Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=60057 datafilename=mo_orbital_nwchemarrows.out-366700-2021-4-13-22:37:3 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 117376 ######################## # # NWChemJobId: 602c0c9e9e8082f96900ca08 # # NWChem Input Generation (tnt_submit5) - The current time is Tue Feb 16 10:19:04 2021 # - adding tag homolumoresubmitjob:60057:homolumoresubmitjob osmiles:C=C/C(=C(\C=C/N(=O)=O)/O)/O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 117376 # - mformula = C6H7N1O4 # - name = /srv/arrows/Projects/Work/homolumo-60057.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = C=C/C(=C(\C=C/N(=O)=O)/O)/O # - csmiles = C=C/C(=C(\C=C/N(=O)=O)/O)/O # - InChI = InChI=1S/C6H7NO4/c1-2-5(8)6(9)3-4-7(10)11/h2-4,8-9H,1H2/b4-3-,6-5- # - InChIKey = LXDUWERPQQRTGJ-OUPQRBNQSA-N # - pubchem_cid = # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - 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 # _/ # _/ # / # O H # # # # | | # | | # | | # | | # _| _| # O _/ |_ __/ | # _ __ __/ _/ \__ _/ __/ \___ # ___/ \_ _/ __/ \_ __/ _/ \__ # \_ __/ _/ \____/ __/ # H \___/ \__/ H # | | # | | # | | | | # | | | | # | | | | # | # | # N _ H # _ __ __/ \_ # __/ _ \_ _/ __/ \_ # __/ \_ __/ _/ \__ # O \__/ __/ H # |__/ # | # | # | # | # | # # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C6H7N1O4 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:60057:homolumoresubmitjob osmiles:C=C/C(=C(\C=C/N(=O)=O)/O)/O:osmiles echo start dft-b3lyp-117376 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O 1.915196 -0.668833 1.838862 C 0.903343 -0.208909 1.008441 C -0.335687 -0.943750 1.117859 C -1.303170 -1.330263 0.265772 H -2.158922 -1.889680 0.602556 C -0.932346 2.277337 0.153215 H -1.615258 2.880900 -0.428175 H -1.163824 2.132203 1.199510 C 0.141821 1.727733 -0.405903 H 0.360658 1.901253 -1.454587 C 1.137954 0.934708 0.322254 O 2.405308 1.427566 0.327128 N -1.351167 -1.134260 -1.156811 O -0.391870 -0.636582 -1.744887 O -2.380368 -1.523422 -1.716172 H 2.069753 -1.603698 1.674919 H -0.484294 -1.331939 2.122360 H 2.398593 2.321787 -0.029672 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N 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 1.576000 1.635000 1.635000 1.635000 1.172000 1.635000 1.172000 1.172000 1.635000 1.172000 1.635000 1.576000 2.126000 1.576000 1.576000 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-117376.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 41 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-117376.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 42 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 117376 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow8 program = /home/bylaska/bin/nwchem date = Tue Apr 13 22:02:05 2021 compiled = Thu_Oct_18_14:54:37_2018 source = /home/bylaska/nwchem-releases/nwchem-new nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-117376. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-117376.db status = startup nproc = 32 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/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C6H7N1O4 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 O 8.0000 1.91512094 -0.66885707 1.83888017 2 C 6.0000 0.90326794 -0.20893307 1.00845917 3 C 6.0000 -0.33576206 -0.94377407 1.11787717 4 C 6.0000 -1.30324506 -1.33028707 0.26579017 5 H 1.0000 -2.15899706 -1.88970407 0.60257417 6 C 6.0000 -0.93242106 2.27731293 0.15323317 7 H 1.0000 -1.61533306 2.88087593 -0.42815683 8 H 1.0000 -1.16389906 2.13217893 1.19952817 9 C 6.0000 0.14174594 1.72770893 -0.40588483 10 H 1.0000 0.36058294 1.90122893 -1.45456883 11 C 6.0000 1.13787894 0.93468393 0.32227217 12 O 8.0000 2.40523294 1.42754193 0.32714617 13 N 7.0000 -1.35124206 -1.13428407 -1.15679283 14 O 8.0000 -0.39194506 -0.63660607 -1.74486883 15 O 8.0000 -2.38044306 -1.52344607 -1.71615383 16 H 1.0000 2.06967794 -1.60372207 1.67493717 17 H 1.0000 -0.48436906 -1.33196307 2.12237817 18 H 1.0000 2.39851794 2.32176293 -0.02965383 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 N 14.003070 Effective nuclear repulsion energy (a.u.) 614.0594102484 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 18 geometry O 1.91512094 -0.66885707 1.83888017 C 0.90326794 -0.20893307 1.00845917 C -0.33576206 -0.94377407 1.11787717 C -1.30324506 -1.33028707 0.26579017 H -2.15899706 -1.88970407 0.60257417 C -0.93242106 2.27731293 0.15323317 H -1.61533306 2.88087593 -0.42815683 H -1.16389906 2.13217893 1.19952817 C 0.14174594 1.72770893 -0.40588483 H 0.36058294 1.90122893 -1.45456883 C 1.13787894 0.93468393 0.32227217 O 2.40523294 1.42754193 0.32714617 N -1.35124206 -1.13428407 -1.15679283 O -0.39194506 -0.63660607 -1.74486883 O -2.38044306 -1.52344607 -1.71615383 H 2.06967794 -1.60372207 1.67493717 H -0.48436906 -1.33196307 2.12237817 H 2.39851794 2.32176293 -0.02965383 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.62187 | 1.38743 3 C | 2 C | 2.73009 | 1.44470 4 C | 3 C | 2.54340 | 1.34591 5 H | 4 C | 2.03414 | 1.07642 7 H | 6 C | 2.04289 | 1.08105 8 H | 6 C | 2.04351 | 1.08138 9 C | 6 C | 2.51306 | 1.32985 10 H | 9 C | 2.05080 | 1.08524 11 C | 2 C | 2.55900 | 1.35416 11 C | 9 C | 2.77177 | 1.46676 12 O | 11 C | 2.56969 | 1.35982 13 N | 4 C | 2.71520 | 1.43682 14 O | 13 N | 2.32503 | 1.23035 15 O | 13 N | 2.33256 | 1.23434 16 H | 1 O | 1.81722 | 0.96163 17 H | 3 C | 2.05433 | 1.08710 18 H | 12 O | 1.81943 | 0.96280 ------------------------------------------------------------------------------ number of included internuclear distances: 17 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 O | 16 H | 109.72 1 O | 2 C | 3 C | 114.30 1 O | 2 C | 11 C | 117.19 3 C | 2 C | 11 C | 128.06 2 C | 3 C | 4 C | 135.61 2 C | 3 C | 17 H | 111.64 4 C | 3 C | 17 H | 112.59 3 C | 4 C | 5 H | 121.51 3 C | 4 C | 13 N | 127.71 5 H | 4 C | 13 N | 110.74 7 H | 6 C | 8 H | 117.39 7 H | 6 C | 9 C | 120.99 8 H | 6 C | 9 C | 121.62 6 C | 9 C | 10 H | 120.20 6 C | 9 C | 11 C | 124.28 10 H | 9 C | 11 C | 115.42 2 C | 11 C | 9 C | 126.19 2 C | 11 C | 12 O | 117.76 9 C | 11 C | 12 O | 116.03 11 C | 12 O | 18 H | 109.20 4 C | 13 N | 14 O | 120.16 4 C | 13 N | 15 O | 115.69 14 O | 13 N | 15 O | 124.13 ------------------------------------------------------------------------------ number of included internuclear angles: 23 ============================================================================== warning:::::::::::::: from_nwchemrc NWCHEM_BASIS_LIBRARY set to: but file does not exist ! using compiled in library 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 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 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 N 6-311++G(2d,2p) 11 29 5s4p2d 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=C6H7N1O4 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 N 6-311++G(2d,2p) 11 29 5s4p2d 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 8.000 1.576 2 6.000 1.635 3 6.000 1.635 4 6.000 1.635 5 1.000 1.172 6 6.000 1.635 7 1.000 1.172 8 1.000 1.172 9 6.000 1.635 10 1.000 1.172 11 6.000 1.635 12 8.000 1.576 13 7.000 2.126 14 8.000 1.576 15 8.000 1.576 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 3.61905381 -1.26395659 3.47497965 1.576 2 1.70692890 -0.39482626 1.90571150 1.635 3 -0.63449829 -1.78347439 2.11248154 1.635 4 -2.46277606 -2.51387805 0.50227059 1.635 5 -4.07991286 -3.57102290 1.13870007 1.172 6 -1.76202031 4.30349742 0.28956871 1.635 7 -3.05253687 5.44406611 -0.80909909 1.172 8 -2.19945030 4.02923393 2.26677956 1.172 9 0.26786098 3.26489646 -0.76701111 1.635 10 0.68140295 3.59280171 -2.74873652 1.172 11 2.15027940 1.76629651 0.60900610 1.635 12 4.54523119 2.69766308 0.61821662 1.576 13 -2.55347724 -2.14348609 -2.18602147 2.126 14 -0.74066877 -1.20301104 -3.29732397 1.576 15 -4.49838512 -2.87889564 -3.24306049 1.576 16 3.91112419 -3.03059528 3.16517230 1.172 17 -0.91532480 -2.51704524 4.01071319 1.172 18 4.53254168 4.38749574 -0.05603761 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 69, 0 ) 0 2 ( 28, 0 ) 0 3 ( 39, 0 ) 0 4 ( 29, 0 ) 0 5 ( 60, 0 ) 0 6 ( 63, 0 ) 0 7 ( 66, 0 ) 0 8 ( 70, 0 ) 0 9 ( 35, 0 ) 0 10 ( 71, 0 ) 0 11 ( 30, 0 ) 0 12 ( 67, 0 ) 0 13 ( 64, 0 ) 0 14 ( 58, 0 ) 0 15 ( 64, 0 ) 0 16 ( 65, 0 ) 0 17 ( 69, 0 ) 0 18 ( 60, 0 ) 0 number of -cosmo- surface points = 1007 molecular surface = 175.234 angstrom**2 molecular volume = 89.842 angstrom**3 G(cav/disp) = 1.736 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 18 No. of electrons : 82 Alpha electrons : 41 Beta electrons : 41 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: 389 number of shells: 163 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. --- ---------- --------- --------- --------- O 0.60 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 17.0 434 N 0.65 49 16.0 434 Grid pruning is: on Number of quadrature shells: 854 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 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.34675E-06 Largest S eigenvalue : 8.03810E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 4.35D-06 5.78D-06 8.04D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -582.93254528 Non-variational initial energy ------------------------------ Total energy = -588.892550 1-e energy = -2014.316781 2-e energy = 811.364821 HOMO = -0.222409 LUMO = -0.102201 Time after variat. SCF: 32.0 Time prior to 1st pass: 32.0 Grid integrated density: 81.997468668563 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62245942 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -587.9167155852 -1.20D+03 3.30D+01 4.43D+00 65.7 d= 0,ls=0.5,diis 2 -584.5302814153 3.39D+00 2.59D+00 2.09D+01 103.6 d= 0,ls=0.5,diis 3 -585.7297607332 -1.20D+00 1.98D+00 9.06D+00 139.7 d= 0,ls=0.5,diis 4 -586.2230151363 -4.93D-01 1.55D+00 6.02D+00 175.5 d= 0,ls=0.5,diis 5 -586.5219539734 -2.99D-01 1.76D+00 4.75D+00 214.3 d= 0,ls=0.5,diis 6 -586.7458693757 -2.24D-01 2.41D+00 3.92D+00 251.3 d= 0,ls=0.5,diis 7 -586.9499989591 -2.04D-01 4.56D+00 3.39D+00 288.8 d= 0,ls=0.5,diis 8 -587.1991226754 -2.49D-01 9.66D+00 3.22D+00 325.0 d= 0,ls=0.5,diis 9 -587.6856134642 -4.86D-01 1.17D+01 2.75D+00 363.1 d= 0,ls=0.5,diis 10 -588.2634600447 -5.78D-01 4.57D+00 7.64D-01 399.4 d= 0,ls=0.5,diis 11 -588.4532595335 -1.90D-01 1.10D+00 1.33D-01 434.2 Resetting Diis d= 0,ls=0.5,diis 12 -588.5009805107 -4.77D-02 2.76D-01 3.73D-02 466.9 d= 0,ls=0.5,diis 13 -588.5169842276 -1.60D-02 7.11D-02 1.40D-02 499.6 d= 0,ls=0.5,diis 14 -588.5229058466 -5.92D-03 2.21D-02 5.93D-03 531.8 d= 0,ls=0.5,diis 15 -588.5253116216 -2.41D-03 7.92D-03 3.05D-03 564.3 d= 0,ls=0.5,diis 16 -588.5264224924 -1.11D-03 2.93D-03 1.16D-03 596.3 d= 0,ls=0.5,diis 17 -588.5269099090 -4.87D-04 1.24D-03 3.76D-04 628.5 d= 0,ls=0.5,diis 18 -588.5271115464 -2.02D-04 6.09D-04 1.59D-04 661.4 d= 0,ls=0.5,diis 19 -588.5272024352 -9.09D-05 3.31D-04 6.86D-05 694.4 d= 0,ls=0.5,diis 20 -588.5272443300 -4.19D-05 1.92D-04 3.21D-05 726.5 d= 0,ls=0.5,diis 21 -588.5272642082 -1.99D-05 1.14D-04 1.63D-05 759.3 d= 0,ls=0.5,diis 22 -588.5272741258 -9.92D-06 6.63D-05 8.49D-06 792.2 d= 0,ls=0.5,diis 23 -588.5272792112 -5.09D-06 3.86D-05 4.23D-06 823.7 d= 0,ls=0.5,diis 24 -588.5272818146 -2.60D-06 2.40D-05 2.18D-06 855.6 d= 0,ls=0.5,diis 25 -588.5272831695 -1.35D-06 1.39D-05 1.12D-06 887.4 d= 0,ls=0.5,diis 26 -588.5272838722 -7.03D-07 8.39D-06 5.82D-07 920.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241878 Stack Space remaining (MW): 62.26 62256660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -588.5563955520 -2.91D-02 2.09D-03 2.16D-02 989.3 d= 0,ls=0.5,diis 2 -588.5616698263 -5.27D-03 1.09D-03 5.18D-03 1031.1 d= 0,ls=0.5,diis 3 -588.5629073516 -1.24D-03 5.63D-04 1.72D-03 1072.9 d= 0,ls=0.5,diis 4 -588.5633994382 -4.92D-04 2.93D-04 4.37D-04 1114.7 d= 0,ls=0.5,diis 5 -588.5636141301 -2.15D-04 1.58D-04 1.97D-04 1156.6 d= 0,ls=0.5,diis 6 -588.5637256834 -1.12D-04 9.36D-05 1.01D-04 1196.9 d= 0,ls=0.5,diis 7 -588.5637900549 -6.44D-05 5.58D-05 5.92D-05 1239.2 d= 0,ls=0.5,diis 8 -588.5638296483 -3.96D-05 3.67D-05 3.29D-05 1281.1 d= 0,ls=0.5,diis 9 -588.5638534232 -2.38D-05 2.20D-05 2.85D-05 1322.0 d= 0,ls=0.5,diis 10 -588.5638689276 -1.55D-05 1.64D-05 1.91D-05 1363.1 d= 0,ls=0.5,diis 11 -588.5638782049 -9.28D-06 1.13D-05 2.02D-05 1404.2 d= 0,ls=0.5,diis 12 -588.5638847016 -6.50D-06 8.62D-06 1.52D-05 1445.4 d= 0,ls=0.5,diis 13 -588.5638890437 -4.34D-06 6.68D-06 1.11D-05 1486.2 d= 0,ls=0.5,diis 14 -588.5638918355 -2.79D-06 5.29D-06 8.59D-06 1526.3 d= 0,ls=0.5,diis 15 -588.5638937029 -1.87D-06 4.21D-06 6.50D-06 1566.4 d= 0,ls=0.5,diis 16 -588.5638949408 -1.24D-06 3.29D-06 4.92D-06 1606.5 d= 0,ls=0.5,diis 17 -588.5638957926 -8.52D-07 2.62D-06 3.52D-06 1648.4 Total DFT energy = -588.563896361952 One electron energy = -2021.143828961096 Coulomb energy = 894.795565116348 Exchange-Corr. energy = -76.382291638161 Nuclear repulsion energy = 614.059410248366 COSMO energy = 0.107248872592 Numeric. integr. density = 81.999989647947 Total iterative time = 1651.1s COSMO solvation results ----------------------- gas phase energy = -588.527284237041 sol phase energy = -588.563896361952 (electrostatic) solvation energy = 0.036612124911 ( 22.97 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918179D+01 MO Center= 2.4D+00, 1.4D+00, 3.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.552707 12 O s 245 0.463255 12 O s 253 0.038607 12 O s Vector 2 Occ=2.000000D+00 E=-1.917544D+01 MO Center= -3.9D-01, -6.4D-01, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.552688 14 O s 303 0.463240 14 O s 315 -0.044819 14 O s 311 0.043298 14 O s Vector 3 Occ=2.000000D+00 E=-1.917369D+01 MO Center= -2.4D+00, -1.5D+00, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.552685 15 O s 332 0.463273 15 O s 344 -0.051583 15 O s 340 0.043651 15 O s 286 0.039009 13 N s Vector 4 Occ=2.000000D+00 E=-1.916259D+01 MO Center= 1.9D+00, -6.7D-01, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552717 1 O s 2 0.463237 1 O s 10 0.037727 1 O s Vector 5 Occ=2.000000D+00 E=-1.456518D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.559270 13 N s 274 0.457656 13 N s 282 0.051462 13 N s Vector 6 Occ=2.000000D+00 E=-1.026501D+01 MO Center= 1.1D+00, 9.3D-01, 3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.565149 11 C s 216 0.452622 11 C s 224 0.065466 11 C s 220 0.034543 11 C s Vector 7 Occ=2.000000D+00 E=-1.024771D+01 MO Center= 9.0D-01, -2.1D-01, 1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565140 2 C s 31 0.452542 2 C s 39 0.056425 2 C s 35 0.036288 2 C s Vector 8 Occ=2.000000D+00 E=-1.023342D+01 MO Center= -1.3D+00, -1.3D+00, 2.7D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564363 4 C s 89 0.452136 4 C s 97 0.070614 4 C s 93 0.032987 4 C s 59 0.030282 3 C s 140 0.028771 6 C s Vector 9 Occ=2.000000D+00 E=-1.022589D+01 MO Center= -3.4D-01, -9.4D-01, 1.1D+00, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.564356 3 C s 60 0.452061 3 C s 68 0.062114 3 C s 189 -0.041824 9 C s 64 0.037541 3 C s 88 -0.030455 4 C s 43 0.029994 2 C s 228 0.026540 11 C s 72 -0.025955 3 C s Vector 10 Occ=2.000000D+00 E=-1.019578D+01 MO Center= 1.4D-01, 1.7D+00, -4.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 176 0.564628 9 C s 177 0.452300 9 C s 185 0.074068 9 C s 189 -0.044426 9 C s 140 0.040552 6 C s 181 0.031835 9 C s Vector 11 Occ=2.000000D+00 E=-1.018524D+01 MO Center= -9.3D-01, 2.3D+00, 1.5D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.564579 6 C s 128 0.452604 6 C s 136 0.063080 6 C s 189 -0.047105 9 C s 132 0.035805 6 C s 43 0.029588 2 C s 72 -0.028124 3 C s 228 0.026916 11 C s Vector 12 Occ=2.000000D+00 E=-1.242987D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.395077 13 N s 307 0.268180 14 O s 336 0.263429 15 O s 311 0.162402 14 O s 340 0.157500 15 O s 274 -0.139443 13 N s 282 0.136505 13 N s 286 0.104852 13 N s 273 -0.092434 13 N s 303 -0.092422 14 O s Vector 13 Occ=2.000000D+00 E=-1.091848D+00 MO Center= 2.1D+00, 1.1D+00, 4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.465933 12 O s 253 0.309053 12 O s 6 0.187544 1 O s 245 -0.157377 12 O s 220 0.153381 11 C s 10 0.117774 1 O s 244 -0.102041 12 O s 35 0.095967 2 C s 224 0.076974 11 C s 380 0.076687 18 H s Vector 14 Occ=2.000000D+00 E=-1.069943D+00 MO Center= -1.4D+00, -1.1D+00, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.356133 14 O s 336 -0.357729 15 O s 311 0.264710 14 O s 340 -0.261607 15 O s 279 0.189851 13 N px 275 0.133252 13 N px 303 -0.122036 14 O s 332 0.122298 15 O s 280 0.084884 13 N py 302 -0.079042 14 O s Vector 15 Occ=2.000000D+00 E=-1.059571D+00 MO Center= 1.8D+00, -3.8D-01, 1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.471070 1 O s 10 0.342972 1 O s 249 -0.208408 12 O s 253 -0.163931 12 O s 2 -0.160582 1 O s 39 0.124114 2 C s 35 0.114003 2 C s 1 -0.104047 1 O s 224 -0.083120 11 C s 360 0.082211 16 H s Vector 16 Occ=2.000000D+00 E=-8.543402D-01 MO Center= -7.2D-01, -9.1D-01, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.324991 4 C s 64 0.257519 3 C s 281 0.147606 13 N pz 35 0.145983 2 C s 278 0.127536 13 N s 307 -0.123663 14 O s 89 -0.118313 4 C s 336 -0.112481 15 O s 68 0.109932 3 C s 97 0.105904 4 C s Vector 17 Occ=2.000000D+00 E=-8.158471D-01 MO Center= 9.2D-02, 9.3D-01, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.273534 9 C s 220 0.245811 11 C s 132 0.211416 6 C s 93 -0.148096 4 C s 35 0.141256 2 C s 185 0.136565 9 C s 249 -0.127071 12 O s 177 -0.106804 9 C s 278 -0.100103 13 N s 253 -0.087294 12 O s Vector 18 Occ=2.000000D+00 E=-7.660953D-01 MO Center= -8.9D-02, 4.0D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.240503 2 C s 132 -0.233385 6 C s 181 -0.201424 9 C s 64 0.189710 3 C s 278 -0.136834 13 N s 6 -0.118941 1 O s 185 -0.105727 9 C s 336 0.103136 15 O s 281 -0.101617 13 N pz 39 0.094287 2 C s Vector 19 Occ=2.000000D+00 E=-7.214616D-01 MO Center= -3.3D-02, -1.8D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.267211 3 C s 220 -0.223148 11 C s 278 -0.183145 13 N s 132 0.133280 6 C s 336 0.127191 15 O s 96 0.119773 4 C pz 340 0.117949 15 O s 68 0.115406 3 C s 281 -0.104393 13 N pz 282 -0.101500 13 N s Vector 20 Occ=2.000000D+00 E=-6.419880D-01 MO Center= 2.0D-01, 4.7D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.217965 6 C s 35 0.194956 2 C s 220 -0.168472 11 C s 278 0.141591 13 N s 93 -0.133192 4 C s 181 -0.125131 9 C s 136 0.113955 6 C s 311 -0.109705 14 O s 307 -0.101922 14 O s 340 -0.101068 15 O s Vector 21 Occ=2.000000D+00 E=-6.150735D-01 MO Center= 2.0D-01, 5.8D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.193798 6 C s 228 -0.151785 11 C s 93 0.146892 4 C s 278 -0.145320 13 N s 181 -0.142807 9 C s 251 -0.141544 12 O py 43 -0.136819 2 C s 189 0.135529 9 C s 307 0.118142 14 O s 311 0.117722 14 O s Vector 22 Occ=2.000000D+00 E=-5.879795D-01 MO Center= -3.4D-01, -5.0D-01, -7.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.225266 14 O s 307 0.204580 14 O s 281 0.180811 13 N pz 278 -0.169539 13 N s 340 0.168887 15 O s 336 0.157375 15 O s 308 0.154057 14 O px 337 -0.128052 15 O px 277 0.118737 13 N pz 251 0.115638 12 O py Vector 23 Occ=2.000000D+00 E=-5.585568D-01 MO Center= 2.5D-01, -4.1D-01, 5.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.192549 1 O py 4 0.132870 1 O py 12 0.132230 1 O py 340 -0.130474 15 O s 7 -0.125026 1 O px 181 0.119392 9 C s 336 -0.117031 15 O s 361 -0.116526 16 H s 38 0.112598 2 C pz 36 0.104527 2 C px Vector 24 Occ=2.000000D+00 E=-5.498412D-01 MO Center= -1.3D+00, -1.1D+00, -1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.301818 13 N py 276 0.197810 13 N py 284 0.185489 13 N py 338 0.162592 15 O py 309 0.159415 14 O py 279 -0.127946 13 N px 313 0.126772 14 O py 342 0.122872 15 O py 334 0.109533 15 O py 305 0.108115 14 O py Vector 25 Occ=2.000000D+00 E=-5.414043D-01 MO Center= -9.2D-01, -7.7D-01, -9.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 0.225221 15 O s 279 0.206231 13 N px 336 0.191734 15 O s 311 -0.183247 14 O s 307 -0.152791 14 O s 337 -0.147949 15 O px 275 0.134922 13 N px 310 0.131800 14 O pz 339 -0.117677 15 O pz 333 -0.104345 15 O px Vector 26 Occ=2.000000D+00 E=-5.388581D-01 MO Center= 6.6D-01, 1.8D-01, 2.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.168854 12 O py 221 -0.136154 11 C px 250 0.129197 12 O px 37 0.125864 2 C py 255 0.122675 12 O py 65 -0.120123 3 C px 247 0.115960 12 O py 281 -0.108875 13 N pz 93 0.107681 4 C s 254 0.097731 12 O px Vector 27 Occ=2.000000D+00 E=-5.085194D-01 MO Center= 3.5D-01, 1.1D+00, 1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.150156 11 C py 184 0.141309 9 C pz 135 0.131242 6 C pz 250 -0.121258 12 O px 206 -0.115100 10 H s 189 -0.112302 9 C s 220 0.108497 11 C s 228 0.106660 11 C s 167 0.104331 8 H s 253 -0.104749 12 O s Vector 28 Occ=2.000000D+00 E=-4.735783D-01 MO Center= -6.8D-01, -8.3D-01, 4.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.198729 4 C px 67 -0.162334 3 C pz 118 -0.156057 5 H s 90 0.143377 4 C px 98 0.120348 4 C px 117 -0.120581 5 H s 63 -0.117276 3 C pz 8 0.110794 1 O py 95 0.109698 4 C py 371 -0.092542 17 H s Vector 29 Occ=2.000000D+00 E=-4.703971D-01 MO Center= 1.1D-01, 1.2D+00, 2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.166366 6 C px 252 0.132884 12 O pz 157 -0.129239 7 H s 129 0.120775 6 C px 256 0.113975 12 O pz 182 -0.111709 9 C px 134 -0.110534 6 C py 156 -0.101965 7 H s 184 0.102175 9 C pz 253 0.101966 12 O s Vector 30 Occ=2.000000D+00 E=-4.483706D-01 MO Center= 4.1D-01, 1.7D-01, 9.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.181086 1 O pz 13 0.152212 1 O pz 10 0.145239 1 O s 37 0.139725 2 C py 5 0.125126 1 O pz 67 0.123848 3 C pz 133 -0.115630 6 C px 157 0.113668 7 H s 371 0.108176 17 H s 7 0.106205 1 O px Vector 31 Occ=2.000000D+00 E=-4.300865D-01 MO Center= 1.0D+00, 1.2D+00, 3.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.203048 12 O px 254 0.172066 12 O px 251 -0.156600 12 O py 135 0.140328 6 C pz 246 0.140138 12 O px 255 -0.128369 12 O py 253 0.126394 12 O s 223 -0.125626 11 C pz 167 0.122901 8 H s 247 -0.109303 12 O py Vector 32 Occ=2.000000D+00 E=-4.157255D-01 MO Center= 4.5D-01, -5.5D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.191313 1 O pz 13 0.171606 1 O pz 36 -0.163219 2 C px 66 0.135463 3 C py 371 -0.132974 17 H s 5 0.132062 1 O pz 67 -0.120281 3 C pz 32 -0.111624 2 C px 251 -0.108439 12 O py 370 -0.108770 17 H s Vector 33 Occ=2.000000D+00 E=-3.891122D-01 MO Center= 1.4D+00, 1.4D+00, 2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.311716 12 O pz 256 0.280283 12 O pz 248 0.213940 12 O pz 189 0.194885 9 C s 43 -0.150215 2 C s 228 -0.145689 11 C s 72 0.138844 3 C s 135 0.110810 6 C pz 206 0.109366 10 H s 182 0.105384 9 C px Vector 34 Occ=2.000000D+00 E=-3.683150D-01 MO Center= 3.2D-01, 1.6D+00, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 0.143991 6 C pz 250 -0.141662 12 O px 184 -0.137251 9 C pz 157 -0.135245 7 H s 167 0.134631 8 H s 221 0.133000 11 C px 254 -0.124663 12 O px 206 0.110900 10 H s 156 -0.107412 7 H s 7 0.106113 1 O px Vector 35 Occ=2.000000D+00 E=-3.465262D-01 MO Center= 1.1D+00, -5.4D-01, 1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.275684 1 O px 11 0.261071 1 O px 189 0.204001 9 C s 3 0.191048 1 O px 41 -0.170887 2 C py 8 0.157400 1 O py 43 -0.151623 2 C s 228 -0.152310 11 C s 72 0.148501 3 C s 9 -0.142851 1 O pz Vector 36 Occ=2.000000D+00 E=-3.393808D-01 MO Center= -1.2D+00, -8.6D-01, -1.5D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 -0.263709 15 O py 309 0.248495 14 O py 342 -0.248187 15 O py 313 0.232556 14 O py 334 -0.181618 15 O py 305 0.171005 14 O py 310 0.137195 14 O pz 314 0.131971 14 O pz 337 0.114244 15 O px 189 0.110533 9 C s Vector 37 Occ=2.000000D+00 E=-3.349653D-01 MO Center= -9.1D-01, -9.8D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.250145 14 O pz 339 0.237748 15 O pz 314 0.230104 14 O pz 189 -0.216021 9 C s 343 0.216172 15 O pz 306 0.176849 14 O pz 335 0.168206 15 O pz 43 0.161161 2 C s 72 -0.159134 3 C s 228 0.151316 11 C s Vector 38 Occ=2.000000D+00 E=-3.248238D-01 MO Center= -8.3D-01, -1.0D+00, -6.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.187012 4 C py 339 0.173940 15 O pz 66 0.167061 3 C py 343 0.165267 15 O pz 99 0.142716 4 C py 338 -0.127295 15 O py 91 0.124740 4 C py 65 -0.120945 3 C px 335 0.120656 15 O pz 342 -0.119468 15 O py Vector 39 Occ=2.000000D+00 E=-3.156679D-01 MO Center= -9.9D-01, -8.4D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 0.222365 9 C s 339 0.199679 15 O pz 343 0.195246 15 O pz 308 -0.188207 14 O px 314 -0.176463 14 O pz 310 -0.174437 14 O pz 312 -0.167970 14 O px 72 0.149622 3 C s 140 -0.147722 6 C s 335 0.137309 15 O pz Vector 40 Occ=2.000000D+00 E=-2.913259D-01 MO Center= -2.7D-01, 1.5D+00, -2.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 0.201740 6 C py 183 0.201892 9 C py 187 0.162700 9 C py 138 0.161456 6 C py 130 0.134696 6 C py 179 0.133417 9 C py 182 0.131116 9 C px 133 0.123090 6 C px 137 0.113376 6 C px 186 0.112971 9 C px Vector 41 Occ=2.000000D+00 E=-2.308208D-01 MO Center= 5.7D-01, 4.6D-02, 4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.194506 2 C pz 38 0.186557 2 C pz 227 0.161628 11 C pz 223 0.155753 11 C pz 256 -0.151795 12 O pz 252 -0.149719 12 O pz 99 -0.141016 4 C py 95 -0.136535 4 C py 9 -0.129987 1 O pz 13 -0.128973 1 O pz Vector 42 Occ=0.000000D+00 E=-1.152805D-01 MO Center= -7.5D-01, -6.7D-01, -5.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.278571 13 N py 280 0.242578 13 N py 342 -0.204196 15 O py 313 -0.199437 14 O py 70 -0.186228 3 C py 338 -0.181261 15 O py 309 -0.173860 14 O py 66 -0.165348 3 C py 276 0.161663 13 N py 74 -0.159078 3 C py Vector 43 Occ=0.000000D+00 E=-3.700870D-02 MO Center= -3.0D-01, 6.3D-01, -3.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -0.785734 9 C s 140 0.744022 6 C s 43 0.592987 2 C s 228 0.513320 11 C s 72 -0.456546 3 C s 192 -0.379353 9 C pz 208 -0.320881 10 H s 373 -0.307697 17 H s 73 -0.280879 3 C px 75 0.278137 3 C pz Vector 44 Occ=0.000000D+00 E=-8.042709D-03 MO Center= 4.0D-01, -8.8D-02, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.141390 2 C s 228 2.148653 11 C s 189 -1.702147 9 C s 72 -1.314385 3 C s 192 -1.012177 9 C pz 230 0.986469 11 C py 120 -0.867169 5 H s 286 0.738596 13 N s 102 -0.710025 4 C px 45 -0.650496 2 C py Vector 45 Occ=0.000000D+00 E=-5.200812D-03 MO Center= -1.6D-01, 5.7D-01, 6.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.613394 6 C s 43 2.416068 2 C s 189 -2.420790 9 C s 228 1.877789 11 C s 72 -1.343044 3 C s 192 -1.300894 9 C pz 120 -1.184104 5 H s 208 -1.153825 10 H s 373 -1.082525 17 H s 45 -0.936559 2 C py Vector 46 Occ=0.000000D+00 E= 6.317741D-03 MO Center= -5.7D-02, -1.7D-01, 7.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 3.688222 11 C s 140 -3.049379 6 C s 120 2.939155 5 H s 43 2.791371 2 C s 72 -2.537302 3 C s 230 2.206610 11 C py 189 -2.079806 9 C s 102 2.010180 4 C px 231 -1.557968 11 C pz 190 -1.540881 9 C px Vector 47 Occ=0.000000D+00 E= 7.194172D-03 MO Center= 4.5D-01, 7.3D-01, -6.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.410739 6 C s 208 -2.072234 10 H s 373 1.647782 17 H s 192 -1.525696 9 C pz 159 -1.434094 7 H s 75 -1.280841 3 C pz 363 1.167376 16 H s 44 -0.933576 2 C px 229 0.829063 11 C px 120 -0.735865 5 H s Vector 48 Occ=0.000000D+00 E= 2.076476D-02 MO Center= -6.6D-01, 7.7D-01, 6.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.882562 9 C s 228 -3.583514 11 C s 43 -3.377778 2 C s 169 2.690830 8 H s 72 2.552819 3 C s 373 2.352179 17 H s 120 -2.119415 5 H s 208 -2.031470 10 H s 75 -1.984861 3 C pz 140 -1.680737 6 C s Vector 49 Occ=0.000000D+00 E= 2.931840D-02 MO Center= -4.9D-01, 8.9D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.737810 6 C s 120 2.986586 5 H s 159 -2.702708 7 H s 101 -1.913471 4 C s 228 -1.606387 11 C s 383 1.502739 18 H s 102 1.470477 4 C px 315 1.251446 14 O s 143 -1.130267 6 C pz 103 1.114185 4 C py Vector 50 Occ=0.000000D+00 E= 3.315201D-02 MO Center= -1.1D+00, -1.7D-01, 3.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 5.023623 17 H s 75 -3.760737 3 C pz 120 -3.773955 5 H s 208 3.527811 10 H s 104 2.526957 4 C pz 286 2.362133 13 N s 103 -2.153309 4 C py 102 -2.138376 4 C px 74 2.124917 3 C py 192 2.117539 9 C pz Vector 51 Occ=0.000000D+00 E= 4.326365D-02 MO Center= -5.6D-01, 8.5D-01, 3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.513409 7 H s 169 -4.298741 8 H s 143 3.166259 6 C pz 208 -2.830961 10 H s 43 -2.614041 2 C s 228 -2.523849 11 C s 192 -2.466302 9 C pz 189 2.433990 9 C s 45 1.841908 2 C py 373 1.804460 17 H s Vector 52 Occ=0.000000D+00 E= 5.565269D-02 MO Center= -1.9D-01, 1.9D-01, -6.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.146860 6 C s 189 -4.680569 9 C s 192 -4.671103 9 C pz 208 -4.629578 10 H s 43 3.468678 2 C s 169 -2.815475 8 H s 73 -2.457783 3 C px 159 2.442943 7 H s 228 2.350864 11 C s 72 -2.166253 3 C s Vector 53 Occ=0.000000D+00 E= 6.510849D-02 MO Center= -5.2D-01, -3.0D-02, 6.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.641684 6 C s 189 -5.420335 9 C s 373 3.858635 17 H s 72 -3.207307 3 C s 43 3.124121 2 C s 192 -3.037809 9 C pz 75 -2.878725 3 C pz 169 -2.798705 8 H s 344 -2.542702 15 O s 120 -2.511774 5 H s Vector 54 Occ=0.000000D+00 E= 6.778089D-02 MO Center= 7.7D-01, 7.8D-02, 6.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.271759 9 C s 43 -4.815661 2 C s 228 -4.644434 11 C s 72 3.586081 3 C s 229 3.111725 11 C px 159 3.072276 7 H s 120 2.755933 5 H s 169 -2.207763 8 H s 44 2.115160 2 C px 73 1.899651 3 C px Vector 55 Occ=0.000000D+00 E= 7.932315D-02 MO Center= 3.9D-01, 2.1D-01, -6.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 3.303031 5 H s 159 -3.249360 7 H s 169 2.767913 8 H s 315 2.613748 14 O s 208 2.456765 10 H s 102 2.289092 4 C px 143 -2.228225 6 C pz 140 -2.151022 6 C s 287 -2.153275 13 N px 229 -1.732773 11 C px Vector 56 Occ=0.000000D+00 E= 8.189853D-02 MO Center= 2.6D-01, 3.3D-01, 5.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 23.907865 9 C s 140 -18.288085 6 C s 43 -15.667531 2 C s 72 13.300144 3 C s 228 -12.677296 11 C s 192 6.046523 9 C pz 45 5.413911 2 C py 73 4.711976 3 C px 141 -4.178754 6 C px 373 3.865021 17 H s Vector 57 Occ=0.000000D+00 E= 9.114778D-02 MO Center= -9.9D-01, 1.2D-01, 5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.312245 6 C s 189 -6.951144 9 C s 102 -3.729015 4 C px 44 -3.539439 2 C px 43 3.515032 2 C s 120 -3.360285 5 H s 75 3.217677 3 C pz 373 -3.166273 17 H s 231 2.821873 11 C pz 72 -2.441452 3 C s Vector 58 Occ=0.000000D+00 E= 9.690608D-02 MO Center= -1.6D-01, -8.8D-02, 7.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 6.096743 11 C s 43 5.715459 2 C s 140 -4.858200 6 C s 229 -3.674572 11 C px 231 -3.613904 11 C pz 104 -3.023178 4 C pz 101 2.910188 4 C s 75 2.604590 3 C pz 191 2.455811 9 C py 189 -2.305456 9 C s Vector 59 Occ=0.000000D+00 E= 1.030719D-01 MO Center= -3.2D-01, -1.6D-01, 3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.563372 9 C s 72 9.596753 3 C s 286 -8.058123 13 N s 43 -7.091383 2 C s 140 -6.990005 6 C s 228 -6.436649 11 C s 192 3.316290 9 C pz 344 3.170350 15 O s 44 3.152665 2 C px 230 -3.097284 11 C py Vector 60 Occ=0.000000D+00 E= 1.081332D-01 MO Center= -4.1D-01, 5.1D-01, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.240399 4 C px 120 5.080198 5 H s 189 -4.766793 9 C s 286 -3.803159 13 N s 72 -3.251223 3 C s 140 -3.238977 6 C s 73 -3.091253 3 C px 103 3.050325 4 C py 191 2.876768 9 C py 315 2.699684 14 O s Vector 61 Occ=0.000000D+00 E= 1.112006D-01 MO Center= -1.6D-01, -4.0D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.759049 9 C s 72 10.943716 3 C s 228 -10.118355 11 C s 43 -9.928986 2 C s 140 -7.493029 6 C s 44 6.429901 2 C px 315 -4.914404 14 O s 192 4.661413 9 C pz 287 3.789911 13 N px 344 3.393033 15 O s Vector 62 Occ=0.000000D+00 E= 1.146877D-01 MO Center= -2.5D-01, 6.3D-01, 1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -8.266017 9 C s 228 8.237275 11 C s 43 7.639782 2 C s 72 -7.541220 3 C s 230 4.794991 11 C py 192 -4.119351 9 C pz 140 3.815644 6 C s 75 -3.726359 3 C pz 286 -3.676654 13 N s 373 3.605399 17 H s Vector 63 Occ=0.000000D+00 E= 1.163141D-01 MO Center= 1.2D+00, 4.5D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 13.592909 11 C s 43 13.475752 2 C s 189 -11.580752 9 C s 72 -10.895986 3 C s 229 -8.696473 11 C px 140 -6.951462 6 C s 230 5.765990 11 C py 190 -4.377513 9 C px 45 -3.880530 2 C py 231 -3.772301 11 C pz Vector 64 Occ=0.000000D+00 E= 1.269192D-01 MO Center= 2.9D-01, -3.2D-01, 2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.453527 9 C s 72 11.223763 3 C s 43 -8.481872 2 C s 228 -7.875534 11 C s 286 7.190852 13 N s 140 -6.819628 6 C s 344 -6.209106 15 O s 44 5.098907 2 C px 287 -4.673948 13 N px 141 -3.600983 6 C px Vector 65 Occ=0.000000D+00 E= 1.300496D-01 MO Center= -2.3D-01, 3.3D-01, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 12.615235 6 C s 228 -11.913643 11 C s 43 -9.222780 2 C s 190 7.044217 9 C px 230 -7.003248 11 C py 72 4.786899 3 C s 191 -4.670929 9 C py 286 -3.685960 13 N s 231 3.584749 11 C pz 101 -3.261887 4 C s Vector 66 Occ=0.000000D+00 E= 1.319462D-01 MO Center= 5.2D-02, 7.9D-01, -6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 23.634613 6 C s 190 12.303029 9 C px 192 -8.661896 9 C pz 208 -8.229275 10 H s 231 7.520526 11 C pz 189 -6.818247 9 C s 228 -5.755340 11 C s 230 -5.755402 11 C py 141 4.946763 6 C px 191 -4.552995 9 C py Vector 67 Occ=0.000000D+00 E= 1.375665D-01 MO Center= -4.6D-01, 5.1D-01, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 22.813680 9 C s 140 -14.261735 6 C s 72 14.121541 3 C s 43 -12.849987 2 C s 228 -9.910976 11 C s 44 5.732175 2 C px 169 4.985283 8 H s 286 -4.835892 13 N s 73 4.202325 3 C px 142 4.129214 6 C py Vector 68 Occ=0.000000D+00 E= 1.408938D-01 MO Center= -5.1D-01, 4.1D-02, 4.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 7.044788 5 H s 75 5.829266 3 C pz 140 -5.693017 6 C s 373 -5.552401 17 H s 102 5.438542 4 C px 286 -5.357683 13 N s 103 5.032619 4 C py 104 -4.962685 4 C pz 74 -4.018533 3 C py 228 3.604449 11 C s Vector 69 Occ=0.000000D+00 E= 1.437358D-01 MO Center= -1.5D+00, 1.9D+00, 8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 11.978763 11 C s 43 10.580918 2 C s 189 -8.004467 9 C s 72 -6.963140 3 C s 190 -5.945170 9 C px 120 5.849334 5 H s 169 -5.575562 8 H s 75 4.544977 3 C pz 102 4.431170 4 C px 192 -4.103129 9 C pz Vector 70 Occ=0.000000D+00 E= 1.498349D-01 MO Center= -2.1D-01, 1.5D-01, 7.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 11.583048 11 C s 43 11.366042 2 C s 189 -9.646945 9 C s 72 -8.744367 3 C s 229 -7.787108 11 C px 373 -7.083384 17 H s 75 6.873139 3 C pz 231 -6.483045 11 C pz 73 -5.448186 3 C px 44 5.025648 2 C px Vector 71 Occ=0.000000D+00 E= 1.554256D-01 MO Center= -5.8D-01, 1.0D+00, -6.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.593535 6 C s 190 10.093031 9 C px 143 -9.501593 6 C pz 189 -8.122242 9 C s 191 -7.542714 9 C py 228 -7.258050 11 C s 208 7.201213 10 H s 159 -6.966889 7 H s 231 6.702661 11 C pz 192 6.591822 9 C pz Vector 72 Occ=0.000000D+00 E= 1.608305D-01 MO Center= -5.5D-01, 7.5D-01, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 13.742644 6 C s 143 -9.107586 6 C pz 189 -8.536308 9 C s 169 7.690351 8 H s 190 6.806246 9 C px 191 -6.022887 9 C py 228 -5.939130 11 C s 192 5.214042 9 C pz 229 4.881543 11 C px 159 -4.821052 7 H s Vector 73 Occ=0.000000D+00 E= 1.616601D-01 MO Center= -6.5D-01, 3.4D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.224224 9 C s 43 -8.953050 2 C s 228 -8.819964 11 C s 286 8.153561 13 N s 73 7.571797 3 C px 75 -6.132696 3 C pz 140 -6.066061 6 C s 72 5.855259 3 C s 373 5.401431 17 H s 104 5.173115 4 C pz Vector 74 Occ=0.000000D+00 E= 1.738771D-01 MO Center= -4.5D-01, -1.8D-01, -3.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 17.259032 6 C s 189 -8.715660 9 C s 72 -7.663095 3 C s 286 7.662212 13 N s 192 -6.735547 9 C pz 344 -6.276824 15 O s 75 -6.070474 3 C pz 287 -5.885924 13 N px 101 -5.267213 4 C s 104 5.141520 4 C pz Vector 75 Occ=0.000000D+00 E= 1.830418D-01 MO Center= 1.8D-01, 4.5D-01, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 48.167477 11 C s 43 42.489535 2 C s 189 -37.505662 9 C s 72 -30.967985 3 C s 140 -22.746345 6 C s 190 -20.741354 9 C px 230 17.482513 11 C py 231 -15.942070 11 C pz 191 12.346162 9 C py 73 -9.711941 3 C px Vector 76 Occ=0.000000D+00 E= 1.882010D-01 MO Center= 5.4D-01, -1.9D-01, 7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.856618 6 C s 189 -7.336319 9 C s 45 -6.917475 2 C py 229 6.080773 11 C px 74 3.998217 3 C py 230 3.933149 11 C py 141 3.483687 6 C px 46 3.422837 2 C pz 72 -3.205069 3 C s 191 -3.030102 9 C py Vector 77 Occ=0.000000D+00 E= 1.897635D-01 MO Center= -1.7D-01, -3.0D-01, 3.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 25.979256 6 C s 189 -16.918486 9 C s 190 8.686727 9 C px 72 -8.570448 3 C s 142 -5.706670 6 C py 141 5.594870 6 C px 192 -4.967792 9 C pz 230 -4.863865 11 C py 231 4.352753 11 C pz 74 -4.186792 3 C py Vector 78 Occ=0.000000D+00 E= 2.024183D-01 MO Center= -1.4D-02, 3.1D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 13.456456 6 C s 44 -6.237604 2 C px 190 5.903640 9 C px 189 -4.729779 9 C s 231 4.594132 11 C pz 229 4.062960 11 C px 104 -3.457190 4 C pz 230 -3.379643 11 C py 136 3.157143 6 C s 75 3.110948 3 C pz Vector 79 Occ=0.000000D+00 E= 2.035723D-01 MO Center= -4.4D-01, 6.1D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 53.856669 6 C s 189 -40.677674 9 C s 72 -18.635279 3 C s 190 16.765783 9 C px 43 13.719949 2 C s 192 -12.393868 9 C pz 73 -11.329565 3 C px 141 10.525644 6 C px 286 -9.329243 13 N s 45 -8.315446 2 C py Vector 80 Occ=0.000000D+00 E= 2.104724D-01 MO Center= -5.4D-01, -2.5D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.041880 13 N s 140 10.158038 6 C s 189 -8.628632 9 C s 72 -7.580516 3 C s 101 -6.156707 4 C s 104 4.556016 4 C pz 190 4.355365 9 C px 102 3.735776 4 C px 120 3.532082 5 H s 143 -3.519833 6 C pz Vector 81 Occ=0.000000D+00 E= 2.196229D-01 MO Center= -1.0D-01, -1.9D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.989065 13 N s 140 6.658752 6 C s 228 -5.735419 11 C s 231 4.122588 11 C pz 43 -3.916234 2 C s 101 -3.862310 4 C s 230 -3.693894 11 C py 190 3.049577 9 C px 73 2.833375 3 C px 315 -2.517704 14 O s Vector 82 Occ=0.000000D+00 E= 2.342280D-01 MO Center= -1.9D-01, 3.1D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 33.859981 6 C s 189 -19.263776 9 C s 286 12.460907 13 N s 72 -9.861265 3 C s 229 9.317017 11 C px 190 8.122100 9 C px 44 -8.018576 2 C px 142 -7.876333 6 C py 141 7.562655 6 C px 45 -6.701545 2 C py Vector 83 Occ=0.000000D+00 E= 2.416899D-01 MO Center= 3.7D-03, 3.4D-01, 3.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 21.560927 9 C s 43 -14.245214 2 C s 72 13.134483 3 C s 228 -12.600661 11 C s 140 -12.147776 6 C s 192 8.424202 9 C pz 73 7.423264 3 C px 74 6.620706 3 C py 286 6.604770 13 N s 141 -4.496832 6 C px Vector 84 Occ=0.000000D+00 E= 2.463286D-01 MO Center= 1.1D+00, 5.1D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 8.487857 2 C px 228 -8.403070 11 C s 140 7.474133 6 C s 229 -7.488896 11 C px 190 6.752457 9 C px 192 6.360786 9 C pz 191 -5.433788 9 C py 43 -5.265843 2 C s 143 -4.454743 6 C pz 46 4.406071 2 C pz Vector 85 Occ=0.000000D+00 E= 2.539897D-01 MO Center= -4.7D-01, -7.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 40.175596 6 C s 190 17.489978 9 C px 189 -16.806652 9 C s 286 10.648109 13 N s 231 10.440373 11 C pz 191 -9.821062 9 C py 228 -9.624427 11 C s 45 -8.996722 2 C py 143 -8.145621 6 C pz 102 -8.052840 4 C px Vector 86 Occ=0.000000D+00 E= 2.565082D-01 MO Center= 6.5D-01, 8.6D-03, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 26.660190 9 C s 43 -21.686193 2 C s 72 21.310636 3 C s 228 -20.355285 11 C s 286 -9.351832 13 N s 191 -5.460514 9 C py 231 5.423902 11 C pz 229 5.254943 11 C px 140 -4.217218 6 C s 120 4.146719 5 H s Vector 87 Occ=0.000000D+00 E= 2.645549D-01 MO Center= -1.4D-01, -6.0D-01, 2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 14.834548 6 C s 286 8.346382 13 N s 189 -7.802542 9 C s 75 6.395183 3 C pz 190 5.348199 9 C px 373 -5.330564 17 H s 68 4.303271 3 C s 231 3.894102 11 C pz 230 -3.714961 11 C py 72 -3.016467 3 C s Vector 88 Occ=0.000000D+00 E= 2.743213D-01 MO Center= -7.0D-01, -6.0D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 19.548673 9 C s 72 11.882855 3 C s 43 -9.054498 2 C s 287 8.098613 13 N px 228 -7.991860 11 C s 140 -7.598161 6 C s 315 -6.994513 14 O s 344 5.119960 15 O s 102 -4.794871 4 C px 44 4.738965 2 C px Vector 89 Occ=0.000000D+00 E= 2.775505D-01 MO Center= 2.6D-01, 9.4D-02, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.992452 9 C s 43 -4.454157 2 C s 72 4.272086 3 C s 228 -4.286518 11 C s 230 -3.856152 11 C py 46 -3.193684 2 C pz 75 2.984848 3 C pz 287 -2.742184 13 N px 286 -2.254617 13 N s 317 -2.081919 14 O py Vector 90 Occ=0.000000D+00 E= 2.904819D-01 MO Center= 2.3D-01, 1.2D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 18.081126 11 C s 43 17.608461 2 C s 189 -16.414140 9 C s 72 -10.045357 3 C s 192 -8.605166 9 C pz 286 -7.808682 13 N s 191 6.430417 9 C py 73 -6.304724 3 C px 104 -6.247063 4 C pz 229 -5.391227 11 C px Vector 91 Occ=0.000000D+00 E= 2.943816D-01 MO Center= 2.7D-02, -2.8D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 11.421636 6 C s 228 -11.201426 11 C s 43 -9.938892 2 C s 72 9.089153 3 C s 189 8.038523 9 C s 190 6.441980 9 C px 231 6.078187 11 C pz 230 -5.865542 11 C py 287 5.783716 13 N px 191 -5.709565 9 C py Vector 92 Occ=0.000000D+00 E= 2.994828D-01 MO Center= 4.4D-01, 7.9D-02, 6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 31.975026 9 C s 140 -22.761427 6 C s 43 -17.348596 2 C s 72 17.303647 3 C s 228 -14.032411 11 C s 44 10.751470 2 C px 73 4.962253 3 C px 45 4.706852 2 C py 192 4.448026 9 C pz 74 3.659682 3 C py Vector 93 Occ=0.000000D+00 E= 3.029876D-01 MO Center= -6.9D-01, -3.7D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 13.945458 11 C s 43 11.882057 2 C s 140 -11.006746 6 C s 75 7.978014 3 C pz 72 -7.779671 3 C s 102 7.777693 4 C px 189 -7.812714 9 C s 286 7.758808 13 N s 120 5.812194 5 H s 230 5.716072 11 C py Vector 94 Occ=0.000000D+00 E= 3.121321D-01 MO Center= 1.6D+00, 1.3D-01, 7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 20.179208 9 C s 72 16.851277 3 C s 43 -16.240267 2 C s 228 -15.518173 11 C s 229 9.678889 11 C px 192 7.468812 9 C pz 73 6.525930 3 C px 230 -4.995688 11 C py 140 -4.934870 6 C s 14 -4.584635 1 O s Vector 95 Occ=0.000000D+00 E= 3.140690D-01 MO Center= -3.2D-01, -9.0D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 17.388456 11 C s 43 15.478800 2 C s 189 -12.764060 9 C s 72 -12.342446 3 C s 289 7.889079 13 N pz 75 7.521898 3 C pz 190 -6.729230 9 C px 97 -5.663734 4 C s 120 5.613973 5 H s 231 -5.637595 11 C pz Vector 96 Occ=0.000000D+00 E= 3.209334D-01 MO Center= -2.8D-02, 8.2D-01, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -28.716935 9 C s 140 26.282025 6 C s 72 -12.481533 3 C s 230 -10.307761 11 C py 44 -9.089277 2 C px 190 8.174693 9 C px 287 7.184756 13 N px 43 6.977774 2 C s 141 6.043381 6 C px 74 -5.776827 3 C py Vector 97 Occ=0.000000D+00 E= 3.257065D-01 MO Center= -1.0D-02, -2.0D-01, 6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 26.992079 6 C s 228 -20.954705 11 C s 43 -15.911950 2 C s 190 14.494468 9 C px 231 10.800779 11 C pz 230 -10.299186 11 C py 191 -8.606731 9 C py 143 -8.263391 6 C pz 101 -7.640843 4 C s 72 6.124196 3 C s Vector 98 Occ=0.000000D+00 E= 3.300944D-01 MO Center= 3.9D-01, -1.4D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.427044 9 C s 72 9.686889 3 C s 44 7.332381 2 C px 75 5.860142 3 C pz 229 -4.999937 11 C px 140 -4.935828 6 C s 43 -4.604189 2 C s 373 -4.539274 17 H s 228 -4.449586 11 C s 372 -3.612624 17 H s Vector 99 Occ=0.000000D+00 E= 3.371172D-01 MO Center= 1.1D+00, 9.4D-02, 5.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 26.666003 11 C s 43 24.300590 2 C s 189 -22.043974 9 C s 72 -19.106235 3 C s 231 -16.094722 11 C pz 140 -12.044160 6 C s 46 11.143933 2 C pz 190 -9.178909 9 C px 230 8.306130 11 C py 73 -7.188273 3 C px Vector 100 Occ=0.000000D+00 E= 3.459681D-01 MO Center= 5.2D-01, 4.9D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 17.867622 6 C s 228 -11.796337 11 C s 257 9.951216 12 O s 43 -7.424629 2 C s 230 -7.320265 11 C py 97 6.900596 4 C s 190 6.822854 9 C px 382 -5.684654 18 H s 231 5.542515 11 C pz 72 5.494911 3 C s Vector 101 Occ=0.000000D+00 E= 3.477901D-01 MO Center= -3.6D-01, -5.0D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.181302 9 C s 228 -9.400048 11 C s 43 -9.185739 2 C s 315 8.800359 14 O s 75 -7.948921 3 C pz 287 -7.349987 13 N px 104 6.956699 4 C pz 74 6.707239 3 C py 72 5.224767 3 C s 229 4.597178 11 C px Vector 102 Occ=0.000000D+00 E= 3.631394D-01 MO Center= 3.4D-01, 8.9D-01, -4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 17.682026 6 C s 286 -17.070035 13 N s 192 -11.374947 9 C pz 315 8.641280 14 O s 189 -7.547999 9 C s 208 -7.063333 10 H s 257 -6.619083 12 O s 143 6.116186 6 C pz 141 5.490343 6 C px 159 5.206567 7 H s Vector 103 Occ=0.000000D+00 E= 3.802861D-01 MO Center= -4.4D-01, -7.0D-02, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 30.006730 13 N s 140 14.893786 6 C s 315 -13.770714 14 O s 72 -10.531642 3 C s 189 -10.043262 9 C s 344 -10.027806 15 O s 44 -9.147755 2 C px 104 8.810327 4 C pz 192 -8.566375 9 C pz 229 6.798580 11 C px Vector 104 Occ=0.000000D+00 E= 3.850562D-01 MO Center= 2.4D-01, 3.1D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.975909 11 C s 43 9.807194 2 C s 140 -9.214347 6 C s 189 -8.959760 9 C s 185 -7.139030 9 C s 230 6.895086 11 C py 14 6.504850 1 O s 190 -5.720790 9 C px 68 5.532466 3 C s 72 -5.503139 3 C s Vector 105 Occ=0.000000D+00 E= 3.895462D-01 MO Center= 8.9D-01, 2.1D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -20.880509 9 C s 43 19.590710 2 C s 228 19.335116 11 C s 72 -14.371093 3 C s 14 -9.761697 1 O s 286 -8.394906 13 N s 230 7.302125 11 C py 257 -7.262893 12 O s 140 6.474341 6 C s 229 -6.146771 11 C px Vector 106 Occ=0.000000D+00 E= 3.913329D-01 MO Center= -2.4D-01, 4.1D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -15.686824 9 C s 140 15.452760 6 C s 286 -10.693802 13 N s 43 8.436458 2 C s 72 -7.700518 3 C s 73 -7.611041 3 C px 192 -6.770059 9 C pz 102 6.358530 4 C px 228 6.314116 11 C s 104 -6.029342 4 C pz Vector 107 Occ=0.000000D+00 E= 4.158018D-01 MO Center= -8.1D-02, 2.6D-01, 7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.095916 13 N s 344 -12.954391 15 O s 287 -6.385834 13 N px 189 5.652330 9 C s 228 -5.461463 11 C s 39 5.294959 2 C s 43 -5.095329 2 C s 229 4.505873 11 C px 185 4.457311 9 C s 72 3.871311 3 C s Vector 108 Occ=0.000000D+00 E= 4.369312D-01 MO Center= -2.6D-01, 1.5D-01, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.530180 13 N s 189 10.120651 9 C s 228 -10.066198 11 C s 43 -8.755429 2 C s 224 -6.942435 11 C s 72 6.898257 3 C s 68 -6.582627 3 C s 344 -6.452382 15 O s 104 5.940038 4 C pz 73 5.905566 3 C px Vector 109 Occ=0.000000D+00 E= 4.411885D-01 MO Center= 4.4D-01, 3.6D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 12.478299 11 C s 140 -11.339658 6 C s 286 -10.175815 13 N s 68 -9.238631 3 C s 257 -8.734924 12 O s 43 7.663177 2 C s 230 6.731388 11 C py 190 -6.315279 9 C px 185 5.822981 9 C s 14 4.782010 1 O s Vector 110 Occ=0.000000D+00 E= 4.520905D-01 MO Center= -6.5D-01, -7.7D-01, -8.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 21.776119 15 O s 189 21.339518 9 C s 286 -15.554597 13 N s 140 -14.889832 6 C s 72 14.028928 3 C s 287 14.041014 13 N px 43 -13.545391 2 C s 315 -12.630238 14 O s 228 -10.009468 11 C s 45 6.869280 2 C py Vector 111 Occ=0.000000D+00 E= 4.638055D-01 MO Center= -4.0D-01, 5.0D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 32.191456 9 C s 43 -19.614741 2 C s 72 18.739903 3 C s 228 -17.283606 11 C s 140 -12.869831 6 C s 44 9.267763 2 C px 344 -8.161194 15 O s 315 7.993004 14 O s 287 -7.900758 13 N px 185 -6.900248 9 C s Vector 112 Occ=0.000000D+00 E= 4.828988D-01 MO Center= -2.3D-01, 1.7D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 12.714559 14 O s 39 -10.695494 2 C s 287 -9.952301 13 N px 344 -9.968158 15 O s 140 -9.777642 6 C s 68 5.435472 3 C s 288 -5.393507 13 N py 224 -4.299359 11 C s 190 -4.107010 9 C px 229 -3.863974 11 C px Vector 113 Occ=0.000000D+00 E= 4.933923D-01 MO Center= -5.1D-01, 2.2D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 21.569970 6 C s 189 -16.462716 9 C s 72 -8.285211 3 C s 97 6.661087 4 C s 39 5.851025 2 C s 44 -5.603900 2 C px 68 -5.288691 3 C s 190 4.780184 9 C px 185 4.252885 9 C s 101 -4.044929 4 C s Vector 114 Occ=0.000000D+00 E= 5.023009D-01 MO Center= 3.4D-01, 1.1D+00, 3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 25.804317 9 C s 228 -23.753822 11 C s 43 -23.115134 2 C s 72 19.755763 3 C s 185 -9.091911 9 C s 230 -6.790822 11 C py 231 6.594127 11 C pz 73 6.442331 3 C px 140 6.121324 6 C s 229 5.976459 11 C px Vector 115 Occ=0.000000D+00 E= 5.051503D-01 MO Center= -2.3D-01, -2.8D-01, 4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.050762 11 C s 224 -7.904977 11 C s 43 7.853101 2 C s 189 -7.704989 9 C s 72 -6.104714 3 C s 69 5.312112 3 C px 344 4.972080 15 O s 14 -4.596765 1 O s 68 4.217866 3 C s 229 -4.201053 11 C px Vector 116 Occ=0.000000D+00 E= 5.061373D-01 MO Center= 4.6D-02, 6.6D-01, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -24.959079 9 C s 140 24.351229 6 C s 72 -12.046600 3 C s 43 9.102347 2 C s 68 7.372678 3 C s 44 -7.142413 2 C px 190 7.089786 9 C px 192 -6.963943 9 C pz 315 6.216946 14 O s 136 5.351426 6 C s Vector 117 Occ=0.000000D+00 E= 5.223037D-01 MO Center= -2.8D-01, 9.9D-01, 5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.763961 9 C s 140 -9.141050 6 C s 136 8.922139 6 C s 43 -7.266407 2 C s 72 7.159457 3 C s 224 -6.191720 11 C s 228 -6.015187 11 C s 185 -5.176501 9 C s 39 4.945560 2 C s 315 4.151474 14 O s Vector 118 Occ=0.000000D+00 E= 5.293179D-01 MO Center= 2.3D-01, 6.2D-01, 7.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 12.668455 9 C s 43 -10.509410 2 C s 228 -9.524856 11 C s 72 9.401278 3 C s 224 7.800217 11 C s 97 7.621705 4 C s 68 -5.812888 3 C s 140 -4.803960 6 C s 39 -4.130098 2 C s 136 4.055969 6 C s Vector 119 Occ=0.000000D+00 E= 5.442209D-01 MO Center= 7.2D-01, 2.0D-01, 5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.355802 9 C s 140 -4.171211 6 C s 382 3.998213 18 H s 72 3.957184 3 C s 286 -3.586951 13 N s 14 -3.238812 1 O s 41 -2.560791 2 C py 68 -2.398169 3 C s 97 2.391157 4 C s 229 -2.319688 11 C px Vector 120 Occ=0.000000D+00 E= 5.519336D-01 MO Center= -9.4D-01, 9.1D-01, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 20.670705 6 C s 190 8.085737 9 C px 228 -7.880660 11 C s 97 7.682177 4 C s 136 -5.497054 6 C s 189 -5.373292 9 C s 231 4.753529 11 C pz 230 -4.079681 11 C py 43 -3.803471 2 C s 141 2.944378 6 C px Vector 121 Occ=0.000000D+00 E= 5.611759D-01 MO Center= -2.2D-01, 7.0D-01, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 14.478923 11 C s 43 12.491286 2 C s 140 -12.100691 6 C s 189 -11.379179 9 C s 72 -10.648150 3 C s 136 8.415972 6 C s 190 -7.235769 9 C px 39 6.649715 2 C s 191 6.145902 9 C py 286 6.136741 13 N s Vector 122 Occ=0.000000D+00 E= 5.638462D-01 MO Center= 2.7D-01, -9.3D-01, 5.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.155514 13 N s 97 -8.404302 4 C s 185 6.013334 9 C s 344 -5.231168 15 O s 282 4.963688 13 N s 73 3.889595 3 C px 104 3.874375 4 C pz 44 -3.759841 2 C px 362 -3.331393 16 H s 287 -3.107599 13 N px Vector 123 Occ=0.000000D+00 E= 5.642155D-01 MO Center= -2.5D-01, 8.2D-02, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.606117 4 C s 189 -11.619092 9 C s 43 8.236520 2 C s 228 8.091191 11 C s 286 -7.680177 13 N s 72 -6.498961 3 C s 140 6.312009 6 C s 68 -5.527439 3 C s 136 5.350144 6 C s 289 -3.987903 13 N pz Vector 124 Occ=0.000000D+00 E= 5.806468D-01 MO Center= -5.7D-02, 5.0D-01, 5.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 19.270369 9 C s 140 -17.293852 6 C s 72 10.511640 3 C s 43 -9.446394 2 C s 39 7.910571 2 C s 136 -7.636615 6 C s 228 -6.192373 11 C s 44 5.236389 2 C px 286 -4.943237 13 N s 68 -4.776950 3 C s Vector 125 Occ=0.000000D+00 E= 5.850969D-01 MO Center= 2.5D-01, 1.5D+00, 2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 24.342515 6 C s 189 -16.522482 9 C s 72 -7.991004 3 C s 190 6.581103 9 C px 44 -6.287725 2 C px 382 5.373193 18 H s 231 5.248194 11 C pz 185 4.815950 9 C s 224 4.505766 11 C s 97 -4.331173 4 C s Vector 126 Occ=0.000000D+00 E= 5.891983D-01 MO Center= 2.7D-01, 2.3D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 25.119591 9 C s 140 -19.925295 6 C s 72 15.104769 3 C s 224 -10.775192 11 C s 43 -9.611768 2 C s 286 -7.450830 13 N s 39 5.645799 2 C s 228 -5.430101 11 C s 344 5.317307 15 O s 45 5.200548 2 C py Vector 127 Occ=0.000000D+00 E= 6.125415D-01 MO Center= 1.2D-02, -6.8D-02, 5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -10.075333 9 C s 43 9.199346 2 C s 228 9.116472 11 C s 72 -6.627534 3 C s 287 -4.246423 13 N px 230 3.769023 11 C py 362 -3.691240 16 H s 73 -3.663695 3 C px 315 3.439454 14 O s 192 -3.377437 9 C pz Vector 128 Occ=0.000000D+00 E= 6.154263D-01 MO Center= -3.2D-01, 8.0D-01, 3.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.483146 2 C s 315 -3.275347 14 O s 287 3.204071 13 N px 344 2.792618 15 O s 185 -2.751083 9 C s 282 2.484496 13 N s 68 2.448400 3 C s 288 2.321976 13 N py 189 -2.211595 9 C s 229 1.818726 11 C px Vector 129 Occ=0.000000D+00 E= 6.301521D-01 MO Center= 4.7D-01, 5.1D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.301028 2 C s 228 -7.829359 11 C s 43 -7.062904 2 C s 229 6.799360 11 C px 68 -5.441956 3 C s 207 4.843261 10 H s 230 -4.694324 11 C py 362 3.913912 16 H s 192 3.800599 9 C pz 75 -3.628637 3 C pz Vector 130 Occ=0.000000D+00 E= 6.464794D-01 MO Center= -1.1D-01, 8.7D-01, 2.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.251190 9 C s 43 -10.210537 2 C s 228 -9.749949 11 C s 72 9.133404 3 C s 39 6.346174 2 C s 224 -6.272172 11 C s 68 -5.850054 3 C s 75 -4.794929 3 C pz 185 4.256553 9 C s 286 -3.863687 13 N s Vector 131 Occ=0.000000D+00 E= 6.526603D-01 MO Center= -1.0D-01, 2.2D-01, 3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.922553 6 C s 189 -9.746483 9 C s 224 9.470081 11 C s 97 7.604090 4 C s 190 5.732997 9 C px 40 4.101809 2 C px 45 -3.900506 2 C py 39 -3.866598 2 C s 44 -3.769751 2 C px 68 3.748292 3 C s Vector 132 Occ=0.000000D+00 E= 6.603610D-01 MO Center= 3.1D-01, 1.2D+00, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 19.749021 9 C s 224 -15.460711 11 C s 43 -11.460820 2 C s 72 11.392103 3 C s 140 -10.226174 6 C s 228 -9.682250 11 C s 39 7.215920 2 C s 68 -6.980700 3 C s 73 5.230496 3 C px 257 5.138698 12 O s Vector 133 Occ=0.000000D+00 E= 6.622176D-01 MO Center= -9.6D-01, -1.1D+00, 9.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 13.108710 13 N s 75 -9.499911 3 C pz 104 8.851781 4 C pz 228 -8.535680 11 C s 73 7.546323 3 C px 74 7.451067 3 C py 43 -7.354106 2 C s 189 7.282480 9 C s 185 -6.490609 9 C s 102 -6.440603 4 C px Vector 134 Occ=0.000000D+00 E= 6.783478D-01 MO Center= -2.7D-01, 1.8D-01, 4.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 24.946235 6 C s 189 -14.705744 9 C s 224 -13.885603 11 C s 185 10.675899 9 C s 39 10.271409 2 C s 190 6.856344 9 C px 231 6.191531 11 C pz 97 5.904183 4 C s 45 -5.452899 2 C py 44 -5.223295 2 C px Vector 135 Occ=0.000000D+00 E= 6.862874D-01 MO Center= 4.5D-01, 4.8D-02, 8.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.172809 2 C s 68 -9.322895 3 C s 185 -8.069526 9 C s 286 -6.930435 13 N s 315 5.748076 14 O s 224 -5.489300 11 C s 136 4.611014 6 C s 102 4.437185 4 C px 226 3.817353 11 C py 287 -3.764155 13 N px Vector 136 Occ=0.000000D+00 E= 6.939859D-01 MO Center= -2.2D-01, 2.0D-01, 5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 18.657217 6 C s 68 -11.162247 3 C s 97 10.074063 4 C s 228 -9.329210 11 C s 190 7.611469 9 C px 224 7.031562 11 C s 43 -5.611841 2 C s 231 5.117295 11 C pz 191 -4.484040 9 C py 136 -4.278913 6 C s Vector 137 Occ=0.000000D+00 E= 7.017805D-01 MO Center= -3.8D-01, 1.9D+00, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 12.916994 9 C pz 140 -10.924508 6 C s 143 -9.142447 6 C pz 208 6.880882 10 H s 207 6.546744 10 H s 189 6.311750 9 C s 43 -6.231091 2 C s 169 5.989848 8 H s 168 5.573667 8 H s 159 -5.444437 7 H s Vector 138 Occ=0.000000D+00 E= 7.043131D-01 MO Center= -1.1D-01, 5.3D-01, -5.3D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 5.055888 13 N s 192 -4.983038 9 C pz 225 -4.815536 11 C px 315 -4.827953 14 O s 75 4.752116 3 C pz 257 4.419904 12 O s 69 3.356158 3 C px 100 3.240291 4 C pz 287 3.135775 13 N px 143 3.111310 6 C pz Vector 139 Occ=0.000000D+00 E= 7.201116D-01 MO Center= -4.3D-01, 6.0D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.303424 9 C s 228 -13.306476 11 C s 43 -13.101675 2 C s 136 -9.954113 6 C s 72 9.136694 3 C s 97 -8.145778 4 C s 186 -5.201686 9 C px 75 -4.389811 3 C pz 230 -4.125400 11 C py 14 3.999939 1 O s Vector 140 Occ=0.000000D+00 E= 7.293157D-01 MO Center= -7.2D-01, -3.6D-01, -3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.984624 13 N s 68 11.649631 3 C s 282 -9.646684 13 N s 140 9.578675 6 C s 97 -8.762690 4 C s 75 6.463712 3 C pz 190 5.808633 9 C px 136 -5.406104 6 C s 289 4.290872 13 N pz 143 -3.987762 6 C pz Vector 141 Occ=0.000000D+00 E= 7.517317D-01 MO Center= -5.8D-01, -2.5D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -6.986626 6 C s 39 6.777865 2 C s 136 4.318992 6 C s 315 -3.949946 14 O s 68 -3.653671 3 C s 224 -3.576399 11 C s 191 3.091967 9 C py 190 -3.040962 9 C px 40 -2.982371 2 C px 143 2.892836 6 C pz Vector 142 Occ=0.000000D+00 E= 7.542648D-01 MO Center= -2.5D-01, 1.6D-01, 7.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.402789 9 C s 43 -10.853122 2 C s 228 -9.808530 11 C s 185 9.225479 9 C s 72 9.087413 3 C s 136 -8.844305 6 C s 39 -6.755369 2 C s 140 -6.157215 6 C s 226 -3.527455 11 C py 42 3.246957 2 C pz Vector 143 Occ=0.000000D+00 E= 7.691755D-01 MO Center= -2.7D-02, 2.2D-01, 4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.831051 4 C s 189 13.342445 9 C s 68 -10.663835 3 C s 72 8.531177 3 C s 43 -7.934820 2 C s 286 -6.845521 13 N s 228 -6.256073 11 C s 69 5.995803 3 C px 136 -5.919397 6 C s 140 -5.657200 6 C s Vector 144 Occ=0.000000D+00 E= 7.734852D-01 MO Center= 7.4D-02, -5.0D-01, 5.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.394148 4 C s 189 7.046132 9 C s 43 -6.590260 2 C s 68 -6.216854 3 C s 228 -6.068896 11 C s 39 -5.981483 2 C s 72 5.522107 3 C s 286 -4.580084 13 N s 282 -4.366353 13 N s 40 -3.228798 2 C px Vector 145 Occ=0.000000D+00 E= 7.862750D-01 MO Center= 6.5D-02, 1.8D-01, 5.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 8.797319 9 C s 97 8.560203 4 C s 140 -6.706561 6 C s 69 6.425540 3 C px 39 -5.933893 2 C s 72 5.791379 3 C s 40 5.284853 2 C px 43 -4.858043 2 C s 286 -4.826885 13 N s 70 3.797490 3 C py Vector 146 Occ=0.000000D+00 E= 8.194355D-01 MO Center= -2.2D-01, 1.8D-01, 7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.530405 11 C s 41 -4.086907 2 C py 39 -3.561544 2 C s 226 -2.909738 11 C py 286 2.555235 13 N s 69 -2.266886 3 C px 42 2.057325 2 C pz 73 2.013652 3 C px 104 1.955584 4 C pz 140 1.900851 6 C s Vector 147 Occ=0.000000D+00 E= 8.322439D-01 MO Center= -5.0D-01, 1.3D-01, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.742713 11 C s 226 -6.566980 11 C py 41 -6.525963 2 C py 140 -6.358598 6 C s 227 4.994972 11 C pz 69 -4.938026 3 C px 286 -4.847035 13 N s 39 -4.665793 2 C s 40 -4.681203 2 C px 189 3.595794 9 C s Vector 148 Occ=0.000000D+00 E= 8.583031D-01 MO Center= 5.8D-02, 3.0D-02, -6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.001475 13 N s 228 -7.445975 11 C s 140 6.276719 6 C s 185 -5.624864 9 C s 68 5.585863 3 C s 43 -5.539384 2 C s 315 -4.537646 14 O s 190 4.258534 9 C px 231 4.057613 11 C pz 230 -3.758802 11 C py Vector 149 Occ=0.000000D+00 E= 8.724799D-01 MO Center= 1.9D-01, 4.2D-01, -2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 11.088765 11 C s 224 10.094927 11 C s 43 9.743348 2 C s 189 -9.647905 9 C s 97 -8.464432 4 C s 257 -8.010624 12 O s 72 -7.885620 3 C s 140 -6.072563 6 C s 68 4.981707 3 C s 230 4.894954 11 C py Vector 150 Occ=0.000000D+00 E= 8.858385D-01 MO Center= 4.1D-01, -4.4D-01, 5.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.084279 9 C s 282 6.104992 13 N s 228 5.754290 11 C s 43 5.366794 2 C s 189 -5.317462 9 C s 39 -5.148694 2 C s 97 -4.725860 4 C s 72 -4.672872 3 C s 225 4.127542 11 C px 230 3.934666 11 C py Vector 151 Occ=0.000000D+00 E= 8.929614D-01 MO Center= -1.1D-01, -2.9D-01, 5.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 15.686066 13 N s 189 13.369858 9 C s 140 -8.723883 6 C s 228 -8.032729 11 C s 43 -7.895674 2 C s 72 6.416021 3 C s 97 -5.980248 4 C s 315 -5.933717 14 O s 41 -5.622490 2 C py 192 4.735583 9 C pz Vector 152 Occ=0.000000D+00 E= 9.012609D-01 MO Center= 1.2D-01, 3.5D-01, 5.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.627152 3 C s 189 6.997302 9 C s 39 -6.731682 2 C s 97 -5.460958 4 C s 14 -5.235560 1 O s 72 5.227866 3 C s 224 5.103209 11 C s 43 -5.061817 2 C s 228 -4.694113 11 C s 282 3.702479 13 N s Vector 153 Occ=0.000000D+00 E= 9.123917D-01 MO Center= -4.1D-01, 2.9D-01, 1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.643829 11 C s 286 5.538065 13 N s 136 5.180006 6 C s 188 -4.402961 9 C pz 140 3.876212 6 C s 257 -3.383013 12 O s 41 -3.329047 2 C py 185 -2.732755 9 C s 207 -2.592904 10 H s 14 -2.533590 1 O s Vector 154 Occ=0.000000D+00 E= 9.232957D-01 MO Center= 1.4D-01, 5.5D-01, -8.8D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.855384 3 C s 226 8.078727 11 C py 40 7.713314 2 C px 228 -6.622779 11 C s 185 -6.470533 9 C s 227 -6.113960 11 C pz 43 -5.711205 2 C s 41 5.543961 2 C py 39 5.090833 2 C s 189 4.914751 9 C s Vector 155 Occ=0.000000D+00 E= 9.346947D-01 MO Center= -2.4D-01, -2.1D-01, -1.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 13.918360 9 C s 140 -10.145475 6 C s 72 8.826752 3 C s 286 -7.439085 13 N s 43 -7.109655 2 C s 97 -6.816581 4 C s 224 6.163121 11 C s 315 5.966358 14 O s 69 -4.973065 3 C px 228 -4.805607 11 C s Vector 156 Occ=0.000000D+00 E= 9.690273D-01 MO Center= -3.5D-02, 2.5D-01, 3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 4.738937 6 C s 40 -3.775916 2 C px 185 -3.718041 9 C s 68 -3.633872 3 C s 39 3.535815 2 C s 224 2.948447 11 C s 140 2.842761 6 C s 189 -2.645948 9 C s 41 -2.289457 2 C py 75 2.174695 3 C pz Vector 157 Occ=0.000000D+00 E= 9.830716D-01 MO Center= 4.4D-01, 3.2D-01, 5.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.827589 2 C s 97 8.489368 4 C s 140 7.230603 6 C s 71 5.811838 3 C pz 189 -5.788980 9 C s 224 -5.410098 11 C s 282 -4.819412 13 N s 226 4.752002 11 C py 42 -4.126219 2 C pz 41 3.816195 2 C py Vector 158 Occ=0.000000D+00 E= 9.876209D-01 MO Center= 1.1D-01, 5.6D-01, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 16.316892 9 C s 39 -11.897100 2 C s 43 -11.189868 2 C s 72 10.372513 3 C s 228 -9.532589 11 C s 140 -7.721609 6 C s 185 -4.335069 9 C s 45 4.151519 2 C py 192 3.357970 9 C pz 230 -3.293216 11 C py Vector 159 Occ=0.000000D+00 E= 1.007269D+00 MO Center= 4.3D-01, 1.4D-01, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 13.656846 6 C s 185 -6.506015 9 C s 68 6.237079 3 C s 228 -6.188702 11 C s 190 5.058513 9 C px 225 -4.566600 11 C px 40 4.488797 2 C px 14 -4.080375 1 O s 230 -4.085608 11 C py 227 -3.919562 11 C pz Vector 160 Occ=0.000000D+00 E= 1.018593D+00 MO Center= -2.2D-01, 5.3D-01, -6.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 8.923760 9 C s 286 -6.710714 13 N s 68 -6.125178 3 C s 315 5.687487 14 O s 40 -4.945400 2 C px 39 -4.792991 2 C s 140 4.672985 6 C s 226 -3.829688 11 C py 41 -3.685173 2 C py 227 2.918067 11 C pz Vector 161 Occ=0.000000D+00 E= 1.025068D+00 MO Center= -3.1D-01, 2.4D-01, 4.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 7.778550 6 C s 228 -4.921811 11 C s 226 -4.671083 11 C py 10 3.703021 1 O s 230 -3.673034 11 C py 257 3.495310 12 O s 41 -3.388920 2 C py 190 3.320838 9 C px 43 -3.020952 2 C s 231 3.024794 11 C pz Vector 162 Occ=0.000000D+00 E= 1.041415D+00 MO Center= 1.2D-01, -2.7D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.437390 11 C s 43 7.692312 2 C s 257 -6.974815 12 O s 185 5.767892 9 C s 39 5.183050 2 C s 344 -4.904774 15 O s 230 4.793272 11 C py 189 -4.718778 9 C s 225 4.081939 11 C px 140 -3.909928 6 C s Vector 163 Occ=0.000000D+00 E= 1.051183D+00 MO Center= 1.3D-01, -3.0D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.916404 3 C s 40 9.342067 2 C px 189 -7.403887 9 C s 140 6.900614 6 C s 286 6.917151 13 N s 225 -5.757654 11 C px 72 -5.618740 3 C s 185 -5.585435 9 C s 69 5.136786 3 C px 41 4.908392 2 C py Vector 164 Occ=0.000000D+00 E= 1.066967D+00 MO Center= -2.9D-01, -1.7D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.052836 3 C s 228 4.990636 11 C s 257 -4.988171 12 O s 41 4.697471 2 C py 189 -4.564027 9 C s 282 -4.291451 13 N s 43 3.848556 2 C s 72 -3.585179 3 C s 185 -3.322258 9 C s 230 3.250221 11 C py Vector 165 Occ=0.000000D+00 E= 1.075464D+00 MO Center= -3.6D-01, -2.5D-01, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.088506 6 C s 189 -5.987996 9 C s 253 -5.295925 12 O s 257 4.864624 12 O s 286 -4.031206 13 N s 315 3.905572 14 O s 190 3.779284 9 C px 230 -3.670690 11 C py 97 -3.125387 4 C s 228 -2.815728 11 C s Vector 166 Occ=0.000000D+00 E= 1.077492D+00 MO Center= -5.6D-01, -4.1D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.667675 3 C s 140 7.231991 6 C s 344 -6.209029 15 O s 257 4.832882 12 O s 286 3.944984 13 N s 40 3.640606 2 C px 190 2.991543 9 C px 189 -2.935671 9 C s 253 -2.950197 12 O s 224 -2.929889 11 C s Vector 167 Occ=0.000000D+00 E= 1.080253D+00 MO Center= -1.7D-01, -3.3D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -6.383133 15 O s 286 6.306561 13 N s 97 4.489889 4 C s 315 -4.475782 14 O s 136 -3.688474 6 C s 257 -3.097747 12 O s 46 -2.867216 2 C pz 44 -2.661430 2 C px 226 2.527675 11 C py 311 2.476340 14 O s Vector 168 Occ=0.000000D+00 E= 1.095883D+00 MO Center= 8.9D-02, -1.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 10.748380 6 C s 229 5.809979 11 C px 228 -5.494138 11 C s 39 -5.452420 2 C s 136 5.368374 6 C s 224 5.140914 11 C s 185 -4.607346 9 C s 315 4.629763 14 O s 43 -4.489611 2 C s 231 4.408301 11 C pz Vector 169 Occ=0.000000D+00 E= 1.108044D+00 MO Center= 3.2D-01, 4.5D-04, 9.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -10.812172 3 C s 39 10.658864 2 C s 189 4.426770 9 C s 40 -4.356540 2 C px 315 4.118954 14 O s 311 3.625589 14 O s 283 -3.361449 13 N px 282 -3.332712 13 N s 72 2.980734 3 C s 286 -2.565410 13 N s Vector 170 Occ=0.000000D+00 E= 1.112065D+00 MO Center= 3.6D-01, 2.5D-01, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.951239 1 O s 286 3.568961 13 N s 14 -3.301960 1 O s 344 -3.075369 15 O s 68 -3.000445 3 C s 257 2.946470 12 O s 224 -2.845891 11 C s 228 -2.395266 11 C s 282 2.280612 13 N s 231 2.231332 11 C pz Vector 171 Occ=0.000000D+00 E= 1.123637D+00 MO Center= 1.1D-01, -1.7D-01, 3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.716607 13 N s 68 -6.971616 3 C s 344 -6.744857 15 O s 228 -5.641011 11 C s 43 -5.012928 2 C s 282 4.952047 13 N s 185 4.480632 9 C s 189 4.398462 9 C s 229 4.094354 11 C px 224 -3.329324 11 C s Vector 172 Occ=0.000000D+00 E= 1.126808D+00 MO Center= -4.7D-01, 4.7D-01, -5.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -7.379618 15 O s 286 7.073129 13 N s 39 5.942447 2 C s 224 4.853484 11 C s 68 -4.747031 3 C s 69 -4.031145 3 C px 287 -3.743666 13 N px 40 -3.669980 2 C px 136 3.236547 6 C s 41 -3.194908 2 C py Vector 173 Occ=0.000000D+00 E= 1.129629D+00 MO Center= 4.8D-01, 2.7D-01, 4.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.012921 9 C s 43 -10.983616 2 C s 228 -10.927514 11 C s 72 10.332892 3 C s 185 -5.958741 9 C s 68 -5.818126 3 C s 44 4.493821 2 C px 230 -4.355645 11 C py 282 -3.946307 13 N s 39 3.571293 2 C s Vector 174 Occ=0.000000D+00 E= 1.145637D+00 MO Center= -1.5D-01, -5.6D-02, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -7.027425 13 N s 140 6.819625 6 C s 344 6.695497 15 O s 311 -6.237383 14 O s 228 -5.953114 11 C s 43 -5.744094 2 C s 224 5.028367 11 C s 72 4.652609 3 C s 282 4.575748 13 N s 283 4.252777 13 N px Vector 175 Occ=0.000000D+00 E= 1.151031D+00 MO Center= 1.5D-01, 5.7D-03, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 14.841497 9 C s 43 -11.163326 2 C s 228 -10.990504 11 C s 72 10.150196 3 C s 344 -8.689789 15 O s 39 -7.350929 2 C s 286 6.105327 13 N s 287 -5.593348 13 N px 185 -4.893613 9 C s 73 4.722275 3 C px Vector 176 Occ=0.000000D+00 E= 1.161272D+00 MO Center= 4.2D-01, 4.1D-02, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 18.756777 9 C s 43 -12.576516 2 C s 72 11.614521 3 C s 228 -11.468684 11 C s 224 -9.173410 11 C s 140 -7.691857 6 C s 68 -5.262966 3 C s 315 -4.995574 14 O s 39 4.702437 2 C s 344 4.674185 15 O s Vector 177 Occ=0.000000D+00 E= 1.176524D+00 MO Center= -2.3D-01, -7.4D-01, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.923823 6 C s 315 -5.650461 14 O s 228 -3.916192 11 C s 97 3.764173 4 C s 286 3.555310 13 N s 282 3.434110 13 N s 136 2.874279 6 C s 43 -2.748896 2 C s 289 -2.419109 13 N pz 68 -2.259937 3 C s Vector 178 Occ=0.000000D+00 E= 1.190530D+00 MO Center= 6.9D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 13.534113 11 C s 43 12.596497 2 C s 189 -12.133166 9 C s 72 -9.160547 3 C s 224 -8.046296 11 C s 286 -7.028815 13 N s 229 -5.244367 11 C px 231 -4.750748 11 C pz 230 4.096990 11 C py 10 3.982278 1 O s Vector 179 Occ=0.000000D+00 E= 1.194038D+00 MO Center= -1.1D-01, -1.7D-01, -3.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.865337 3 C s 40 6.907063 2 C px 344 -6.808758 15 O s 224 -6.744520 11 C s 10 -4.410158 1 O s 253 4.343138 12 O s 225 -3.955620 11 C px 287 -3.742366 13 N px 140 -3.593534 6 C s 315 3.586084 14 O s Vector 180 Occ=0.000000D+00 E= 1.201572D+00 MO Center= 5.9D-02, -2.8D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 8.820808 14 O s 224 7.915169 11 C s 286 -7.886636 13 N s 41 -6.752785 2 C py 69 -5.718919 3 C px 140 -5.137792 6 C s 42 4.638356 2 C pz 189 4.498698 9 C s 287 -4.403780 13 N px 10 -4.065405 1 O s Vector 181 Occ=0.000000D+00 E= 1.214405D+00 MO Center= 4.5D-04, 7.2D-01, -3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 8.888324 14 O s 189 -7.453028 9 C s 228 6.564608 11 C s 286 -5.968838 13 N s 43 5.575016 2 C s 72 -4.791068 3 C s 68 -4.560998 3 C s 186 4.407245 9 C px 287 -4.293575 13 N px 97 3.930325 4 C s Vector 182 Occ=0.000000D+00 E= 1.223041D+00 MO Center= 2.7D-01, 1.8D-01, -1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.619190 13 N s 315 -9.465338 14 O s 68 -6.098380 3 C s 185 5.795865 9 C s 311 5.626864 14 O s 41 -4.098237 2 C py 226 -3.754705 11 C py 40 -3.653823 2 C px 227 3.658590 11 C pz 44 -3.347260 2 C px Vector 183 Occ=0.000000D+00 E= 1.237571D+00 MO Center= -6.2D-01, -2.8D-01, -3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 11.717228 15 O s 224 8.519225 11 C s 287 7.634482 13 N px 140 7.525527 6 C s 225 -7.062005 11 C px 315 -6.775367 14 O s 185 -6.479044 9 C s 189 -5.920811 9 C s 340 -5.463677 15 O s 286 -5.209117 13 N s Vector 184 Occ=0.000000D+00 E= 1.247324D+00 MO Center= -1.3D-01, 2.0D-02, -3.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 15.913559 9 C s 315 -11.826197 14 O s 43 -9.426886 2 C s 72 8.946030 3 C s 228 -8.444835 11 C s 344 7.164265 15 O s 287 7.117730 13 N px 311 6.129530 14 O s 140 -6.008833 6 C s 97 -5.076792 4 C s Vector 185 Occ=0.000000D+00 E= 1.259992D+00 MO Center= -1.3D-01, -2.6D-01, 1.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.175690 3 C s 39 -8.093322 2 C s 189 7.908072 9 C s 97 -7.015524 4 C s 253 6.523516 12 O s 43 -5.652494 2 C s 72 5.494316 3 C s 228 -5.136919 11 C s 69 -4.830510 3 C px 340 -4.514638 15 O s Vector 186 Occ=0.000000D+00 E= 1.275935D+00 MO Center= 2.4D-02, 2.1D-02, 3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.826454 2 C s 68 -8.516159 3 C s 224 -4.888914 11 C s 69 -4.864342 3 C px 189 -4.373687 9 C s 140 3.605052 6 C s 70 -3.434198 3 C py 229 3.401106 11 C px 311 3.234112 14 O s 344 3.184895 15 O s Vector 187 Occ=0.000000D+00 E= 1.288595D+00 MO Center= -2.8D-01, 3.1D-01, 2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.000876 3 C s 97 -7.294643 4 C s 189 -6.964429 9 C s 39 6.085777 2 C s 43 5.393056 2 C s 344 4.961916 15 O s 228 4.819701 11 C s 72 -3.897841 3 C s 98 -3.603183 4 C px 140 3.522930 6 C s Vector 188 Occ=0.000000D+00 E= 1.308367D+00 MO Center= 4.9D-02, 1.8D-01, 9.6D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.855599 9 C s 72 6.886830 3 C s 140 -6.826696 6 C s 286 -6.414935 13 N s 224 -6.146120 11 C s 253 5.999358 12 O s 43 -5.755286 2 C s 136 -5.643523 6 C s 69 4.863906 3 C px 40 4.504114 2 C px Vector 189 Occ=0.000000D+00 E= 1.312016D+00 MO Center= -8.1D-01, 6.2D-02, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.201246 2 C s 286 10.561399 13 N s 97 -10.402879 4 C s 340 9.739445 15 O s 344 -9.615141 15 O s 140 6.671205 6 C s 69 -6.392691 3 C px 283 6.141979 13 N px 311 -5.564526 14 O s 98 -4.972686 4 C px Vector 190 Occ=0.000000D+00 E= 1.322902D+00 MO Center= 2.9D-01, 1.8D-02, 3.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 8.313698 9 C s 140 7.392679 6 C s 97 -6.848905 4 C s 68 6.787302 3 C s 189 -6.283540 9 C s 136 -5.509650 6 C s 72 -3.175875 3 C s 43 3.130323 2 C s 188 3.131024 9 C pz 98 -3.059924 4 C px Vector 191 Occ=0.000000D+00 E= 1.330785D+00 MO Center= 1.7D-01, 3.7D-01, 6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.316151 3 C s 140 9.373957 6 C s 189 -7.826144 9 C s 39 7.015810 2 C s 226 6.141012 11 C py 253 -6.131802 12 O s 344 5.720854 15 O s 41 5.499335 2 C py 340 -4.971504 15 O s 225 4.676813 11 C px Vector 192 Occ=0.000000D+00 E= 1.346318D+00 MO Center= 2.0D-01, 4.1D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -12.904642 11 C s 189 12.828747 9 C s 68 8.468559 3 C s 72 7.883065 3 C s 140 -7.824777 6 C s 43 -6.215285 2 C s 97 5.849705 4 C s 286 -4.885400 13 N s 228 -4.741362 11 C s 44 4.594159 2 C px Vector 193 Occ=0.000000D+00 E= 1.364815D+00 MO Center= -4.8D-01, -7.9D-02, 6.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.947289 11 C s 41 -5.610600 2 C py 140 5.337977 6 C s 69 -5.216706 3 C px 282 -5.120300 13 N s 340 4.088134 15 O s 40 -3.637289 2 C px 97 -3.437812 4 C s 42 3.019534 2 C pz 344 -2.905288 15 O s Vector 194 Occ=0.000000D+00 E= 1.371051D+00 MO Center= -7.3D-01, -4.1D-01, -3.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.562316 9 C s 72 7.233709 3 C s 97 6.850147 4 C s 185 -6.652011 9 C s 43 -6.570072 2 C s 228 -6.353635 11 C s 136 -5.275468 6 C s 286 -4.569749 13 N s 93 -4.161109 4 C s 39 4.022080 2 C s Vector 195 Occ=0.000000D+00 E= 1.376380D+00 MO Center= -1.4D-01, 3.0D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 19.293695 11 C s 39 -9.421178 2 C s 185 -8.619877 9 C s 225 -6.626416 11 C px 68 6.319883 3 C s 220 -4.654892 11 C s 253 4.515575 12 O s 136 -4.205878 6 C s 40 4.123621 2 C px 140 4.125018 6 C s Vector 196 Occ=0.000000D+00 E= 1.389181D+00 MO Center= -2.9D-01, 4.8D-01, 2.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 15.443891 6 C s 68 7.322061 3 C s 185 -6.656109 9 C s 224 -6.126996 11 C s 39 -5.927565 2 C s 97 5.675670 4 C s 228 5.409500 11 C s 40 5.357931 2 C px 186 5.350699 9 C px 69 5.108007 3 C px Vector 197 Occ=0.000000D+00 E= 1.403943D+00 MO Center= 4.8D-01, -1.6D-01, 4.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.250217 2 C s 136 8.040463 6 C s 189 -7.929050 9 C s 68 -7.861605 3 C s 224 -6.915334 11 C s 97 6.443961 4 C s 228 5.655693 11 C s 43 5.578987 2 C s 286 -5.302659 13 N s 72 -4.700982 3 C s Vector 198 Occ=0.000000D+00 E= 1.411085D+00 MO Center= 2.9D-02, 2.5D-02, 4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -14.042390 4 C s 39 13.734155 2 C s 286 7.932119 13 N s 140 -7.204815 6 C s 224 -6.824501 11 C s 69 -5.612355 3 C px 10 4.504489 1 O s 344 -4.214292 15 O s 40 -4.098329 2 C px 70 -3.868494 3 C py Vector 199 Occ=0.000000D+00 E= 1.433989D+00 MO Center= 1.7D-01, 2.7D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 15.704801 11 C s 39 -14.012621 2 C s 68 8.137991 3 C s 97 -7.820668 4 C s 286 7.778294 13 N s 136 -5.223639 6 C s 226 -5.237601 11 C py 189 -4.801172 9 C s 72 -4.452766 3 C s 140 3.927532 6 C s Vector 200 Occ=0.000000D+00 E= 1.439528D+00 MO Center= 4.1D-01, 6.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 9.104068 6 C s 39 -7.425369 2 C s 185 7.150354 9 C s 68 6.461322 3 C s 224 5.967438 11 C s 228 -5.374639 11 C s 136 -5.106090 6 C s 43 -3.642896 2 C s 229 3.506981 11 C px 190 3.297924 9 C px Vector 201 Occ=0.000000D+00 E= 1.443953D+00 MO Center= -4.0D-01, 7.0D-01, 3.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.617259 3 C s 39 -12.662260 2 C s 189 -6.184167 9 C s 97 -6.143788 4 C s 224 4.497696 11 C s 72 -4.404578 3 C s 140 3.805782 6 C s 43 3.749299 2 C s 64 -3.162897 3 C s 35 3.090336 2 C s Vector 202 Occ=0.000000D+00 E= 1.472985D+00 MO Center= -3.8D-01, 6.5D-01, 4.9D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.024505 9 C s 136 -9.614833 6 C s 97 8.728676 4 C s 224 -6.753479 11 C s 40 4.792124 2 C px 189 -4.299290 9 C s 10 -4.246764 1 O s 181 -4.259739 9 C s 282 -4.230179 13 N s 140 4.184413 6 C s Vector 203 Occ=0.000000D+00 E= 1.484075D+00 MO Center= -4.1D-01, 1.6D-01, 7.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.745873 4 C s 224 10.758461 11 C s 68 -8.825291 3 C s 39 -6.803055 2 C s 136 -6.331499 6 C s 69 5.985803 3 C px 98 5.737323 4 C px 225 -4.504756 11 C px 282 -4.297546 13 N s 40 4.265690 2 C px Vector 204 Occ=0.000000D+00 E= 1.492163D+00 MO Center= 3.0D-01, 1.1D+00, 1.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 13.925826 9 C s 224 -9.047830 11 C s 39 8.407526 2 C s 189 -7.068169 9 C s 140 6.192302 6 C s 136 -5.717846 6 C s 225 5.066615 11 C px 10 3.897824 1 O s 253 -3.768765 12 O s 72 -3.730431 3 C s Vector 205 Occ=0.000000D+00 E= 1.503006D+00 MO Center= -4.8D-01, 9.0D-01, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 11.101602 9 C s 72 7.050212 3 C s 43 -6.753476 2 C s 228 -5.957465 11 C s 39 5.610025 2 C s 224 -5.139716 11 C s 140 -5.086517 6 C s 136 -4.930802 6 C s 68 -4.319502 3 C s 226 3.157484 11 C py Vector 206 Occ=0.000000D+00 E= 1.506991D+00 MO Center= -4.2D-01, 3.3D-01, 4.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -10.560576 4 C s 39 10.170810 2 C s 224 -7.775108 11 C s 189 7.272030 9 C s 40 -4.257886 2 C px 143 4.068836 6 C pz 69 -4.040377 3 C px 140 -3.962060 6 C s 136 -3.417422 6 C s 68 -3.345270 3 C s Vector 207 Occ=0.000000D+00 E= 1.527650D+00 MO Center= -7.3D-01, -1.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 8.813971 6 C s 97 7.500419 4 C s 68 -7.135313 3 C s 185 5.819447 9 C s 228 -4.764425 11 C s 102 -3.859212 4 C px 224 -3.856840 11 C s 119 -3.497530 5 H s 39 3.365833 2 C s 41 -3.372960 2 C py Vector 208 Occ=0.000000D+00 E= 1.546727D+00 MO Center= -9.6D-01, 1.5D+00, -9.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 9.207326 9 C s 136 -8.179479 6 C s 39 7.729872 2 C s 140 -4.324859 6 C s 224 -4.061575 11 C s 158 2.904430 7 H s 157 2.431863 7 H s 40 -2.414819 2 C px 282 -2.369597 13 N s 35 -2.312040 2 C s Vector 209 Occ=0.000000D+00 E= 1.553833D+00 MO Center= -3.2D-01, -4.8D-01, 1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.128369 3 C s 97 -8.077789 4 C s 228 7.492264 11 C s 43 7.016069 2 C s 189 -6.463520 9 C s 136 6.412977 6 C s 75 6.083449 3 C pz 372 -5.150948 17 H s 225 4.490643 11 C px 74 -3.784045 3 C py Vector 210 Occ=0.000000D+00 E= 1.567359D+00 MO Center= 1.2D-01, 1.4D+00, -4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.706369 9 C s 207 -6.350698 10 H s 192 -5.594229 9 C pz 189 4.445494 9 C s 140 4.330464 6 C s 136 -3.899983 6 C s 39 3.750605 2 C s 97 3.757904 4 C s 208 -3.618568 10 H s 286 -3.551037 13 N s Vector 211 Occ=0.000000D+00 E= 1.586072D+00 MO Center= -5.7D-01, -7.2D-01, -7.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.531175 9 C s 68 -8.793028 3 C s 43 -6.667958 2 C s 72 5.800350 3 C s 228 -5.580890 11 C s 140 -4.716541 6 C s 224 -4.678428 11 C s 75 -4.633689 3 C pz 282 4.115737 13 N s 97 4.043261 4 C s Vector 212 Occ=0.000000D+00 E= 1.601084D+00 MO Center= 2.5D-01, 4.6D-01, 2.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.187922 6 C s 185 -3.523055 9 C s 39 3.264950 2 C s 241 2.674341 11 C dyy 282 -2.644008 13 N s 188 -2.356126 9 C pz 192 -1.900887 9 C pz 257 1.882776 12 O s 69 -1.865760 3 C px 100 -1.864656 4 C pz Vector 213 Occ=0.000000D+00 E= 1.610534D+00 MO Center= 1.6D-01, 7.4D-01, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.594246 3 C s 189 -10.874542 9 C s 40 9.220448 2 C px 185 -8.806915 9 C s 140 7.319046 6 C s 72 -6.866954 3 C s 225 -6.707008 11 C px 226 6.499242 11 C py 41 6.422029 2 C py 43 6.395168 2 C s Vector 214 Occ=0.000000D+00 E= 1.648021D+00 MO Center= -6.3D-02, 1.5D-01, -7.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.407598 9 C s 39 -9.552837 2 C s 97 -8.710219 4 C s 136 -8.023514 6 C s 68 6.892869 3 C s 224 -6.780563 11 C s 282 6.659446 13 N s 189 5.238089 9 C s 315 4.217257 14 O s 140 -4.008907 6 C s Vector 215 Occ=0.000000D+00 E= 1.680021D+00 MO Center= 1.8D-01, 1.8D-01, 1.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 10.279093 9 C s 189 -8.089551 9 C s 140 5.709149 6 C s 68 -4.179124 3 C s 41 -4.135905 2 C py 72 -4.107898 3 C s 43 3.996423 2 C s 226 -3.834607 11 C py 40 -2.999431 2 C px 228 2.920201 11 C s Vector 216 Occ=0.000000D+00 E= 1.707785D+00 MO Center= -3.3D-01, -2.5D-01, -4.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.076843 13 N s 100 6.667752 4 C pz 285 6.589518 13 N pz 39 -4.689966 2 C s 69 4.186365 3 C px 97 -4.162028 4 C s 40 3.442288 2 C px 140 2.690551 6 C s 70 2.472080 3 C py 315 2.237270 14 O s Vector 217 Occ=0.000000D+00 E= 1.741930D+00 MO Center= 4.3D-01, -1.8D-02, 2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -9.780509 9 C s 39 9.727479 2 C s 140 7.579179 6 C s 224 -5.249138 11 C s 72 -5.160052 3 C s 43 5.022564 2 C s 185 -4.862323 9 C s 136 4.324424 6 C s 228 3.458564 11 C s 97 3.367211 4 C s Vector 218 Occ=0.000000D+00 E= 1.772314D+00 MO Center= -1.3D-01, -2.7D-01, -4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 11.742750 9 C s 136 -5.113329 6 C s 189 -4.571545 9 C s 181 -3.500253 9 C s 43 3.310115 2 C s 72 -3.195327 3 C s 140 3.195981 6 C s 68 3.067916 3 C s 204 -2.713831 9 C dzz 228 2.591137 11 C s Vector 219 Occ=0.000000D+00 E= 1.805202D+00 MO Center= -2.8D-01, -5.1D-01, -1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 5.261789 2 C px 69 5.284883 3 C px 100 4.227005 4 C pz 68 3.928804 3 C s 97 3.678778 4 C s 283 -3.693593 13 N px 39 -3.574879 2 C s 41 3.206440 2 C py 70 2.953564 3 C py 311 2.845604 14 O s Vector 220 Occ=0.000000D+00 E= 1.826095D+00 MO Center= -4.5D-01, -2.6D-01, -6.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.881779 2 C s 283 4.219565 13 N px 311 -3.102806 14 O s 206 -3.006175 10 H s 315 -2.932081 14 O s 340 2.878837 15 O s 157 2.800963 7 H s 286 2.611506 13 N s 97 -2.527560 4 C s 204 2.442094 9 C dzz Vector 221 Occ=0.000000D+00 E= 1.847428D+00 MO Center= 1.6D-01, -3.6D-01, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.476795 9 C s 224 -4.905033 11 C s 181 -3.915081 9 C s 286 3.869203 13 N s 68 -3.764524 3 C s 97 3.618537 4 C s 220 3.609022 11 C s 241 3.199233 11 C dyy 35 -3.152612 2 C s 238 2.959356 11 C dxx Vector 222 Occ=0.000000D+00 E= 1.857341D+00 MO Center= -2.7D-01, -1.5D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 4.219120 11 C s 282 4.028778 13 N s 157 3.296616 7 H s 206 -3.308973 10 H s 286 -2.814497 13 N s 204 2.783579 9 C dzz 201 -2.578165 9 C dxz 185 -2.484117 9 C s 151 2.441555 6 C dxy 152 -2.447396 6 C dxz Vector 223 Occ=0.000000D+00 E= 1.892113D+00 MO Center= -5.9D-01, -4.7D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.264680 13 N s 185 4.532173 9 C s 97 3.949637 4 C s 68 -3.602355 3 C s 225 3.128305 11 C px 189 -2.956735 9 C s 111 -2.866170 4 C dxx 40 -2.719918 2 C px 206 -2.668685 10 H s 238 -2.403484 11 C dxx Vector 224 Occ=0.000000D+00 E= 1.908520D+00 MO Center= 4.0D-01, 2.2D-01, 3.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.724999 9 C s 282 -6.492402 13 N s 140 5.548261 6 C s 40 -4.029691 2 C px 225 3.792321 11 C px 227 3.689276 11 C pz 201 -3.358025 9 C dxz 226 -3.349582 11 C py 41 -3.251810 2 C py 286 2.990524 13 N s Vector 225 Occ=0.000000D+00 E= 1.922321D+00 MO Center= 9.4D-03, -3.8D-02, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 6.812832 13 N s 140 5.139697 6 C s 224 3.417382 11 C s 185 -2.710690 9 C s 189 -2.659359 9 C s 155 2.077170 6 C dzz 157 -1.993097 7 H s 278 -1.970735 13 N s 10 1.695013 1 O s 132 1.696645 6 C s Vector 226 Occ=0.000000D+00 E= 1.949091D+00 MO Center= 3.2D-01, -4.5D-01, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 9.725640 13 N s 40 5.298782 2 C px 185 -5.165520 9 C s 64 4.543872 3 C s 116 -4.409176 4 C dzz 82 4.306555 3 C dxx 93 -4.186821 4 C s 286 -4.034924 13 N s 72 3.916020 3 C s 68 3.775439 3 C s Vector 227 Occ=0.000000D+00 E= 1.993288D+00 MO Center= -1.6D-01, 1.4D+00, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.961719 6 C dzz 132 6.583672 6 C s 167 -6.174838 8 H s 282 5.785010 13 N s 140 5.482857 6 C s 189 -4.819942 9 C s 181 -4.592504 9 C s 199 -4.597434 9 C dxx 200 4.115478 9 C dxy 204 -4.046304 9 C dzz Vector 228 Occ=0.000000D+00 E= 2.019220D+00 MO Center= 4.4D-01, 1.1D-01, 4.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 4.133202 10 H s 204 -3.837167 9 C dzz 97 3.488889 4 C s 157 -3.065542 7 H s 40 3.028487 2 C px 87 2.854458 3 C dzz 39 -2.774750 2 C s 69 2.755636 3 C px 152 2.638447 6 C dxz 118 2.502823 5 H s Vector 229 Occ=0.000000D+00 E= 2.051600D+00 MO Center= 3.1D-01, -1.5D-01, 4.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.334505 9 C s 228 -4.655065 11 C s 43 -4.586743 2 C s 72 4.410277 3 C s 83 3.591478 3 C dxy 116 -3.520963 4 C dzz 185 -3.467936 9 C s 286 -3.168239 13 N s 206 2.689705 10 H s 82 2.433360 3 C dxx Vector 230 Occ=0.000000D+00 E= 2.088282D+00 MO Center= -1.0D+00, -7.7D-01, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -5.238279 11 C s 185 4.914814 9 C s 140 -3.240808 6 C s 189 2.956284 9 C s 39 2.289606 2 C s 225 2.179564 11 C px 187 -1.981939 9 C py 186 1.971439 9 C px 10 1.784426 1 O s 286 -1.782170 13 N s Vector 231 Occ=0.000000D+00 E= 2.126768D+00 MO Center= 3.1D-01, 2.6D-02, 4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.346571 11 C s 54 5.126883 2 C dxy 82 -4.276464 3 C dxx 35 3.806887 2 C s 55 -3.704708 2 C dxz 185 -3.233277 9 C s 239 3.165564 11 C dxy 41 -2.871993 2 C py 242 2.808702 11 C dyz 56 2.760362 2 C dyy Vector 232 Occ=0.000000D+00 E= 2.169932D+00 MO Center= 1.2D+00, 1.5D-01, 7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.700694 9 C s 39 -3.045910 2 C s 41 -2.653818 2 C py 204 -2.382105 9 C dzz 206 2.331125 10 H s 181 -2.026827 9 C s 224 1.932327 11 C s 97 -1.905018 4 C s 240 -1.842051 11 C dxz 226 -1.754304 11 C py Vector 233 Occ=0.000000D+00 E= 2.213396D+00 MO Center= 1.5D+00, -6.6D-02, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.712322 1 O s 68 4.590247 3 C s 361 -4.381468 16 H s 97 -3.228471 4 C s 224 -3.204449 11 C s 12 -3.031797 1 O py 57 2.675661 2 C dyz 253 2.620700 12 O s 84 1.992453 3 C dxz 282 1.863432 13 N s Vector 234 Occ=0.000000D+00 E= 2.243159D+00 MO Center= -1.1D+00, -9.4D-01, -9.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.392539 13 N s 296 -3.436635 13 N dxx 286 3.153310 13 N s 315 -3.142571 14 O s 301 -2.752500 13 N dzz 278 -2.236530 13 N s 93 1.943390 4 C s 185 -1.912061 9 C s 68 1.710531 3 C s 224 1.645993 11 C s Vector 235 Occ=0.000000D+00 E= 2.278367D+00 MO Center= -2.2D-01, -6.1D-01, -3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 3.350640 13 N s 282 2.827501 13 N s 140 -2.753659 6 C s 10 2.342767 1 O s 253 2.225055 12 O s 39 -2.063576 2 C s 344 -2.041045 15 O s 112 1.941135 4 C dxy 93 1.900412 4 C s 297 -1.873335 13 N dxy Vector 236 Occ=0.000000D+00 E= 2.286361D+00 MO Center= 1.2D+00, -3.4D-01, 8.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.930427 9 C s 361 -5.637531 16 H s 228 -5.373004 11 C s 43 -4.952676 2 C s 253 -4.860277 12 O s 72 4.293199 3 C s 68 3.754021 3 C s 12 -3.660833 1 O py 97 -2.895748 4 C s 39 2.639569 2 C s Vector 237 Occ=0.000000D+00 E= 2.336520D+00 MO Center= 1.7D+00, 1.0D+00, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 -7.404732 18 H s 253 6.860395 12 O s 189 -5.711278 9 C s 43 4.687232 2 C s 255 4.646420 12 O py 228 4.609822 11 C s 72 -4.139236 3 C s 224 -3.613511 11 C s 68 3.182519 3 C s 388 2.762193 18 H py Vector 238 Occ=0.000000D+00 E= 2.378921D+00 MO Center= 6.9D-01, -1.0D-01, 2.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.599320 12 O s 286 -3.574255 13 N s 381 -3.561198 18 H s 361 -3.123850 16 H s 340 -3.029571 15 O s 10 2.719229 1 O s 113 -2.697929 4 C dxz 189 -2.678426 9 C s 225 -1.946305 11 C px 298 -1.942831 13 N dxz Vector 239 Occ=0.000000D+00 E= 2.426577D+00 MO Center= 8.3D-01, 2.1D-01, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 9.433556 12 O s 225 -6.031215 11 C px 140 -5.460406 6 C s 10 -4.862150 1 O s 189 4.223971 9 C s 40 4.171612 2 C px 254 -3.914636 12 O px 238 -3.457406 11 C dxx 311 -3.399782 14 O s 113 3.047204 4 C dxz Vector 240 Occ=0.000000D+00 E= 2.488054D+00 MO Center= -1.5D+00, -1.3D+00, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -7.577974 15 O s 282 7.031232 13 N s 341 -3.263163 15 O px 283 -2.939832 13 N px 10 -2.712356 1 O s 224 -2.593147 11 C s 285 -2.515482 13 N pz 118 -2.462457 5 H s 68 2.288370 3 C s 286 -2.185270 13 N s Vector 241 Occ=0.000000D+00 E= 2.515227D+00 MO Center= 7.3D-01, -1.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.558150 1 O s 311 -5.855993 14 O s 140 4.960433 6 C s 40 -4.750276 2 C px 55 -4.569885 2 C dxz 239 4.310268 11 C dxy 54 4.094591 2 C dxy 68 -3.627617 3 C s 253 -3.637366 12 O s 69 -3.253180 3 C px Vector 242 Occ=0.000000D+00 E= 2.531721D+00 MO Center= 8.5D-01, 4.0D-02, 3.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 4.324437 13 N s 54 3.385663 2 C dxy 239 3.265259 11 C dxy 10 -3.210478 1 O s 228 -3.044473 11 C s 340 2.969330 15 O s 240 -2.922624 11 C dxz 225 -2.837669 11 C px 53 2.795318 2 C dxx 40 2.610548 2 C px Vector 243 Occ=0.000000D+00 E= 2.557652D+00 MO Center= -5.6D-01, -7.1D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.338923 14 O s 283 -4.686406 13 N px 312 -3.481166 14 O px 39 -3.340195 2 C s 97 3.261026 4 C s 298 3.152424 13 N dxz 282 -3.055134 13 N s 68 -3.002802 3 C s 98 2.981603 4 C px 340 -2.852337 15 O s Vector 244 Occ=0.000000D+00 E= 2.647006D+00 MO Center= -1.1D+00, -9.2D-01, -1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.520097 13 N s 228 -3.499873 11 C s 189 3.160191 9 C s 43 -3.003475 2 C s 344 -2.854510 15 O s 315 -2.574438 14 O s 111 -2.317542 4 C dxx 311 2.159993 14 O s 229 2.052074 11 C px 104 2.019538 4 C pz Vector 245 Occ=0.000000D+00 E= 2.728655D+00 MO Center= 1.4D+00, -6.5D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.981200 9 C s 39 -5.553515 2 C s 68 5.536792 3 C s 43 -5.422253 2 C s 97 -5.189529 4 C s 72 4.637435 3 C s 10 -4.583178 1 O s 228 -4.602416 11 C s 140 -3.376554 6 C s 45 2.859163 2 C py Vector 246 Occ=0.000000D+00 E= 2.777350D+00 MO Center= 1.7D+00, 1.4D+00, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.780302 11 C s 140 6.549639 6 C s 228 -6.216385 11 C s 43 -4.488401 2 C s 257 4.006805 12 O s 230 -3.734807 11 C py 190 3.323567 9 C px 239 -3.125504 11 C dxy 41 2.555337 2 C py 39 2.501216 2 C s Vector 247 Occ=0.000000D+00 E= 2.790982D+00 MO Center= -7.6D-01, 2.8D-01, 3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.050489 6 C s 189 -2.993856 9 C s 43 1.885047 2 C s 72 -1.758054 3 C s 206 1.502901 10 H s 286 1.421484 13 N s 228 1.256225 11 C s 45 -1.110950 2 C py 167 -1.082750 8 H s 311 1.069522 14 O s Vector 248 Occ=0.000000D+00 E= 2.834189D+00 MO Center= -9.2D-01, 9.7D-01, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.555471 11 C s 43 3.749919 2 C s 140 -3.427452 6 C s 189 -3.125534 9 C s 286 -2.492855 13 N s 72 -2.210183 3 C s 190 -2.156406 9 C px 185 1.881875 9 C s 39 -1.684020 2 C s 230 1.674103 11 C py Vector 249 Occ=0.000000D+00 E= 2.851907D+00 MO Center= -2.8D-01, 6.6D-01, 4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.728129 9 C s 140 -5.615794 6 C s 72 4.137368 3 C s 206 3.719804 10 H s 167 -3.325112 8 H s 97 -3.070045 4 C s 43 -2.410259 2 C s 282 2.200836 13 N s 132 1.974975 6 C s 118 1.914592 5 H s Vector 250 Occ=0.000000D+00 E= 2.887139D+00 MO Center= -3.4D-02, 3.2D-01, 6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.457851 3 C s 371 4.018634 17 H s 315 3.491581 14 O s 40 3.399989 2 C px 39 -3.028666 2 C s 69 2.684084 3 C px 157 -2.579083 7 H s 71 -2.465507 3 C pz 140 -2.440140 6 C s 70 2.370205 3 C py Vector 251 Occ=0.000000D+00 E= 2.895040D+00 MO Center= -5.5D-01, 1.6D+00, 9.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 5.778259 7 H s 140 4.549975 6 C s 132 -3.713441 6 C s 155 -2.857416 6 C dzz 253 2.338571 12 O s 181 2.241424 9 C s 150 -2.207699 6 C dxx 371 2.143651 17 H s 167 1.996809 8 H s 10 -1.971291 1 O s Vector 252 Occ=0.000000D+00 E= 2.909758D+00 MO Center= -3.3D-01, 5.1D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.804147 8 H s 371 2.320525 17 H s 224 -2.138441 11 C s 132 -2.030078 6 C s 189 1.930622 9 C s 225 1.932747 11 C px 39 1.795737 2 C s 181 1.698182 9 C s 139 -1.646961 6 C pz 188 1.531886 9 C pz Vector 253 Occ=0.000000D+00 E= 2.951356D+00 MO Center= -2.0D-01, 5.1D-01, 2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.555742 6 C s 136 1.811388 6 C s 189 -1.715187 9 C s 315 -1.465025 14 O s 68 1.391411 3 C s 231 1.305036 11 C pz 253 -1.274745 12 O s 190 1.213750 9 C px 185 -1.188808 9 C s 287 1.179320 13 N px Vector 254 Occ=0.000000D+00 E= 2.975778D+00 MO Center= -4.8D-01, -2.7D-01, 3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.995274 4 C s 118 4.013665 5 H s 98 3.689304 4 C px 93 -2.662733 4 C s 68 -2.380589 3 C s 226 2.316177 11 C py 283 -2.325538 13 N px 39 2.301303 2 C s 188 -2.304001 9 C pz 340 -2.265569 15 O s Vector 255 Occ=0.000000D+00 E= 3.002283D+00 MO Center= -2.9D-02, 3.8D-01, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.895118 3 C s 97 -2.356063 4 C s 98 -2.355090 4 C px 185 -1.949348 9 C s 311 -1.737759 14 O s 41 1.692504 2 C py 118 -1.699826 5 H s 226 1.693902 11 C py 227 -1.683758 11 C pz 54 -1.664243 2 C dxy Vector 256 Occ=0.000000D+00 E= 3.069794D+00 MO Center= 6.3D-02, 1.5D-01, 4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.523589 3 C s 98 -1.622952 4 C px 283 1.475673 13 N px 167 1.265805 8 H s 185 1.255369 9 C s 315 -1.241988 14 O s 118 -1.202503 5 H s 311 -1.206597 14 O s 139 -1.159294 6 C pz 188 1.142399 9 C pz Vector 257 Occ=0.000000D+00 E= 3.089687D+00 MO Center= -1.1D-01, 4.8D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.325659 3 C s 39 -3.807218 2 C s 97 -3.661266 4 C s 286 3.333828 13 N s 185 -2.703956 9 C s 188 -2.625732 9 C pz 206 -2.434629 10 H s 64 -2.159689 3 C s 118 -2.135244 5 H s 93 2.096187 4 C s Vector 258 Occ=0.000000D+00 E= 3.127944D+00 MO Center= -8.8D-02, 4.4D-01, -2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.234981 14 O s 189 6.966247 9 C s 286 6.458935 13 N s 311 3.880163 14 O s 185 -3.683165 9 C s 140 -3.591736 6 C s 43 -3.552736 2 C s 68 3.491427 3 C s 228 -3.419019 11 C s 72 3.286610 3 C s Vector 259 Occ=0.000000D+00 E= 3.149942D+00 MO Center= -1.2D-01, 4.4D-01, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.029612 2 C s 185 -3.011454 9 C s 189 -2.454978 9 C s 140 2.359979 6 C s 10 -1.820772 1 O s 226 1.817361 11 C py 93 1.439270 4 C s 286 1.348429 13 N s 116 1.264032 4 C dzz 72 -1.246722 3 C s Vector 260 Occ=0.000000D+00 E= 3.189114D+00 MO Center= -4.7D-01, 6.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 8.032067 14 O s 344 -5.741491 15 O s 311 -4.990947 14 O s 287 -4.669222 13 N px 340 3.668101 15 O s 140 -3.564719 6 C s 97 3.044041 4 C s 286 -2.902483 13 N s 136 -2.437402 6 C s 288 -2.176021 13 N py Vector 261 Occ=0.000000D+00 E= 3.195114D+00 MO Center= -7.5D-02, 1.2D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.117872 13 N s 344 -7.493836 15 O s 253 -5.680898 12 O s 340 5.650878 15 O s 140 3.651349 6 C s 97 -3.039571 4 C s 257 2.605387 12 O s 225 2.258387 11 C px 68 2.166422 3 C s 185 2.160644 9 C s Vector 262 Occ=0.000000D+00 E= 3.212885D+00 MO Center= -1.9D-01, 2.9D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 9.119881 15 O s 340 -6.746424 15 O s 286 -6.522829 13 N s 253 -5.189433 12 O s 287 4.429989 13 N px 315 -3.179225 14 O s 257 2.178576 12 O s 10 -2.073210 1 O s 288 2.026477 13 N py 185 1.970257 9 C s Vector 263 Occ=0.000000D+00 E= 3.231114D+00 MO Center= -7.8D-01, -2.2D-01, -1.6D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.342901 13 N s 340 6.910349 15 O s 344 -6.403460 15 O s 224 4.015726 11 C s 10 -3.492625 1 O s 140 2.841400 6 C s 228 -2.472603 11 C s 41 -2.289728 2 C py 97 -2.253759 4 C s 185 2.041703 9 C s Vector 264 Occ=0.000000D+00 E= 3.248928D+00 MO Center= 4.2D-01, 1.7D-01, 4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.272611 1 O s 253 -5.207883 12 O s 97 -3.030372 4 C s 315 -2.983987 14 O s 39 2.709323 2 C s 286 2.512725 13 N s 14 -2.465629 1 O s 224 -2.345248 11 C s 225 2.142885 11 C px 257 2.058908 12 O s Vector 265 Occ=0.000000D+00 E= 3.259159D+00 MO Center= -4.2D-01, -4.6D-01, 2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.981077 2 C s 311 4.733511 14 O s 315 -4.467502 14 O s 97 3.143372 4 C s 68 -2.610592 3 C s 224 -2.492949 11 C s 140 -2.276228 6 C s 226 2.179065 11 C py 41 2.072318 2 C py 10 -1.800059 1 O s Vector 266 Occ=0.000000D+00 E= 3.274697D+00 MO Center= -4.2D-01, 5.0D-01, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.956131 12 O s 344 -3.197404 15 O s 340 2.934420 15 O s 311 -2.844076 14 O s 68 2.688224 3 C s 315 2.622570 14 O s 10 2.123485 1 O s 287 -1.925252 13 N px 189 1.685187 9 C s 97 -1.652857 4 C s Vector 267 Occ=0.000000D+00 E= 3.304887D+00 MO Center= 4.0D-01, 5.4D-01, 3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.706124 2 C s 253 -4.580818 12 O s 315 -3.572025 14 O s 136 3.347332 6 C s 10 2.973453 1 O s 311 2.553001 14 O s 225 2.121280 11 C px 14 -2.098308 1 O s 40 -2.084165 2 C px 140 1.917395 6 C s Vector 268 Occ=0.000000D+00 E= 3.316933D+00 MO Center= -2.0D-01, 2.6D-01, 3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.374631 1 O s 344 -4.454653 15 O s 68 -4.172558 3 C s 140 -3.942305 6 C s 40 -3.875157 2 C px 39 3.816525 2 C s 340 3.539592 15 O s 253 -3.392419 12 O s 225 3.084024 11 C px 315 2.985745 14 O s Vector 269 Occ=0.000000D+00 E= 3.325932D+00 MO Center= -2.0D-01, -2.5D-01, 5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 7.397569 9 C s 68 -5.935925 3 C s 43 -5.697734 2 C s 228 -5.487685 11 C s 311 4.529795 14 O s 72 4.408110 3 C s 185 2.755993 9 C s 286 2.594266 13 N s 140 -2.533240 6 C s 84 -2.372470 3 C dxz Vector 270 Occ=0.000000D+00 E= 3.354555D+00 MO Center= -2.2D-01, 8.5D-01, -3.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -4.295306 14 O s 39 3.957659 2 C s 136 -3.882545 6 C s 185 3.558775 9 C s 132 1.880639 6 C s 68 1.777503 3 C s 315 1.708611 14 O s 199 -1.579371 9 C dxx 225 1.499206 11 C px 155 1.392674 6 C dzz Vector 271 Occ=0.000000D+00 E= 3.370801D+00 MO Center= -2.0D-02, 1.9D-01, 5.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.162848 9 C s 39 4.512836 2 C s 68 -4.323082 3 C s 97 3.302072 4 C s 10 3.205971 1 O s 136 -3.189072 6 C s 71 2.954536 3 C pz 282 -2.372289 13 N s 188 1.989535 9 C pz 40 -1.803776 2 C px Vector 272 Occ=0.000000D+00 E= 3.375884D+00 MO Center= 1.6D-01, -1.2D-01, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.940151 3 C s 311 -2.757539 14 O s 97 -2.715381 4 C s 188 -2.382020 9 C pz 136 2.170265 6 C s 10 -2.019068 1 O s 71 -1.892349 3 C pz 315 1.848686 14 O s 206 -1.668406 10 H s 344 -1.519091 15 O s Vector 273 Occ=0.000000D+00 E= 3.398031D+00 MO Center= -5.1D-02, 8.3D-01, 4.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 7.064094 11 C s 140 5.067563 6 C s 185 -4.862518 9 C s 39 4.569114 2 C s 188 -2.822903 9 C pz 220 -2.369452 11 C s 181 2.189528 9 C s 189 -2.140521 9 C s 286 -1.921994 13 N s 186 -1.896948 9 C px Vector 274 Occ=0.000000D+00 E= 3.427088D+00 MO Center= -9.6D-02, 1.2D-01, 3.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.421453 3 C s 185 -5.358160 9 C s 39 -3.755198 2 C s 40 2.085900 2 C px 253 -1.924305 12 O s 69 1.904213 3 C px 189 1.788139 9 C s 315 -1.792216 14 O s 84 1.679823 3 C dxz 225 -1.552006 11 C px Vector 275 Occ=0.000000D+00 E= 3.432377D+00 MO Center= -6.6D-01, -3.9D-01, 4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.616041 4 C s 286 -4.705094 13 N s 340 -3.501284 15 O s 344 2.996512 15 O s 311 2.892199 14 O s 140 -2.869493 6 C s 189 2.824183 9 C s 68 -2.662819 3 C s 93 -2.296252 4 C s 54 -2.079958 2 C dxy Vector 276 Occ=0.000000D+00 E= 3.464278D+00 MO Center= -6.0D-02, 1.1D+00, 1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.947646 9 C s 39 3.648214 2 C s 185 -3.439402 9 C s 72 2.625754 3 C s 136 2.626419 6 C s 43 -2.552608 2 C s 228 -2.144763 11 C s 188 -1.874830 9 C pz 226 1.613077 11 C py 315 1.462766 14 O s Vector 277 Occ=0.000000D+00 E= 3.472811D+00 MO Center= -2.6D-02, 4.9D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.901771 6 C s 68 -2.872620 3 C s 192 -2.377821 9 C pz 188 -2.207769 9 C pz 311 -1.954369 14 O s 139 1.869692 6 C pz 207 -1.746295 10 H s 239 -1.627172 11 C dxy 185 1.596603 9 C s 71 1.544996 3 C pz Vector 278 Occ=0.000000D+00 E= 3.482686D+00 MO Center= 1.3D-04, 6.9D-01, 4.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 4.435093 6 C s 253 -3.827817 12 O s 224 2.644126 11 C s 157 2.419577 7 H s 189 -2.270146 9 C s 155 -1.982043 6 C dzz 132 -1.901083 6 C s 68 -1.837654 3 C s 206 -1.758108 10 H s 167 1.677789 8 H s Vector 279 Occ=0.000000D+00 E= 3.503833D+00 MO Center= -2.3D-01, -8.7D-02, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.751869 3 C s 185 -5.856429 9 C s 40 4.553276 2 C px 225 -3.818909 11 C px 189 -3.607513 9 C s 140 2.382285 6 C s 282 -2.278185 13 N s 227 -2.108033 11 C pz 41 1.996584 2 C py 72 -1.830493 3 C s Vector 280 Occ=0.000000D+00 E= 3.534915D+00 MO Center= 2.6D-01, 3.3D-01, 5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -4.571384 11 C s 136 4.192700 6 C s 253 -4.114364 12 O s 140 -3.706131 6 C s 97 2.876518 4 C s 225 2.786819 11 C px 286 -2.663559 13 N s 189 2.525100 9 C s 315 2.154552 14 O s 186 2.139667 9 C px Vector 281 Occ=0.000000D+00 E= 3.560358D+00 MO Center= -2.4D-01, 3.9D-01, 4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.277095 11 C s 185 -2.495133 9 C s 10 -2.480813 1 O s 41 -1.912302 2 C py 189 -1.793632 9 C s 69 -1.609859 3 C px 136 1.571108 6 C s 135 -1.383121 6 C pz 68 -1.365739 3 C s 286 -1.320853 13 N s Vector 282 Occ=0.000000D+00 E= 3.585224D+00 MO Center= 7.0D-02, 6.0D-01, 3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.387602 2 C s 68 -4.416487 3 C s 253 -3.236663 12 O s 140 3.104552 6 C s 282 -2.566790 13 N s 69 -2.471728 3 C px 40 -2.450791 2 C px 70 -1.961871 3 C py 186 -1.962679 9 C px 226 1.951437 11 C py Vector 283 Occ=0.000000D+00 E= 3.615616D+00 MO Center= -3.8D-01, -1.4D-01, 4.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 2.051136 8 H s 185 -1.853332 9 C s 68 1.584167 3 C s 97 -1.588193 4 C s 140 1.390563 6 C s 132 -1.371182 6 C s 239 1.362640 11 C dxy 206 1.265536 10 H s 155 -1.235399 6 C dzz 118 1.205622 5 H s Vector 284 Occ=0.000000D+00 E= 3.624909D+00 MO Center= -3.2D-01, 2.2D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.463790 3 C px 97 4.447474 4 C s 39 -3.868061 2 C s 140 3.176091 6 C s 40 2.785445 2 C px 41 2.697938 2 C py 68 2.514427 3 C s 70 2.443060 3 C py 167 2.259651 8 H s 136 -2.136293 6 C s Vector 285 Occ=0.000000D+00 E= 3.657100D+00 MO Center= -2.3D-02, 1.2D+00, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 5.117654 6 C s 189 -3.550857 9 C s 132 -2.798516 6 C s 157 2.384616 7 H s 167 1.982890 8 H s 155 -1.820122 6 C dzz 150 -1.748688 6 C dxx 253 -1.723643 12 O s 68 -1.583148 3 C s 40 -1.557975 2 C px Vector 286 Occ=0.000000D+00 E= 3.667690D+00 MO Center= 1.6D-02, 1.0D+00, 2.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.933860 2 C s 224 -4.940785 11 C s 226 3.058686 11 C py 167 -2.701776 8 H s 155 2.119708 6 C dzz 54 1.879037 2 C dxy 157 -1.798662 7 H s 185 -1.722986 9 C s 227 -1.645315 11 C pz 132 1.567535 6 C s Vector 287 Occ=0.000000D+00 E= 3.678104D+00 MO Center= -1.5D-01, -1.5D-01, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.302533 11 C s 39 -4.199586 2 C s 41 -3.225803 2 C py 136 -2.744232 6 C s 189 2.457612 9 C s 226 -2.407028 11 C py 43 -2.304680 2 C s 228 -2.263982 11 C s 118 -2.219965 5 H s 253 2.165190 12 O s Vector 288 Occ=0.000000D+00 E= 3.709654D+00 MO Center= 2.1D-01, 9.9D-01, 3.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -3.135391 9 C s 224 2.918340 11 C s 136 2.852194 6 C s 185 -2.344577 9 C s 97 2.246480 4 C s 43 2.027924 2 C s 140 2.012955 6 C s 72 -1.927580 3 C s 228 1.870794 11 C s 253 1.678104 12 O s Vector 289 Occ=0.000000D+00 E= 3.723544D+00 MO Center= 5.5D-01, 3.9D-01, 4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 2.396391 9 C s 224 -2.175370 11 C s 68 1.855876 3 C s 240 -1.731776 11 C dxz 371 -1.509233 17 H s 227 1.371470 11 C pz 39 -1.341318 2 C s 118 1.286146 5 H s 97 1.256768 4 C s 186 1.211415 9 C px Vector 290 Occ=0.000000D+00 E= 3.747332D+00 MO Center= 6.5D-01, 1.2D+00, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.838109 10 H s 39 4.506390 2 C s 204 3.662387 9 C dzz 224 -3.427482 11 C s 184 -2.521095 9 C pz 41 1.989780 2 C py 157 1.971420 7 H s 225 1.975592 11 C px 152 -1.775220 6 C dxz 214 -1.750560 10 H pz Vector 291 Occ=0.000000D+00 E= 3.772331D+00 MO Center= 7.2D-02, -2.6D-01, 5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 3.793009 6 C s 68 3.409901 3 C s 224 2.933002 11 C s 189 -2.417891 9 C s 39 -2.338939 2 C s 206 -2.293188 10 H s 10 2.268627 1 O s 69 2.147022 3 C px 40 2.060190 2 C px 113 2.058912 4 C dxz Vector 292 Occ=0.000000D+00 E= 3.781887D+00 MO Center= -8.4D-01, -6.4D-01, -5.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.134946 4 C s 118 -1.934713 5 H s 253 -1.754811 12 O s 226 1.723801 11 C py 111 1.643028 4 C dxx 64 -1.614566 3 C s 69 1.541893 3 C px 186 -1.401800 9 C px 189 -1.364510 9 C s 87 -1.305087 3 C dzz Vector 293 Occ=0.000000D+00 E= 3.821296D+00 MO Center= 1.9D-01, 1.8D-01, 4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 3.563709 3 C dzz 118 3.088803 5 H s 371 -2.968731 17 H s 111 -2.774285 4 C dxx 140 2.752931 6 C s 112 -2.612574 4 C dxy 64 2.233361 3 C s 286 2.191388 13 N s 201 -2.099293 9 C dxz 93 -1.937272 4 C s Vector 294 Occ=0.000000D+00 E= 3.822131D+00 MO Center= 3.6D-01, 5.5D-01, 7.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 5.528679 9 C s 39 3.118883 2 C s 224 -2.743172 11 C s 282 -2.463414 13 N s 35 -2.431330 2 C s 167 2.256705 8 H s 206 -2.119874 10 H s 155 -2.074805 6 C dzz 253 2.060723 12 O s 82 2.040058 3 C dxx Vector 295 Occ=0.000000D+00 E= 3.838970D+00 MO Center= 2.9D-01, 2.3D-01, 5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.732929 2 C py 226 2.568144 11 C py 140 2.460393 6 C s 257 -2.102390 12 O s 57 -2.003659 2 C dyz 42 -1.943606 2 C pz 241 -1.936366 11 C dyy 225 1.889502 11 C px 14 1.821097 1 O s 35 1.742981 2 C s Vector 296 Occ=0.000000D+00 E= 3.857572D+00 MO Center= 4.2D-01, 9.8D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.402368 9 C s 140 4.043992 6 C s 39 -2.597766 2 C s 72 -2.500459 3 C s 157 2.511562 7 H s 239 -2.480188 11 C dxy 152 -2.235742 6 C dxz 97 2.174086 4 C s 371 2.055974 17 H s 35 1.866846 2 C s Vector 297 Occ=0.000000D+00 E= 3.870923D+00 MO Center= 8.3D-01, 4.5D-01, 4.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -4.241355 9 C s 228 4.079431 11 C s 43 3.964404 2 C s 72 -3.616274 3 C s 286 2.825449 13 N s 39 -2.648868 2 C s 157 2.541589 7 H s 185 2.330482 9 C s 220 -2.308278 11 C s 371 -2.225517 17 H s Vector 298 Occ=0.000000D+00 E= 3.917770D+00 MO Center= 7.4D-01, 2.7D-01, 6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.773447 9 C s 224 -3.293523 11 C s 185 3.181089 9 C s 55 2.847644 2 C dxz 97 2.492893 4 C s 72 2.416926 3 C s 43 -2.404644 2 C s 228 -2.158548 11 C s 84 1.995890 3 C dxz 282 -1.943246 13 N s Vector 299 Occ=0.000000D+00 E= 3.933984D+00 MO Center= 4.5D-01, -4.6D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 3.247848 17 H s 189 3.105908 9 C s 118 -2.810035 5 H s 64 -2.318971 3 C s 181 2.305598 9 C s 239 2.192783 11 C dxy 140 -2.095575 6 C s 72 2.070190 3 C s 87 -1.906925 3 C dzz 43 -1.826332 2 C s Vector 300 Occ=0.000000D+00 E= 3.955714D+00 MO Center= 2.9D-02, -1.8D-01, 6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.721559 2 C dxy 82 -3.350508 3 C dxx 64 -3.175251 3 C s 83 -3.162327 3 C dxy 53 2.978969 2 C dxx 40 -2.778816 2 C px 239 2.747892 11 C dxy 35 2.680057 2 C s 181 2.379560 9 C s 225 2.339695 11 C px Vector 301 Occ=0.000000D+00 E= 3.964380D+00 MO Center= -3.7D-01, -1.8D-01, 6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 4.415566 11 C s 43 4.143049 2 C s 189 -3.440645 9 C s 72 -3.301167 3 C s 185 3.133253 9 C s 68 -2.317873 3 C s 39 2.169616 2 C s 118 2.069718 5 H s 140 -1.914676 6 C s 84 -1.888658 3 C dxz Vector 302 Occ=0.000000D+00 E= 3.989785D+00 MO Center= -5.3D-01, -5.4D-01, 8.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.949091 9 C s 140 -3.670477 6 C s 43 -3.064926 2 C s 224 -3.035941 11 C s 72 3.019797 3 C s 228 -2.503474 11 C s 68 -2.012380 3 C s 39 1.786502 2 C s 54 -1.569559 2 C dxy 44 1.452121 2 C px Vector 303 Occ=0.000000D+00 E= 4.000085D+00 MO Center= -1.3D+00, 2.3D+00, -8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.299623 6 C s 68 2.208163 3 C s 286 -1.300593 13 N s 224 -0.946051 11 C s 185 0.940629 9 C s 161 -0.872137 7 H py 344 0.840917 15 O s 39 -0.829826 2 C s 282 0.813112 13 N s 228 -0.799168 11 C s Vector 304 Occ=0.000000D+00 E= 4.010494D+00 MO Center= -1.0D+00, 3.7D-01, 8.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.572432 9 C s 224 -2.741018 11 C s 140 -2.542709 6 C s 43 -1.986711 2 C s 72 1.976096 3 C s 228 -1.604533 11 C s 97 -1.307983 4 C s 41 1.235965 2 C py 10 1.198693 1 O s 239 -1.151750 11 C dxy Vector 305 Occ=0.000000D+00 E= 4.023262D+00 MO Center= -6.7D-01, 1.1D+00, 7.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.980825 9 C s 286 -2.401834 13 N s 72 1.992663 3 C s 140 -1.855108 6 C s 43 -1.842919 2 C s 10 -1.690071 1 O s 228 -1.375747 11 C s 224 -1.187209 11 C s 185 1.162507 9 C s 340 -1.064068 15 O s Vector 306 Occ=0.000000D+00 E= 4.055812D+00 MO Center= -3.5D-01, 8.6D-01, 4.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.610792 9 C s 43 -2.548609 2 C s 228 -2.507460 11 C s 72 2.177996 3 C s 185 1.997925 9 C s 68 -1.586933 3 C s 140 -1.588423 6 C s 152 -1.381120 6 C dxz 64 1.334165 3 C s 201 -1.275651 9 C dxz Vector 307 Occ=0.000000D+00 E= 4.068982D+00 MO Center= 5.0D-01, -1.9D-01, 8.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.483024 2 C s 68 -2.815135 3 C s 97 2.394545 4 C s 185 -2.258188 9 C s 64 1.955605 3 C s 35 -1.538235 2 C s 371 -1.521291 17 H s 87 1.487837 3 C dzz 140 1.423022 6 C s 54 -1.350751 2 C dxy Vector 308 Occ=0.000000D+00 E= 4.077754D+00 MO Center= -7.2D-02, 1.1D+00, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 2.928486 6 C s 189 -2.380378 9 C s 224 2.386178 11 C s 39 -1.927912 2 C s 225 -1.892636 11 C px 242 -1.526919 11 C dyz 200 1.336328 9 C dxy 181 -1.300457 9 C s 199 -1.276940 9 C dxx 41 -1.266873 2 C py Vector 309 Occ=0.000000D+00 E= 4.106414D+00 MO Center= -2.3D-01, -1.0D+00, 9.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.913307 11 C s 228 -2.493790 11 C s 39 -2.469493 2 C s 43 -2.246607 2 C s 282 -2.253192 13 N s 189 2.135833 9 C s 68 2.013217 3 C s 72 1.798261 3 C s 100 -1.639019 4 C pz 41 -1.378329 2 C py Vector 310 Occ=0.000000D+00 E= 4.160173D+00 MO Center= 1.1D+00, 1.7D+00, -1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 6.219453 9 C s 189 -4.491777 9 C s 68 -3.549470 3 C s 43 3.244912 2 C s 72 -2.957480 3 C s 228 2.915562 11 C s 224 -2.773260 11 C s 181 -2.198737 9 C s 220 2.143234 11 C s 97 2.079263 4 C s Vector 311 Occ=0.000000D+00 E= 4.214257D+00 MO Center= -4.5D-01, 1.7D+00, 3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.381141 6 C s 185 -6.877168 9 C s 137 2.513767 6 C px 224 2.385901 11 C s 132 -2.294264 6 C s 181 2.261706 9 C s 68 -2.032717 3 C s 186 1.820835 9 C px 138 -1.518227 6 C py 204 1.471908 9 C dzz Vector 312 Occ=0.000000D+00 E= 4.240859D+00 MO Center= 4.7D-01, 3.2D-01, 8.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -6.437483 3 C s 39 6.356544 2 C s 97 2.601030 4 C s 136 -1.972717 6 C s 206 1.671492 10 H s 132 1.636279 6 C s 40 -1.520960 2 C px 64 1.519956 3 C s 140 -1.479907 6 C s 362 1.425037 16 H s Vector 313 Occ=0.000000D+00 E= 4.274164D+00 MO Center= 1.6D+00, 1.0D+00, 3.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.743178 4 C s 68 -2.702169 3 C s 225 -2.560441 11 C px 253 2.459015 12 O s 39 2.368640 2 C s 239 -2.368437 11 C dxy 226 2.202556 11 C py 82 2.050653 3 C dxx 54 -1.984841 2 C dxy 40 1.957356 2 C px Vector 314 Occ=0.000000D+00 E= 4.293402D+00 MO Center= 6.1D-01, 1.4D+00, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.741192 11 C s 185 -5.446477 9 C s 39 -4.956973 2 C s 186 -4.639354 9 C px 68 4.521294 3 C s 136 -3.985294 6 C s 187 3.349380 9 C py 225 -3.208837 11 C px 97 -3.111447 4 C s 140 2.990178 6 C s Vector 315 Occ=0.000000D+00 E= 4.311279D+00 MO Center= 1.2D+00, 4.7D-01, 5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.658895 9 C s 43 -2.449880 2 C s 228 -2.301658 11 C s 54 2.219297 2 C dxy 55 -2.220236 2 C dxz 72 2.043711 3 C s 185 1.814740 9 C s 136 -1.778451 6 C s 253 1.755279 12 O s 224 -1.610781 11 C s Vector 316 Occ=0.000000D+00 E= 4.325569D+00 MO Center= 3.0D-01, 2.3D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 3.453793 2 C dxy 239 3.399669 11 C dxy 39 2.752511 2 C s 68 -2.709350 3 C s 97 2.355064 4 C s 181 2.150886 9 C s 242 2.061704 11 C dyz 240 -2.044400 11 C dxz 224 -1.814034 11 C s 228 -1.624488 11 C s Vector 317 Occ=0.000000D+00 E= 4.372526D+00 MO Center= -9.3D-01, -1.3D+00, 1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 6.450447 3 C px 97 6.480145 4 C s 39 -4.988503 2 C s 40 4.817407 2 C px 100 3.894046 4 C pz 98 3.542038 4 C px 185 -3.486254 9 C s 70 3.365909 3 C py 225 -3.039966 11 C px 71 2.704216 3 C pz Vector 318 Occ=0.000000D+00 E= 4.391941D+00 MO Center= -4.9D-01, -6.5D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 4.137888 9 C s 189 3.368248 9 C s 136 -3.172164 6 C s 39 -2.727971 2 C s 72 2.134145 3 C s 344 2.044519 15 O s 43 -2.033625 2 C s 286 -1.974803 13 N s 371 -1.867629 17 H s 239 -1.583278 11 C dxy Vector 319 Occ=0.000000D+00 E= 4.478584D+00 MO Center= -7.4D-01, -8.6D-01, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.522580 4 C s 39 -3.652559 2 C s 224 3.033521 11 C s 68 -2.905843 3 C s 116 -2.004507 4 C dzz 93 -1.935418 4 C s 228 -1.769052 11 C s 43 -1.657922 2 C s 311 1.625720 14 O s 282 -1.589543 13 N s Vector 320 Occ=0.000000D+00 E= 4.574527D+00 MO Center= -4.1D-01, 1.1D+00, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.274962 11 C s 157 2.910079 7 H s 167 2.771396 8 H s 220 -2.695621 11 C s 155 -2.459149 6 C dzz 185 2.348006 9 C s 136 -2.149899 6 C s 132 -2.082280 6 C s 206 -2.038008 10 H s 97 -1.948414 4 C s Vector 321 Occ=0.000000D+00 E= 4.668514D+00 MO Center= -3.9D-01, 5.9D-01, 2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.671695 3 C s 39 2.369173 2 C s 157 1.813411 7 H s 155 -1.776509 6 C dzz 167 1.776739 8 H s 140 -1.697090 6 C s 181 1.650021 9 C s 132 -1.512741 6 C s 40 1.432746 2 C px 253 1.391806 12 O s Vector 322 Occ=0.000000D+00 E= 4.791862D+00 MO Center= -1.1D+00, -8.2D-01, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.636363 13 N s 118 2.575704 5 H s 189 2.164961 9 C s 286 -2.090978 13 N s 64 1.993923 3 C s 116 -1.908686 4 C dzz 93 -1.853136 4 C s 111 -1.822286 4 C dxx 315 1.804314 14 O s 43 -1.782602 2 C s Vector 323 Occ=0.000000D+00 E= 4.828921D+00 MO Center= -3.0D-01, 4.0D-01, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.667394 11 C s 75 1.636950 3 C pz 207 -1.562628 10 H s 140 1.530502 6 C s 372 -1.387823 17 H s 220 -1.227635 11 C s 192 -1.207337 9 C pz 189 1.175871 9 C s 65 1.092281 3 C px 136 1.005169 6 C s Vector 324 Occ=0.000000D+00 E= 4.835666D+00 MO Center= -1.3D+00, -1.1D+00, -1.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.746354 9 C s 189 1.488681 9 C s 118 -1.450202 5 H s 112 1.429199 4 C dxy 297 -1.337483 13 N dxy 291 1.271593 13 N dxy 228 -1.108054 11 C s 93 0.999636 4 C s 282 -0.981595 13 N s 43 -0.957053 2 C s Vector 325 Occ=0.000000D+00 E= 4.854163D+00 MO Center= -1.3D+00, -1.1D+00, -1.1D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.807715 9 C s 224 -2.406440 11 C s 294 1.626622 13 N dyz 68 -1.518037 3 C s 136 -1.471705 6 C s 300 -1.374051 13 N dyz 225 1.235719 11 C px 189 1.224403 9 C s 39 1.085173 2 C s 181 -0.949095 9 C s Vector 326 Occ=0.000000D+00 E= 4.980300D+00 MO Center= 1.8D-01, 4.2D-01, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 1.960064 9 C s 181 1.919608 9 C s 53 1.672854 2 C dxx 64 -1.643307 3 C s 140 -1.569387 6 C s 37 -1.553420 2 C py 222 -1.497829 11 C py 65 -1.441080 3 C px 82 -1.416194 3 C dxx 240 -1.421964 11 C dxz Vector 327 Occ=0.000000D+00 E= 5.005270D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 1.372066 15 O py 185 -1.137928 9 C s 334 -1.109696 15 O py 342 -0.931086 15 O py 344 -0.912288 15 O s 288 -0.835982 13 N py 286 0.729478 13 N s 224 0.713673 11 C s 140 0.654494 6 C s 315 0.651530 14 O s Vector 328 Occ=0.000000D+00 E= 5.011106D+00 MO Center= -1.6D+00, -1.2D+00, -1.5D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -3.549078 13 N s 189 3.234342 9 C s 72 2.735114 3 C s 344 2.747033 15 O s 43 -2.324177 2 C s 228 -1.812032 11 C s 298 1.554839 13 N dxz 104 -1.226047 4 C pz 282 1.149611 13 N s 287 1.142080 13 N px Vector 329 Occ=0.000000D+00 E= 5.052610D+00 MO Center= 1.6D+00, 1.3D+00, 2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.675027 11 C s 189 -2.575485 9 C s 43 2.476764 2 C s 72 -2.081468 3 C s 231 -1.811860 11 C pz 39 -1.535470 2 C s 252 1.274503 12 O pz 344 -1.086044 15 O s 248 -1.006647 12 O pz 256 -1.004261 12 O pz Vector 330 Occ=0.000000D+00 E= 5.063057D+00 MO Center= -5.6D-01, -6.7D-01, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 4.354612 9 C s 140 -3.268855 6 C s 286 2.683527 13 N s 72 2.266491 3 C s 43 -2.166825 2 C s 228 -1.854806 11 C s 185 -1.626607 9 C s 344 -1.570217 15 O s 116 1.222395 4 C dzz 104 1.215059 4 C pz Vector 331 Occ=0.000000D+00 E= 5.102500D+00 MO Center= -4.4D-01, 1.7D+00, 4.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.584165 9 C s 43 -2.926674 2 C s 72 2.910332 3 C s 228 -2.747836 11 C s 192 2.224340 9 C pz 143 -2.096594 6 C pz 206 1.783988 10 H s 140 -1.534070 6 C s 191 -1.466269 9 C py 204 -1.428701 9 C dzz Vector 332 Occ=0.000000D+00 E= 5.111693D+00 MO Center= -1.3D+00, -1.2D+00, 3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 3.647802 13 N s 97 -2.385524 4 C s 286 1.619483 13 N s 102 -1.468718 4 C px 94 1.343911 4 C px 119 -1.349332 5 H s 68 1.332162 3 C s 75 -1.257392 3 C pz 100 1.177402 4 C pz 120 -1.179080 5 H s Vector 333 Occ=0.000000D+00 E= 5.165369D+00 MO Center= -5.5D-01, -6.0D-01, -1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 2.963731 14 O s 286 -1.781659 13 N s 287 -1.624154 13 N px 289 1.262050 13 N pz 309 -1.071380 14 O py 317 -1.019529 14 O py 96 0.985863 4 C pz 314 0.990652 14 O pz 185 -0.960442 9 C s 301 0.958225 13 N dzz Vector 334 Occ=0.000000D+00 E= 5.187484D+00 MO Center= -2.8D-01, 1.9D+00, -3.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.146812 9 C s 72 3.193727 3 C s 140 -3.056690 6 C s 43 -2.841501 2 C s 185 -2.334597 9 C s 228 -2.312393 11 C s 133 -2.202933 6 C px 181 1.945212 9 C s 182 -1.820963 9 C px 184 1.505469 9 C pz Vector 335 Occ=0.000000D+00 E= 5.238111D+00 MO Center= 1.4D+00, -3.6D-01, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 3.556942 11 C s 189 -3.529804 9 C s 40 3.508551 2 C px 43 3.211815 2 C s 68 3.038748 3 C s 69 3.046758 3 C px 41 2.901436 2 C py 72 -2.297957 3 C s 226 2.157277 11 C py 282 2.146457 13 N s Vector 336 Occ=0.000000D+00 E= 5.247383D+00 MO Center= -1.1D+00, -1.1D+00, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.615388 13 N s 189 3.338518 9 C s 93 -3.110330 4 C s 72 2.782655 3 C s 43 -2.499878 2 C s 286 -2.491471 13 N s 111 -2.335497 4 C dxx 64 2.269416 3 C s 228 -2.163668 11 C s 84 1.639227 3 C dxz Vector 337 Occ=0.000000D+00 E= 5.460783D+00 MO Center= -1.2D+00, -1.0D+00, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -2.161298 5 H s 285 2.162638 13 N pz 301 2.051529 13 N dzz 112 2.028324 4 C dxy 297 -1.942794 13 N dxy 100 1.821449 4 C pz 39 -1.690082 2 C s 96 1.552803 4 C pz 111 1.436848 4 C dxx 296 -1.443906 13 N dxx Vector 338 Occ=0.000000D+00 E= 5.520949D+00 MO Center= -1.4D+00, -1.2D+00, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 4.001774 13 N dxz 113 3.789275 4 C dxz 286 2.014687 13 N s 300 1.971064 13 N dyz 189 -1.811066 9 C s 115 1.617272 4 C dyz 292 -1.514407 13 N dxz 118 1.505263 5 H s 72 -1.451548 3 C s 116 1.388214 4 C dzz Vector 339 Occ=0.000000D+00 E= 5.567189D+00 MO Center= 1.9D+00, 2.6D-01, 1.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.791356 11 C s 39 1.717916 2 C s 140 1.183556 6 C s 10 -1.169318 1 O s 250 -1.118946 12 O px 286 -0.942415 13 N s 9 -0.936452 1 O pz 228 -0.890395 11 C s 226 0.838204 11 C py 7 -0.829559 1 O px Vector 340 Occ=0.000000D+00 E= 5.751406D+00 MO Center= 2.0D+00, 4.4D-01, 9.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.579019 11 C s 54 2.395001 2 C dxy 225 -2.288777 11 C px 39 -2.197094 2 C s 239 2.105078 11 C dxy 55 -1.956534 2 C dxz 41 -1.784466 2 C py 42 1.662602 2 C pz 226 -1.522657 11 C py 40 1.291957 2 C px Vector 341 Occ=0.000000D+00 E= 6.006359D+00 MO Center= 1.9D+00, -2.7D-01, 1.4D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.353749 9 C s 43 -2.327742 2 C s 72 2.248791 3 C s 228 -2.000313 11 C s 8 -1.662653 1 O py 361 -1.417868 16 H s 68 -1.384312 3 C s 140 -1.260368 6 C s 45 1.157827 2 C py 230 -1.048791 11 C py Vector 342 Occ=0.000000D+00 E= 6.173114D+00 MO Center= 2.1D+00, 9.8D-01, 5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.572341 2 C px 185 -2.006245 9 C s 41 1.905519 2 C py 68 1.816644 3 C s 140 1.721345 6 C s 251 1.531923 12 O py 225 -1.510838 11 C px 226 1.438486 11 C py 227 -1.373025 11 C pz 221 1.251675 11 C px Vector 343 Occ=0.000000D+00 E= 6.273642D+00 MO Center= -1.4D+00, -1.1D+00, -1.4D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 -2.169747 13 N s 118 2.143625 5 H s 296 2.036089 13 N dxx 111 -1.756780 4 C dxx 278 1.702708 13 N s 112 -1.669235 4 C dxy 281 -1.449906 13 N pz 297 1.415163 13 N dxy 64 1.367669 3 C s 337 -1.304829 15 O px Vector 344 Occ=0.000000D+00 E= 6.389880D+00 MO Center= -1.3D+00, -1.1D+00, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 2.308427 13 N px 298 -2.044310 13 N dxz 315 -1.503531 14 O s 308 1.345188 14 O px 344 1.312757 15 O s 283 1.273907 13 N px 337 1.251258 15 O px 280 1.021252 13 N py 113 -1.004666 4 C dxz 327 1.005094 14 O dxz Vector 345 Occ=0.000000D+00 E= 6.721391D+00 MO Center= -2.3D+00, -1.5D+00, -1.7D+00, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 1.411568 15 O dyz 189 0.929567 9 C s 140 -0.795371 6 C s 350 -0.778132 15 O dxz 358 -0.696435 15 O dyz 351 -0.526456 15 O dyy 72 0.518466 3 C s 349 -0.461868 15 O dxy 39 0.442941 2 C s 356 0.390536 15 O dxz Vector 346 Occ=0.000000D+00 E= 6.820544D+00 MO Center= -1.4D+00, -1.1D+00, -1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 1.933690 13 N s 185 -1.539272 9 C s 100 1.059334 4 C pz 69 0.995703 3 C px 224 -0.982924 11 C s 344 -0.928504 15 O s 323 -0.891883 14 O dyz 349 -0.828321 15 O dxy 41 0.814238 2 C py 282 0.816598 13 N s Vector 347 Occ=0.000000D+00 E= 6.827929D+00 MO Center= -1.5D+00, -1.1D+00, -1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.952967 9 C s 68 -1.350827 3 C s 283 -1.234975 13 N px 100 1.162653 4 C pz 98 1.130808 4 C px 140 -1.074976 6 C s 69 1.036820 3 C px 136 -1.036719 6 C s 189 1.038856 9 C s 282 1.023508 13 N s Vector 348 Occ=0.000000D+00 E= 6.845322D+00 MO Center= -5.3D-01, -6.6D-01, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 3.325490 9 C s 97 -2.294257 4 C s 189 2.232801 9 C s 286 1.881056 13 N s 224 -1.387577 11 C s 140 -1.250760 6 C s 315 -1.162472 14 O s 228 -1.110059 11 C s 43 -1.103369 2 C s 321 -1.075738 14 O dxz Vector 349 Occ=0.000000D+00 E= 6.911011D+00 MO Center= 2.3D+00, 1.3D+00, 2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 1.056771 6 C s 265 0.975437 12 O dyz 40 -0.921223 2 C px 263 -0.853776 12 O dxz 225 0.840568 11 C px 227 0.830390 11 C pz 242 0.770044 11 C dyz 136 0.754551 6 C s 253 -0.729168 12 O s 262 -0.727067 12 O dxy Vector 350 Occ=0.000000D+00 E= 6.920154D+00 MO Center= -1.2D+00, -1.0D+00, -1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.000629 9 C s 185 1.506176 9 C s 43 -1.307991 2 C s 228 -1.308499 11 C s 72 1.156576 3 C s 323 1.032981 14 O dyz 136 -1.003516 6 C s 349 -0.786388 15 O dxy 352 -0.770249 15 O dyz 321 -0.678174 14 O dxz Vector 351 Occ=0.000000D+00 E= 6.931659D+00 MO Center= 1.8D+00, 7.6D-02, 1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -1.222086 9 C s 19 1.154560 1 O dxy 72 -0.935602 3 C s 43 0.930835 2 C s 228 0.902436 11 C s 263 0.869593 12 O dxz 97 0.828235 4 C s 25 -0.736632 1 O dxy 265 0.651788 12 O dyz 22 -0.647620 1 O dyz Vector 352 Occ=0.000000D+00 E= 6.949137D+00 MO Center= 2.1D+00, 3.8D-01, 9.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.930678 11 C s 40 -1.286999 2 C px 68 -1.209428 3 C s 263 -0.990114 12 O dxz 189 -0.935367 9 C s 22 -0.865337 1 O dyz 41 -0.841080 2 C py 39 -0.785454 2 C s 185 0.764551 9 C s 265 -0.720796 12 O dyz Vector 353 Occ=0.000000D+00 E= 6.957686D+00 MO Center= -9.6D-01, -9.3D-01, -1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.856357 9 C s 140 -1.257298 6 C s 68 -1.069730 3 C s 224 -0.969996 11 C s 320 0.968054 14 O dxy 349 -0.848959 15 O dxy 225 0.773145 11 C px 186 0.751018 9 C px 189 0.700280 9 C s 187 -0.688944 9 C py Vector 354 Occ=0.000000D+00 E= 7.025463D+00 MO Center= -1.5D+00, -1.1D+00, -1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.953619 2 C s 283 0.852474 13 N px 349 0.745091 15 O dxy 350 -0.656736 15 O dxz 320 -0.606665 14 O dxy 319 -0.576647 14 O dxx 68 -0.557052 3 C s 353 -0.547780 15 O dzz 348 0.541641 15 O dxx 315 -0.510424 14 O s Vector 355 Occ=0.000000D+00 E= 7.047224D+00 MO Center= 2.0D+00, -3.7D-01, 1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.260732 11 C s 41 -1.580913 2 C py 68 -1.045673 3 C s 40 -0.903801 2 C px 18 0.874756 1 O dxx 23 -0.819465 1 O dzz 226 -0.816998 11 C py 42 0.785431 2 C pz 263 0.720033 12 O dxz 39 -0.688999 2 C s Vector 356 Occ=0.000000D+00 E= 7.113643D+00 MO Center= 1.7D+00, -2.6D-01, 1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.141740 1 O s 185 2.028612 9 C s 97 -1.451808 4 C s 253 1.301693 12 O s 226 -1.221829 11 C py 22 -1.149015 1 O dyz 20 -1.097803 1 O dxz 54 1.049879 2 C dxy 361 -1.012319 16 H s 26 0.896906 1 O dxz Vector 357 Occ=0.000000D+00 E= 7.150131D+00 MO Center= -1.0D+00, -9.6D-01, -1.4D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.383141 3 C s 97 -1.968507 4 C s 286 1.842660 13 N s 282 1.717429 13 N s 285 1.713862 13 N pz 228 -1.223497 11 C s 71 -1.047032 3 C pz 350 1.023325 15 O dxz 189 1.004651 9 C s 356 -0.982281 15 O dxz Vector 358 Occ=0.000000D+00 E= 7.252234D+00 MO Center= 2.3D+00, 9.1D-01, 6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.521925 12 O s 39 -2.532687 2 C s 228 2.240355 11 C s 239 -2.040430 11 C dxy 43 1.788102 2 C s 381 -1.717869 18 H s 140 -1.605721 6 C s 254 -1.602090 12 O px 54 -1.593001 2 C dxy 72 -1.313072 3 C s Vector 359 Occ=0.000000D+00 E= 7.301564D+00 MO Center= 2.1D+00, 3.1D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.390731 1 O s 253 2.720875 12 O s 185 -1.264303 9 C s 55 -1.180368 2 C dxz 262 -1.164052 12 O dxy 268 1.150813 12 O dxy 220 -1.125898 11 C s 225 -1.067204 11 C px 35 -0.990454 2 C s 20 -0.963860 1 O dxz Vector 360 Occ=0.000000D+00 E= 7.367178D+00 MO Center= -7.4D-01, -7.9D-01, -1.4D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.366140 14 O s 286 2.678018 13 N s 340 2.550819 15 O s 285 2.011830 13 N pz 312 -1.569393 14 O px 253 -1.398248 12 O s 278 -1.346873 13 N s 341 1.292690 15 O px 282 -1.250720 13 N s 100 1.208074 4 C pz Vector 361 Occ=0.000000D+00 E= 7.389377D+00 MO Center= -1.2D+00, -9.9D-01, -1.4D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.659403 15 O s 283 3.460148 13 N px 311 -3.097622 14 O s 185 -2.602485 9 C s 286 2.415979 13 N s 68 2.230785 3 C s 97 -2.130193 4 C s 253 1.701604 12 O s 315 -1.681275 14 O s 224 1.598979 11 C s Vector 362 Occ=0.000000D+00 E= 7.415269D+00 MO Center= 1.5D+00, 9.9D-03, 5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.447148 1 O s 253 -4.135522 12 O s 39 3.112842 2 C s 311 -2.686390 14 O s 40 -2.270027 2 C px 140 1.993666 6 C s 225 1.865246 11 C px 53 -1.832134 2 C dxx 35 -1.692134 2 C s 283 1.679753 13 N px Vector 363 Occ=0.000000D+00 E= 7.475777D+00 MO Center= 2.2D+00, 4.6D-01, 1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.688868 11 C s 43 2.442295 2 C s 189 -2.177758 9 C s 72 -1.731905 3 C s 381 -1.576970 18 H s 230 1.370429 11 C py 361 -1.278410 16 H s 253 1.221790 12 O s 255 1.227731 12 O py 12 -1.120752 1 O py Vector 364 Occ=0.000000D+00 E= 7.504239D+00 MO Center= 2.2D+00, 3.5D-01, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.067681 11 C px 40 -2.816722 2 C px 10 2.653197 1 O s 68 -2.501424 3 C s 253 -2.218025 12 O s 185 2.188316 9 C s 254 1.653933 12 O px 35 -1.572957 2 C s 255 1.545298 12 O py 257 -1.501772 12 O s Vector 365 Occ=0.000000D+00 E= 8.652100D+00 MO Center= 3.0D-01, -2.7D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 5.725904 9 C s 140 -4.543130 6 C s 35 -3.803534 2 C s 64 -3.604257 3 C s 224 -3.578525 11 C s 68 -3.461237 3 C s 72 3.134093 3 C s 220 -3.089571 11 C s 43 -3.029662 2 C s 39 -2.961590 2 C s Vector 366 Occ=0.000000D+00 E= 8.672040D+00 MO Center= -3.4D-01, 5.3D-01, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 3.841588 9 C s 132 -3.538193 6 C s 97 3.405203 4 C s 93 3.097376 4 C s 64 2.857002 3 C s 185 -2.795494 9 C s 181 -2.744356 9 C s 136 -2.576245 6 C s 72 2.402167 3 C s 224 -2.404808 11 C s Vector 367 Occ=0.000000D+00 E= 8.699030D+00 MO Center= -1.7D-01, 1.0D+00, 2.