.047824 2 C s 159 -3.044537 6 C s 95 -2.196930 4 C py 74 1.713866 3 C py 124 -1.669415 5 C py 132 1.643048 5 C py 66 -1.624748 3 C py 112 1.554253 4 C dxy 103 -1.454249 4 C py 153 -1.173122 6 C py Vector 262 Occ=0.000000D+00 E= 5.107618D+00 MO Center= 1.4D+00, 7.1D-02, -6.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 1.471273 7 O pz 179 -1.173764 7 O pz 187 -1.042028 7 O pz 104 -0.776657 4 C pz 191 0.751292 7 O pz 181 0.643250 7 O px 177 -0.513222 7 O px 185 -0.450123 7 O px 102 -0.346897 4 C px 75 0.336483 3 C pz Vector 263 Occ=0.000000D+00 E= 5.116432D+00 MO Center= -1.8D+00, -9.1D-02, 7.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.118099 1 C s 15 2.098105 1 C px 101 1.852495 4 C s 6 -1.737173 1 C s 102 -1.716136 4 C px 7 -1.597671 1 C px 97 -1.522205 4 C s 152 -1.405650 6 C px 36 -1.362942 2 C px 123 -1.330312 5 C px Vector 264 Occ=0.000000D+00 E= 5.130084D+00 MO Center= -1.4D+00, -7.1D-02, 6.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.710740 2 C s 159 -3.712664 6 C s 103 -2.434439 4 C py 161 -2.090258 6 C py 45 -1.957861 2 C py 131 -1.958945 5 C px 73 1.819752 3 C px 262 -1.773601 11 H s 272 1.772215 12 H s 172 1.706597 6 C dyy Vector 265 Occ=0.000000D+00 E= 5.240640D+00 MO Center= -7.6D-01, -4.0D-02, 3.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.648900 1 C py 25 2.175310 1 C dxy 170 -2.127154 6 C dxy 16 -2.048432 1 C py 72 2.012434 3 C s 130 -2.010559 5 C s 54 -1.824055 2 C dxy 152 -1.663729 6 C px 37 1.576583 2 C py 36 1.506253 2 C px Vector 266 Occ=0.000000D+00 E= 5.260529D+00 MO Center= -1.7D+00, -8.3D-02, 7.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 5.180915 1 C dxx 242 -4.694907 9 H s 172 -4.377101 6 C dyy 54 4.146191 2 C dxy 252 4.021376 10 H s 282 4.018754 13 H s 56 -3.983609 2 C dyy 26 -3.769565 1 C dxz 6 3.595988 1 C s 170 -3.596468 6 C dxy Vector 267 Occ=0.000000D+00 E= 5.417595D+00 MO Center= 5.4D-01, 2.7D-02, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.741083 4 C py 112 -3.331489 4 C dxy 43 3.310184 2 C s 159 -3.305060 6 C s 72 -2.658597 3 C s 130 2.659861 5 C s 128 2.262188 5 C py 69 -2.058565 3 C px 70 2.066300 3 C py 73 2.014367 3 C px Vector 268 Occ=0.000000D+00 E= 6.192528D+00 MO Center= 1.1D+00, 5.5D-02, -4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.092739 3 C s 126 4.093484 5 C s 14 3.757236 1 C s 98 3.388839 4 C px 39 -2.391354 2 C s 155 -2.391004 6 C s 141 -2.362953 5 C dxy 83 2.158346 3 C dxy 181 -2.096518 7 O px 113 1.989357 4 C dxz Vector 269 Occ=0.000000D+00 E= 6.836502D+00 MO Center= 1.4D+00, 7.1D-02, -6.2D-01, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.795596 7 O dyz 202 -0.921033 7 O dyz 193 0.782605 7 O dxy 115 0.510662 4 C dyz 199 -0.401379 7 O dxy 112 0.222841 4 C dxy 144 0.167203 5 C dyz 86 0.154295 3 C dyz 84 -0.143688 3 C dxz 142 0.126557 5 C dxz Vector 270 Occ=0.000000D+00 E= 6.921798D+00 MO Center= 1.4D+00, 7.0D-02, -6.1D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.586866 4 C s 114 1.542877 4 C dyy 141 -1.367181 5 C dxy 39 1.248047 2 C s 155 1.247135 6 C s 83 1.179660 3 C dxy 54 1.099005 2 C dxy 170 -0.992741 6 C dxy 195 0.974908 7 O dyy 43 -0.833672 2 C s Vector 271 Occ=0.000000D+00 E= 7.074607D+00 MO Center= 1.4D+00, 7.1D-02, -6.2D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.365825 7 O dxz 200 -0.949516 7 O dxz 192 0.739146 7 O dxx 197 -0.741399 7 O dzz 113 -0.567858 4 C dxz 198 -0.514073 7 O dxx 203 0.515818 7 O dzz 187 0.340302 7 O pz 116 0.307727 4 C dzz 111 -0.299816 4 C dxx Vector 272 Occ=0.000000D+00 E= 7.293635D+00 MO Center= 1.4D+00, 7.1D-02, -6.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.535140 4 C dxy 72 2.225954 3 C s 130 -2.225737 5 C s 193 -1.875357 7 O dxy 199 1.696097 7 O dxy 73 -1.551511 3 C px 68 -1.508913 3 C s 126 1.511691 5 C s 131 1.499121 5 C px 16 -1.430734 1 C py Vector 273 Occ=0.000000D+00 E= 7.529181D+00 MO Center= 1.5D+00, 7.3D-02, -6.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.268992 7 O s 68 -4.811454 3 C s 126 -4.812659 5 C s 98 -4.262474 4 C px 97 3.752318 4 C s 111 -3.428441 4 C dxx 185 -3.149428 7 O px 93 -2.927457 4 C s 39 2.626852 2 C s 155 2.625772 6 C s Vector 274 Occ=0.000000D+00 E= 8.604159D+00 MO Center= -1.5D+00, -7.4D-02, 6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.782597 1 C s 97 3.317379 4 C s 35 3.247553 2 C s 151 3.246866 6 C s 64 2.690166 3 C s 122 2.690382 5 C s 39 2.501572 2 C s 155 2.500943 6 C s 14 2.389200 1 C s 10 2.329882 1 C s Vector 275 Occ=0.000000D+00 E= 8.717772D+00 MO Center= -1.1D+00, -5.6D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 3.569645 2 C s 151 -3.565975 6 C s 64 3.483402 3 C s 122 -3.488835 5 C s 39 2.743669 2 C s 155 -2.742181 6 C s 68 2.587858 3 C s 126 -2.589478 5 C s 50 -1.617450 2 C dyy 52 -1.616609 2 C dzz Vector 276 Occ=0.000000D+00 E= 8.753228D+00 MO Center= -7.2D-01, -3.6D-02, 3.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.071118 4 C s 93 3.498284 4 C s 6 -3.314574 1 C s 10 -3.036653 1 C s 64 2.998638 3 C s 122 2.993716 5 C s 111 -2.391115 4 C dxx 114 -2.127157 4 C dyy 105 -2.072837 4 C dxx 110 -2.068552 4 C dzz Vector 277 Occ=0.000000D+00 E= 8.956365D+00 MO Center= -9.2D-01, -4.7D-02, 4.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.261869 1 C s 97 -7.902378 4 C s 101 7.812313 4 C s 10 -5.236048 1 C s 43 -4.212120 2 C s 159 -4.201282 6 C s 72 -3.825637 3 C s 130 -3.828667 5 C s 68 3.659283 3 C s 126 3.670912 5 C s Vector 278 Occ=0.000000D+00 E= 8.965809D+00 MO Center= -1.1D+00, -5.4D-02, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.554343 2 C s 159 -7.564061 6 C s 68 5.104689 3 C s 126 -5.095218 5 C s 39 -5.050520 2 C s 155 5.053195 6 C s 103 -4.388782 4 C py 73 4.013608 3 C px 131 -4.010727 5 C px 72 -3.795062 3 C s Vector 279 Occ=0.000000D+00 E= 9.068559D+00 MO Center= -1.2D+00, -6.2D-02, 5.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -6.785655 2 C s 97 -6.804968 4 C s 155 -6.787612 6 C s 10 6.662468 1 C s 68 6.006491 3 C s 126 6.008433 5 C s 14 -4.390445 1 C s 101 -3.183607 4 C s 6 2.613098 1 C s 35 -2.451357 2 C s Vector 280 Occ=0.000000D+00 E= 1.788670D+01 MO Center= 1.4D+00, 7.2D-02, -6.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 7.531925 7 O s 184 7.207969 7 O s 192 -3.322724 7 O dxx 195 -3.317443 7 O dyy 197 -3.325034 7 O dzz 198 -2.870967 7 O dxx 201 -2.873823 7 O dyy 203 -2.853446 7 O dzz 98 -1.992160 4 C px 176 -1.993677 7 O s Vector 281 Occ=0.000000D+00 E= 3.462519D+01 MO Center= -1.3D+00, -6.4D-02, 5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.888473 4 C s 39 3.490516 2 C s 155 3.491088 6 C s 6 3.008437 1 C s 14 2.876515 1 C s 64 2.791145 3 C s 122 2.791713 5 C s 35 2.603068 2 C s 151 2.603016 6 C s 68 2.232580 3 C s Vector 282 Occ=0.000000D+00 E= 3.576238D+01 MO Center= -8.1D-01, -4.0D-02, 3.