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.027912 9 C s 185 -4.697426 9 C s 132 -4.079359 6 C s 140 -4.032582 6 C s 43 -3.538608 2 C s 72 3.409362 3 C s 224 2.995235 11 C s 136 -2.919728 6 C s 228 -2.822694 11 C s 68 -2.691535 3 C s Vector 368 Occ=0.000000D+00 E= 8.896532D+00 MO Center= 1.5D-01, 4.6D-02, 5.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -5.116839 11 C s 97 -5.067133 4 C s 39 5.001847 2 C s 220 -3.054501 11 C s 136 2.829353 6 C s 68 2.791554 3 C s 35 2.763215 2 C s 93 -2.743109 4 C s 64 2.271769 3 C s 238 1.880238 11 C dxx Vector 369 Occ=0.000000D+00 E= 8.953919D+00 MO Center= -5.2D-01, 8.9D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 -5.910884 9 C s 136 5.579191 6 C s 97 4.885374 4 C s 68 -4.242050 3 C s 181 -3.568141 9 C s 132 3.272684 6 C s 93 2.409827 4 C s 64 -2.268738 3 C s 193 1.870946 9 C dxx 196 1.860572 9 C dyy Vector 370 Occ=0.000000D+00 E= 9.019324D+00 MO Center= 2.0D-01, 2.4D-01, 5.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.234830 2 C s 224 -6.088164 11 C s 68 -5.820022 3 C s 97 4.485391 4 C s 185 4.324459 9 C s 136 -2.929572 6 C s 35 2.722808 2 C s 64 -2.398497 3 C s 220 -2.297377 11 C s 181 2.284566 9 C s Vector 371 Occ=0.000000D+00 E= 1.270867D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 7.184833 13 N s 278 6.784443 13 N s 293 -3.243891 13 N dyy 290 -3.222303 13 N dxx 295 -3.237423 13 N dzz 296 -2.685972 13 N dxx 299 -2.686102 13 N dyy 301 -2.682853 13 N dzz 274 -1.857114 13 N s 185 -0.697820 9 C s Vector 372 Occ=0.000000D+00 E= 1.775434D+01 MO Center= 2.2D+00, 7.6D-01, 6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 6.388203 12 O s 253 5.184614 12 O s 6 4.188901 1 O s 10 3.031588 1 O s 261 -2.751967 12 O dxx 266 -2.741429 12 O dzz 264 -2.726343 12 O dyy 257 -2.592606 12 O s 140 -2.315669 6 C s 270 -2.261353 12 O dyy Vector 373 Occ=0.000000D+00 E= 1.778311D+01 MO Center= -1.4D+00, -1.1D+00, -1.7D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.547274 13 N s 336 5.716095 15 O s 340 5.483602 15 O s 344 -4.886165 15 O s 307 4.710196 14 O s 311 4.331736 14 O s 315 -3.045078 14 O s 348 -2.512057 15 O dxx 351 -2.506245 15 O dyy 353 -2.505287 15 O dzz Vector 374 Occ=0.000000D+00 E= 1.781462D+01 MO Center= 2.0D+00, -1.1D-01, 1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.366183 1 O s 10 5.911842 1 O s 253 -4.153302 12 O s 249 -3.878024 12 O s 18 -2.793828 1 O dxx 23 -2.799197 1 O dzz 21 -2.779309 1 O dyy 14 -2.748511 1 O s 39 2.421416 2 C s 24 -2.389212 1 O dxx Vector 375 Occ=0.000000D+00 E= 1.798220D+01 MO Center= -1.2D+00, -9.9D-01, -1.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.468409 15 O s 315 -6.315606 14 O s 311 6.250587 14 O s 307 5.611988 14 O s 340 -5.411002 15 O s 336 -4.747264 15 O s 287 4.208156 13 N px 319 -2.521236 14 O dxx 322 -2.522511 14 O dyy 324 -2.524190 14 O dzz Vector 376 Occ=0.000000D+00 E= 3.501134D+01 MO Center= -7.3D-01, 1.7D+00, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -6.510479 9 C s 136 6.201042 6 C s 132 5.133507 6 C s 43 4.026550 2 C s 72 -3.940624 3 C s 128 -3.674574 6 C s 228 3.473565 11 C s 185 3.398381 9 C s 97 -2.889279 4 C s 140 2.740000 6 C s Vector 377 Occ=0.000000D+00 E= 3.542301D+01 MO Center= -3.6D-01, -4.4D-01, 5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.070500 9 C s 140 -7.212944 6 C s 72 5.001866 3 C s 97 -4.943107 4 C s 68 -4.880409 3 C s 43 -4.746140 2 C s 185 -4.225622 9 C s 64 -3.683260 3 C s 228 -3.438387 11 C s 93 -3.225958 4 C s Vector 378 Occ=0.000000D+00 E= 3.560667D+01 MO Center= 6.8D-01, 2.3D-01, 5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 5.915593 11 C s 39 4.054883 2 C s 35 3.819562 2 C s 220 3.831721 11 C s 216 -2.991743 11 C s 185 -2.927233 9 C s 31 -2.790009 2 C s 97 -2.632766 4 C s 243 -2.076211 11 C dzz 241 -2.030202 11 C dyy Vector 379 Occ=0.000000D+00 E= 3.595162D+01 MO Center= -4.4D-01, 8.0D-01, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 7.875105 9 C s 97 -5.774644 4 C s 136 -5.727693 6 C s 181 3.679180 9 C s 68 3.363452 3 C s 177 -3.015860 9 C s 93 -2.768209 4 C s 224 -2.563480 11 C s 132 -2.363447 6 C s 89 2.328465 4 C s Vector 380 Occ=0.000000D+00 E= 3.631426D+01 MO Center= -4.5D-01, -1.2D-01, 4.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.217713 3 C s 97 -6.619107 4 C s 185 -4.899457 9 C s 64 4.356259 3 C s 136 3.780896 6 C s 181 -3.502769 9 C s 60 -3.088853 3 C s 228 2.863829 11 C s 93 -2.699684 4 C s 43 2.433108 2 C s Vector 381 Occ=0.000000D+00 E= 3.654414D+01 MO Center= 9.2D-01, 3.3D-01, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.333767 2 C s 224 -7.972746 11 C s 220 -4.165738 11 C s 35 4.125596 2 C s 68 -3.252051 3 C s 31 -3.218744 2 C s 216 3.214228 11 C s 238 2.421168 11 C dxx 53 -2.399967 2 C dxx 58 -2.164395 2 C dzz Vector 382 Occ=0.000000D+00 E= 5.102644D+01 MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 8.406373 13 N s 278 5.399975 13 N s 274 -4.507825 13 N s 301 -2.870910 13 N dzz 299 -2.823741 13 N dyy 296 -2.724180 13 N dxx 273 2.650481 13 N s 293 -2.661512 13 N dyy 290 -2.629756 13 N dxx 295 -2.641262 13 N dzz Vector 383 Occ=0.000000D+00 E= 6.736259D+01 MO Center= 2.0D+00, 4.6D-01, 7.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.455139 12 O s 249 3.964031 12 O s 10 3.700349 1 O s 6 3.394161 1 O s 245 -3.199423 12 O s 2 -2.719181 1 O s 257 -2.499016 12 O s 140 -2.426141 6 C s 14 -2.008366 1 O s 244 1.993271 12 O s Vector 384 Occ=0.000000D+00 E= 6.753239D+01 MO Center= -1.5D+00, -1.1D+00, -1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 7.262490 13 N s 340 5.842194 15 O s 344 -5.632952 15 O s 336 4.105586 15 O s 311 4.021585 14 O s 332 -3.455569 15 O s 307 2.993590 14 O s 315 -2.885872 14 O s 303 -2.525709 14 O s 331 2.149191 15 O s Vector 385 Occ=0.000000D+00 E= 6.779672D+01 MO Center= 2.1D+00, 1.9D-01, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.630746 1 O s 253 -5.057487 12 O s 6 4.001675 1 O s 2 -3.370634 1 O s 249 -3.278717 12 O s 14 -2.811225 1 O s 245 2.811485 12 O s 39 2.678646 2 C s 257 2.245852 12 O s 1 2.090182 1 O s Vector 386 Occ=0.000000D+00 E= 6.825626D+01 MO Center= -1.0D+00, -9.3D-01, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -7.207342 14 O s 344 7.067274 15 O s 311 6.593728 14 O s 340 -5.389796 15 O s 287 4.757818 13 N px 307 3.972281 14 O s 303 -3.419556 14 O s 336 -3.123720 15 O s 332 2.704336 15 O s 288 2.237780 13 N py Final MO vectors ---------------- global array: alpha evecs[1:389,1:389], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00010 -0.00006 0.00002 0.55272 -0.00000 -0.00000 2 -0.00002 -0.00002 0.00001 0.46324 0.00000 0.00001 3 -0.00000 0.00001 0.00000 -0.00084 -0.00001 -0.00005 4 -0.00003 0.00000 -0.00000 -0.00066 0.00001 0.00005 5 0.00004 0.00001 -0.00001 -0.00100 0.00000 -0.00009 6 0.00074 0.00012 -0.00002 0.02158 -0.00005 -0.00151 7 -0.00000 -0.00003 -0.00001 0.00072 0.00006 0.00033 8 0.00012 -0.00001 0.00001 0.00018 -0.00003 -0.00029 9 -0.00017 -0.00003 0.00002 0.00075 0.00000 0.00046 10 -0.00377 -0.00074 0.00027 0.03773 -0.00018 0.00406 11 0.00040 0.00000 0.00002 -0.00157 -0.00003 -0.00116 12 -0.00032 0.00015 -0.00001 0.00126 -0.00002 -0.00094 13 0.00042 -0.00001 -0.00016 -0.00122 -0.00001 0.00043 14 0.00117 -0.00014 -0.00153 -0.01988 0.00011 -0.00157 15 0.00020 0.00038 0.00075 0.00151 0.00040 0.00080 16 0.00039 0.00003 -0.00004 0.00024 -0.00018 0.00127 17 0.00010 0.00048 0.00081 0.00154 0.00017 -0.00029 18 0.00004 0.00002 -0.00001 -0.00706 0.00000 -0.00005 19 -0.00000 0.00000 -0.00000 -0.00016 -0.00002 -0.00007 20 0.00001 0.00001 0.00000 0.00013 -0.00001 -0.00006 21 0.00004 0.00002 -0.00001 -0.00691 0.00001 0.00003 22 -0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00006 23 0.00005 0.00003 -0.00001 -0.00709 -0.00000 0.00008 24 0.00053 0.00017 -0.00004 -0.01345 -0.00002 -0.00036 25 0.00001 -0.00002 -0.00001 0.00030 0.00013 0.00070 26 -0.00006 -0.00001 0.00001 -0.00023 0.00003 -0.00005 27 0.00063 0.00015 -0.00003 -0.01365 -0.00007 -0.00092 28 0.00009 -0.00007 -0.00001 0.00009 0.00004 0.00008 29 0.00056 0.00013 -0.00004 -0.01337 0.00003 -0.00116 30 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.01217 31 0.00002 -0.00004 0.00004 -0.00007 -0.00002 0.00992 32 0.00003 0.00002 -0.00000 0.00008 0.00002 0.00004 33 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00034 34 0.00002 0.00005 0.00000 0.00001 0.00003 -0.00025 35 0.00127 -0.00002 -0.00008 -0.00245 -0.00005 -0.00020 36 0.00009 -0.00001 0.00008 0.00040 0.00010 -0.00027 37 0.00029 0.00010 0.00016 -0.00040 0.00017 -0.00236 38 -0.00021 -0.00016 -0.00004 0.00063 -0.00019 0.00164 39 -0.00787 0.00104 -0.00080 0.01268 0.00045 -0.01144 40 0.00618 0.00039 0.00020 -0.00885 0.00035 -0.00278 41 -0.00008 -0.00012 -0.00127 0.00000 0.00025 -0.00191 42 0.00171 0.00038 0.00109 -0.00370 -0.00033 -0.00001 43 0.00372 -0.00780 -0.00263 0.00804 0.00122 0.01083 44 -0.00290 -0.00165 -0.00139 0.00811 -0.00271 -0.00458 45 0.00323 0.00234 -0.00077 -0.00355 -0.00140 -0.00696 46 -0.00275 -0.00351 -0.00170 0.00555 0.00036 0.00231 47 0.00011 -0.00005 0.00002 0.00013 -0.00008 -0.00027 48 -0.00002 0.00003 -0.00002 -0.00024 -0.00004 -0.00009 49 0.00004 0.00002 0.00002 0.00041 0.00002 -0.00014 50 0.00006 -0.00006 0.00003 -0.00004 -0.00001 -0.00049 51 -0.00006 -0.00003 -0.00000 -0.00015 0.00003 0.00048 52 0.00004 -0.00003 0.00004 0.00006 -0.00006 -0.00022 53 -0.00035 -0.00021 0.00002 -0.00065 0.00007 0.00207 54 -0.00090 -0.00025 0.00014 0.00073 0.00024 -0.00310 55 0.00004 -0.00015 -0.00031 0.00015 0.00041 0.00421 56 0.00047 -0.00006 0.00011 -0.00138 -0.00016 -0.00454 57 0.00031 0.00017 -0.00000 -0.00061 -0.00018 0.00635 58 0.00091 -0.00004 0.00008 -0.00130 0.00034 -0.00171 59 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 60 -0.00001 -0.00006 -0.00002 0.00002 0.00006 0.00002 61 -0.00004 0.00001 0.00000 0.00004 -0.00008 0.00003 62 -0.00005 -0.00000 -0.00001 0.00002 -0.00005 0.00018 63 0.00002 0.00007 0.00002 0.00002 -0.00010 -0.00000 64 0.00210 0.00145 0.00086 -0.00112 -0.00335 -0.00018 65 0.00037 -0.00015 -0.00020 0.00005 0.00044 -0.00042 66 0.00035 -0.00004 -0.00003 -0.00006 0.00029 -0.00106 67 -0.00006 -0.00036 -0.00025 -0.00005 0.00030 -0.00004 68 0.00036 -0.00121 0.00126 -0.00721 0.00501 0.00305 69 0.00208 -0.00054 -0.00168 -0.00236 0.00055 0.00245 70 0.00130 -0.00012 -0.00054 -0.00302 0.00075 0.00044 71 0.00027 -0.00043 -0.00158 0.00182 -0.00164 0.00077 72 0.00216 0.00470 0.00052 -0.00223 0.00087 -0.01232 73 0.00317 0.00547 0.00572 0.00042 0.00051 -0.00356 74 0.00136 0.00132 0.00423 0.00131 0.00171 0.00001 75 -0.00024 0.00197 -0.00452 0.00025 -0.00498 0.00123 76 0.00003 -0.00006 -0.00001 0.00004 -0.00000 -0.00019 77 0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00017 78 -0.00002 0.00001 0.00005 0.00007 -0.00007 -0.00011 79 0.00002 -0.00005 -0.00002 -0.00000 0.00001 -0.00002 80 -0.00005 0.00004 0.00003 -0.00007 -0.00005 0.00013 81 -0.00001 -0.00003 0.00001 0.00005 0.00007 0.00005 82 0.00129 0.00068 0.00045 -0.00133 -0.00087 0.00243 83 0.00066 0.00037 0.00046 -0.00092 0.00033 -0.00059 84 0.00003 0.00010 -0.00025 -0.00108 -0.00033 0.00428 85 0.00111 0.00053 0.00046 -0.00035 -0.00102 -0.00147 86 0.00010 -0.00034 -0.00017 0.00062 0.00101 0.00101 87 0.00117 0.00100 0.00027 -0.00117 -0.00370 -0.00040 88 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 89 0.00001 0.00004 0.00007 -0.00001 0.00004 -0.00003 90 0.00002 0.00001 -0.00003 -0.00002 0.00006 -0.00002 91 0.00000 0.00000 -0.00002 -0.00003 0.00008 0.00007 92 -0.00000 -0.00004 -0.00005 -0.00002 -0.00029 0.00009 93 -0.00105 -0.00116 0.00007 0.00168 0.00354 -0.00214 94 -0.00011 0.00008 0.00014 0.00023 -0.00059 -0.00034 95 -0.00000 0.00006 0.00011 0.00019 -0.00036 -0.00048 96 -0.00002 -0.00001 0.00013 0.00025 -0.00009 -0.00094 97 0.00186 0.00039 -0.00529 0.00041 -0.00306 0.00059 98 0.00019 -0.00013 -0.00138 0.00060 -0.00175 -0.00042 99 -0.00002 -0.00024 -0.00065 0.00119 -0.00104 -0.00070 100 0.00084 -0.00030 -0.00104 -0.00094 0.00063 0.00141 101 0.00342 0.00453 -0.00752 0.00113 0.00296 0.00116 102 0.00016 -0.00723 0.00085 0.00173 -0.00289 -0.00007 103 0.00038 -0.00331 -0.00117 0.00044 -0.00169 -0.00065 104 0.00129 0.00061 0.00911 0.00265 -0.00014 -0.00104 105 -0.00001 0.00007 0.00010 0.00003 0.00008 -0.00005 106 0.00000 0.00003 0.00006 -0.00002 -0.00009 0.00005 107 0.00002 0.00003 -0.00002 -0.00000 -0.00002 -0.00010 108 -0.00000 0.00003 0.00005 0.00000 0.00011 -0.00001 109 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00004 110 0.00001 0.00002 0.00006 0.00000 0.00003 -0.00008 111 -0.00046 -0.00111 -0.00037 0.00072 0.00331 -0.00068 112 -0.00004 -0.00088 -0.00091 0.00067 0.00328 -0.00106 113 -0.00004 -0.00043 -0.00066 0.00037 -0.00063 -0.00053 114 -0.00045 -0.00043 0.00041 0.00079 0.00168 -0.00092 115 0.00017 0.00006 0.00014 0.00036 -0.00062 -0.00100 116 -0.00078 -0.00098 -0.00057 0.00122 0.00145 -0.00119 117 -0.00003 -0.00003 -0.00000 0.00001 0.00008 -0.00002 118 0.00026 0.00104 0.00111 -0.00035 -0.00484 0.00037 119 -0.00038 -0.00055 -0.00118 -0.00005 -0.00018 -0.00044 120 -0.00025 -0.00447 -0.00044 0.00115 -0.00374 -0.00011 121 -0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00002 122 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00001 123 0.00001 -0.00004 -0.00008 -0.00001 0.00014 0.00003 124 0.00012 0.00012 0.00023 -0.00021 -0.00131 0.00018 125 0.00004 0.00015 0.00017 -0.00015 -0.00090 0.00001 126 -0.00001 -0.00001 -0.00007 0.00009 0.00079 -0.00027 127 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 128 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00005 129 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00020 130 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00012 131 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00005 132 0.00094 -0.00006 -0.00019 -0.00072 -0.00042 0.00178 133 0.00002 -0.00001 -0.00001 -0.00015 -0.00004 -0.00191 134 -0.00011 0.00014 -0.00000 0.00005 0.00002 0.00107 135 0.00012 -0.00003 0.00003 -0.00001 0.00001 0.00058 136 0.00096 -0.00227 -0.00012 0.00238 0.00338 0.00312 137 0.00030 -0.00030 -0.00011 0.00058 0.00064 -0.00048 138 -0.00069 0.00035 0.00002 -0.00025 -0.00099 0.00083 139 -0.00022 0.00010 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0.00000 0.00000 0.00000 383 0.39699 0.13880 0.00000 0.00000 0.00000 384 -0.00798 -0.00197 0.00000 0.00000 0.00000 385 -0.04388 -0.00547 0.00000 0.00000 0.00000 386 0.01708 0.00265 0.00000 0.00000 0.00000 387 -0.00014 -0.00263 0.00000 0.00000 0.00000 388 0.07719 -0.00363 0.00000 0.00000 0.00000 389 -0.03734 -0.00402 0.00000 0.00000 0.00000 center of mass -------------- x = 0.00694513 y = -0.05261683 z = -0.04398457 moments of inertia (a.u.) ------------------ 1733.921873722726 -467.800304857224 -611.365024477353 -467.800304857224 2000.071973834259 -133.500862462334 -611.365024477353 -133.500862462334 2210.500786782701 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -41.000000 -41.000000 82.000000 1 1 0 0 0.348502 0.174251 0.174251 -0.000000 1 0 1 0 0.872036 0.436018 0.436018 -0.000000 1 0 0 1 1.718459 0.859230 0.859230 -0.000000 2 2 0 0 -53.477071 -353.239325 -353.239325 653.001579 2 1 1 0 -2.883298 -118.865576 -118.865576 234.847854 2 1 0 1 -9.657531 -157.551037 -157.551037 305.444542 2 0 2 0 -37.189939 -288.135485 -288.135485 539.081030 2 0 1 1 -9.127641 -30.810088 -30.810088 52.492536 2 0 0 2 -54.416725 -227.868729 -227.868729 401.320732 Task times cpu: 1685.7s wall: 1689.2s 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-117376.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 41 is plotted max element 0.21196622469031534 Task times cpu: 2.1s wall: 2.1s 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-117376.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 42 is plotted max element 0.28665534877320836 Task times cpu: 2.1s wall: 2.1s 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: 744 744 1.10e+05 3755 7.30e+04 0 0 2.12e+04 number of processes/call 1.18e+00 2.99e+00 1.09e+00 0.00e+00 0.00e+00 bytes total: 9.73e+08 1.99e+08 4.84e+08 0.00e+00 0.00e+00 1.69e+05 bytes remote: 5.54e+08 1.62e+08 1.90e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4419360 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 149864 46937720 maximum total K-bytes 150 46938 maximum total M-bytes 1 47 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 1690.3s wall: 1693.9s # MYMACHINENAME: Eric Bylaska - arrow8.emsl.pnl.gov :MYMACHINENAME