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.158663 3 C s 126 -4.155288 5 C s 64 3.860049 3 C s 122 -3.858249 5 C s 35 2.877331 2 C s 151 -2.877378 6 C s 60 -2.750704 3 C s 118 2.749135 5 C s 140 1.915472 5 C dxx 43 1.886662 2 C s Vector 283 Occ=0.000000D+00 E= 3.583042D+01 MO Center= -1.4D+00, -8.2D-02, 6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.970488 2 C s 159 -8.845362 6 C s 39 -6.666274 2 C s 155 6.614854 6 C s 126 -5.303854 5 C s 68 5.192171 3 C s 103 -5.024770 4 C py 73 4.531671 3 C px 131 -4.514539 5 C px 130 4.321320 5 C s Vector 284 Occ=0.000000D+00 E= 3.583232D+01 MO Center= -1.8D+00, -7.7D-02, 7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.498335 1 C s 101 -6.774318 4 C s 14 -6.587908 1 C s 6 4.797019 1 C s 2 -3.787423 1 C s 159 3.684164 6 C s 43 3.360885 2 C s 68 -3.170138 3 C s 72 3.046799 3 C s 126 -2.983858 5 C s Vector 285 Occ=0.000000D+00 E= 3.614918D+01 MO Center= -2.8D-01, -1.4D-02, 1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.852257 4 C s 14 -8.905806 1 C s 101 -7.463046 4 C s 72 4.076510 3 C s 130 4.073234 5 C s 43 4.021491 2 C s 89 -4.013332 4 C s 111 -4.019245 4 C dxx 159 4.025967 6 C s 93 3.847348 4 C s Vector 286 Occ=0.000000D+00 E= 3.653657D+01 MO Center= -1.0D+00, -5.2D-02, 4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.167644 4 C s 39 3.620394 2 C s 155 3.620980 6 C s 35 3.573768 2 C s 64 -3.578465 3 C s 122 -3.578758 5 C s 151 3.573047 6 C s 14 3.516547 1 C s 6 -3.352181 1 C s 68 -3.329490 3 C s Vector 287 Occ=0.000000D+00 E= 6.772885D+01 MO Center= 1.4D+00, 7.3D-02, -6.3D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.262386 7 O s 180 5.180307 7 O s 176 -4.382854 7 O s 175 2.722575 7 O s 198 -2.686051 7 O dxx 201 -2.645050 7 O dyy 203 -2.635133 7 O dzz 192 -2.388939 7 O dxx 195 -2.389430 7 O dyy 197 -2.394072 7 O dzz Vector 288 Occ=0.000000D+00 E= 9.812123D+01 MO Center= 3.2D+00, 1.6D-01, -1.4D+00, r^2= 5.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 1.702216 8 Na s 208 1.637767 8 Na s 204 -1.541062 8 Na s 206 -1.075550 8 Na s 235 -0.533829 8 Na dxx 240 -0.518318 8 Na dzz 238 -0.511973 8 Na dyy 207 0.459222 8 Na s 229 -0.420481 8 Na dxx 234 -0.397337 8 Na dzz Final MO vectors ---------------- global array: alpha evecs[1:290,1:290], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00000 -0.00001 -0.00012 0.01415 0.01353 0.56481 2 -0.00001 0.00006 0.00006 0.01144 0.01093 0.45246 3 -0.00001 0.00004 0.00005 0.00013 0.00016 -0.00035 4 -0.00000 0.00000 0.00000 0.00036 -0.00036 -0.00002 5 0.00000 -0.00002 -0.00002 -0.00007 -0.00006 0.00015 6 0.00047 -0.00118 -0.00925 -0.00084 -0.00080 0.03952 7 0.00004 -0.00026 -0.00017 -0.00048 -0.00064 0.00290 8 0.00000 -0.00001 -0.00001 -0.00177 0.00180 0.00014 9 -0.00002 0.00012 0.00007 0.00026 0.00023 -0.00127 10 -0.00017 -0.00516 0.01576 0.00180 0.00172 0.04846 11 0.00010 -0.00248 0.00239 0.00357 0.00338 -0.00325 12 0.00001 -0.00012 0.00012 -0.00007 0.00043 -0.00016 13 -0.00005 0.00109 -0.00105 -0.00156 -0.00149 0.00143 14 0.00216 -0.00309 -0.03661 0.04028 0.03848 -0.04667 15 0.00056 0.00124 -0.00925 0.01044 0.00916 -0.01797 16 0.00003 0.00006 -0.00046 -0.00729 0.00863 -0.00089 17 -0.00025 -0.00054 0.00406 -0.00437 -0.00424 0.00788 18 -0.00001 0.00003 0.00013 -0.00030 -0.00032 -0.01222 19 -0.00000 -0.00000 0.00002 -0.00029 0.00035 -0.00004 20 0.00001 -0.00000 -0.00011 0.00010 0.00011 -0.00089 21 -0.00000 0.00006 -0.00009 -0.00055 -0.00050 -0.01188 22 0.00000 -0.00000 -0.00000 0.00015 -0.00014 -0.00006 23 -0.00000 0.00002 0.00004 -0.00022 -0.00021 -0.01304 24 0.00051 -0.00076 -0.00693 -0.00216 -0.00269 -0.01595 25 0.00004 0.00001 -0.00027 -0.00587 0.00640 -0.00001 26 -0.00035 0.00062 0.00355 0.00163 0.00178 -0.00101 27 0.00014 -0.00083 -0.00416 -0.00391 -0.00313 -0.01594 28 -0.00002 0.00004 0.00019 0.00275 -0.00266 -0.00006 29 0.00019 -0.00019 -0.00365 -0.00086 -0.00080 -0.01688 30 -0.00000 0.00001 -0.00009 0.56470 -0.01331 -0.01388 31 0.00000 -0.00004 0.00004 0.45242 -0.01059 -0.01103 32 0.00000 -0.00006 0.00019 -0.00021 -0.00004 -0.00019 33 -0.00001 0.00003 -0.00008 0.00033 -0.00024 -0.00035 34 -0.00000 0.00002 -0.00008 0.00008 0.00003 0.00009 35 -0.00049 0.00186 0.00300 0.03796 0.00543 -0.00331 36 0.00000 0.00040 -0.00184 0.00183 0.00008 0.00101 37 0.00002 -0.00015 0.00092 -0.00245 0.00278 0.00155 38 -0.00000 -0.00017 0.00078 -0.00074 -0.00011 -0.00048 39 0.00067 0.00781 -0.00303 0.04871 -0.01324 0.00044 40 0.00003 0.00286 0.00004 -0.00134 -0.00489 0.00240 41 0.00014 -0.00214 0.00485 0.00293 0.00462 -0.00319 42 -0.00002 -0.00119 -0.00015 0.00051 0.00202 -0.00096 43 -0.00127 -0.00063 0.01969 -0.04774 0.01904 0.02098 44 -0.00036 -0.00105 0.00209 -0.01381 0.01386 0.00301 45 0.00052 -0.00129 -0.00641 0.01337 0.00660 -0.00591 46 0.00014 0.00049 -0.00074 0.00568 -0.00624 -0.00116 47 0.00000 -0.00001 -0.00007 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-62.612973319662 1866.455017782156 35.933457669906 686.559204679870 35.933457669906 1881.184863161745 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000 1 1 0 0 3.980580 1.990290 1.990290 0.000000 1 0 1 0 0.194342 0.097171 0.097171 0.000000 1 0 0 1 -1.750274 -0.875137 -0.875137 -0.000000 2 2 0 0 -6.126545 -404.817951 -404.817951 803.509356 2 1 1 0 1.304178 -14.682831 -14.682831 30.669839 2 1 0 1 -13.759815 169.338604 169.338604 -352.437023 2 0 2 0 -32.214736 -111.348828 -111.348828 190.482919 2 0 1 1 -0.711612 8.925463 8.925463 -18.562539 2 0 0 2 -31.482632 -93.103654 -93.103654 154.724675 Task times cpu: 2237.9s wall: 2237.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-122843.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 30 is plotted max element 0.31856015330636178 Task times cpu: 1.8s wall: 1.8s 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-122843.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 31 is plotted max element 0.12002625548135945 Task times cpu: 1.8s wall: 1.8s 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: 573 573 8.05e+05 2.10e+04 4.82e+05 0 0 1.96e+05 number of processes/call 1.00e+00 1.05e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 3.89e+09 3.17e+08 2.35e+09 0.00e+00 0.00e+00 1.57e+06 bytes remote: 2.14e+07 3.78e+06 4.34e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 24220800 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 51 current total bytes 0 0 maximum total bytes 135528 34690488 maximum total K-bytes 136 34691 maximum total M-bytes 1 35 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, 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. 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: 2241.5s wall: 2240.8s # MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME