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 82199 ######################## # # NWChemJobId: 5a7641fd49db985223171501 # # NWChem Input Generation (tnt_submit5) - The current time is Sat Feb 3 15:12:51 2018 # - adding tag homolumoresubmitjob:39635:homolumoresubmitjob osmiles:Cc1c[nH]c(=O)[nH]c1=O:osmiles to input deck. # # - pubchem_synonyms = ['thymine', '5-methyluracil', '65-71-4', 'Thymin', '2,4-Dihydroxy-5-methylpyrimidine', 'Thymine anhydrate', '2,4(1H,3H)-Pyrimidinedione, 5-methyl-', '5-methylpyrimidine-2,4(1H,3H)-dione', '5-methyl-2,4(1H,3H)-pyrimidinedione', 'Thy # # - queue_number = 82199 # - mformula = C5H6N2O2 # - name = /srv/arrows/Projects/Work/homolumo-39635.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = Cc1c[nH]c(=O)[nH]c1=O # - csmiles = Cc1c[nH]c(=O)[nH]c1=O # - InChI = InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) # - InChIKey = RWQNBRDOKXIBIV-UHFFFAOYSA-N # - pubchem_cid = 1135 # - pubchem_smiles = CC1=CNC(=O)NC1=O # - pubchem_iupac = 5-methyl-1H-pyrimidine-2,4-dione # - pubchem_synonym0 = thymine # - 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 # # # # O # # # # # | | # | | # | | # | | # | | # | | # H __| H # __ __/ \__ _/ # \_ __/ \__ _/ # \_ _/ \__ / # # N N # # # # | | # | | # | | # | | # | | # | __ | # |_ \_ __ # _/ \__ \_ _/_ \__ # _/ \__ \_ __/ \__ \__ # _/ \_ \_ __/ \__ \__ # __/ \__ _/ \__ # H \__/ O # | # | # | # | # | # | # | # | # | # | # ___________ H # __/ \ # __/ \ # __/ | # \ # H \ # \ # # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:39635:homolumoresubmitjob osmiles:Cc1c[nH]c(=O)[nH]c1=O:osmiles echo start dft-b3lyp-C5H6N2O2-82199 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -2.708545 0.229258 0.181707 C -1.214668 0.268745 0.084649 C -0.495096 1.406143 0.050984 N 0.879072 1.418919 -0.040371 H 1.388864 2.285851 -0.065856 C 1.655209 0.274291 -0.106634 O 2.865637 0.296890 -0.187693 N 0.903923 -0.884135 -0.070289 H 1.425132 -1.747885 -0.114135 C -0.491671 -1.003287 0.022120 O -1.010983 -2.103287 0.045211 H -3.123998 1.234432 0.236069 H -3.025368 -0.327821 1.063851 H -3.140462 -0.280356 -0.680280 H -0.959024 2.381343 0.094065 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 2.096000 1.635000 1.635000 2.126000 1.172000 2.096000 1.576000 2.126000 1.172000 2.096000 1.576000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-C5H6N2O2-82199.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 33 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C5H6N2O2-82199.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 34 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 82199 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we20961 program = /home/bylaska/bin/nwchem date = Sat Feb 3 15:29:04 2018 compiled = Fri_Jan_12_16:50:57_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C5H6N2O2-82199. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C5H6N2O2-82199.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 62259194 doubles = 475.0 Mbytes stack = 62259199 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=C5H6N2O2 charge=0 mult=1 machinejob:Shirky ------------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -2.71391947 0.23094321 0.18146164 2 C 6.0000 -1.22004247 0.27043021 0.08440364 3 C 6.0000 -0.50047047 1.40782821 0.05073864 4 N 7.0000 0.87369753 1.42060421 -0.04061636 5 H 1.0000 1.38348953 2.28753621 -0.06610136 6 C 6.0000 1.64983453 0.27597621 -0.10687936 7 O 8.0000 2.86026253 0.29857521 -0.18793836 8 N 7.0000 0.89854853 -0.88244979 -0.07053436 9 H 1.0000 1.41975753 -1.74619979 -0.11438036 10 C 6.0000 -0.49704547 -1.00160179 0.02187464 11 O 8.0000 -1.01635747 -2.10160179 0.04496564 12 H 1.0000 -3.12937247 1.23611721 0.23582364 13 H 1.0000 -3.03074247 -0.32613579 1.06360564 14 H 1.0000 -3.14583647 -0.27867079 -0.68052536 15 H 1.0000 -0.96439847 2.38302821 0.09381964 Atomic Mass ----------- C 12.000000 N 14.003070 H 1.007825 O 15.994910 Effective nuclear repulsion energy (a.u.) 439.6194155320 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 15 geometry C -2.71391947 0.23094321 0.18146164 C -1.22004247 0.27043021 0.08440364 C -0.50047047 1.40782821 0.05073864 N 0.87369753 1.42060421 -0.04061636 H 1.38348953 2.28753621 -0.06610136 C 1.64983453 0.27597621 -0.10687936 O 2.86026253 0.29857521 -0.18793836 N 0.89854853 -0.88244979 -0.07053436 H 1.41975753 -1.74619979 -0.11438036 C -0.49704547 -1.00160179 0.02187464 O -1.01635747 -2.10160179 0.04496564 H -3.12937247 1.23611721 0.23582364 H -3.03074247 -0.32613579 1.06360564 H -3.14583647 -0.27867079 -0.68052536 H -0.96439847 2.38302821 0.09381964 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.82995 | 1.49755 3 C | 2 C | 2.54419 | 1.34633 4 N | 3 C | 2.60265 | 1.37726 5 H | 4 N | 1.90113 | 1.00604 6 C | 4 N | 2.61640 | 1.38454 7 O | 6 C | 2.29290 | 1.21335 8 N | 6 C | 2.61008 | 1.38120 9 H | 8 N | 1.90820 | 1.00977 10 C | 2 C | 2.76746 | 1.46448 10 C | 8 N | 2.65264 | 1.40372 11 O | 10 C | 2.29912 | 1.21664 12 H | 1 C | 2.05792 | 1.08900 13 H | 1 C | 2.06049 | 1.09036 14 H | 1 C | 2.06082 | 1.09054 15 H | 3 C | 2.04239 | 1.08079 ------------------------------------------------------------------------------ number of included internuclear distances: 15 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 12 H | 111.07 2 C | 1 C | 13 H | 110.84 2 C | 1 C | 14 H | 110.87 12 H | 1 C | 13 H | 108.68 12 H | 1 C | 14 H | 108.64 13 H | 1 C | 14 H | 106.60 1 C | 2 C | 3 C | 123.85 1 C | 2 C | 10 C | 118.19 3 C | 2 C | 10 C | 117.96 2 C | 3 C | 4 N | 122.87 2 C | 3 C | 15 H | 122.13 4 N | 3 C | 15 H | 115.00 3 C | 4 N | 5 H | 121.02 3 C | 4 N | 6 C | 123.70 5 H | 4 N | 6 C | 115.29 4 N | 6 C | 7 O | 123.16 4 N | 6 C | 8 N | 112.78 7 O | 6 C | 8 N | 124.06 6 C | 8 N | 9 H | 115.82 6 C | 8 N | 10 C | 127.86 9 H | 8 N | 10 C | 116.32 2 C | 10 C | 8 N | 114.83 2 C | 10 C | 11 O | 125.01 8 N | 10 C | 11 O | 120.16 ------------------------------------------------------------------------------ number of included internuclear angles: 24 ============================================================================== 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=C5H6N2O2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d 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 6.000 2.096 2 6.000 1.635 3 6.000 1.635 4 7.000 2.126 5 1.000 1.172 6 6.000 2.096 7 8.000 1.576 8 7.000 2.126 9 1.000 1.172 10 6.000 2.096 11 8.000 1.576 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -5.12856415 0.43641939 0.34291277 2.096 2 -2.30554596 0.51103900 0.15949975 1.635 3 -0.94575205 2.66040956 0.09588212 1.635 4 1.65104893 2.68455270 -0.07675380 2.126 5 2.61441612 4.32281663 -0.12491346 1.172 6 3.11773519 0.52151942 -0.20197271 2.096 7 5.40511244 0.56422534 -0.35515201 1.576 8 1.69801051 -1.66758830 -0.13329062 2.126 9 2.68295270 -3.29983912 -0.21614755 1.172 10 -0.93927974 -1.89275293 0.04133707 2.096 11 -1.92063712 -3.97145152 0.08497273 1.576 12 -5.91365648 2.33592282 0.44564205 1.172 13 -5.72727281 -0.61630727 2.00992321 1.172 14 -5.94476893 -0.52661143 -1.28600647 1.172 15 -1.82244885 4.50327034 0.17729341 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 85, 0 ) 0 2 ( 13, 0 ) 0 3 ( 22, 0 ) 0 4 ( 65, 0 ) 0 5 ( 20, 0 ) 0 6 ( 37, 0 ) 0 7 ( 64, 0 ) 0 8 ( 57, 0 ) 0 9 ( 20, 0 ) 0 10 ( 36, 0 ) 0 11 ( 64, 0 ) 0 12 ( 29, 0 ) 0 13 ( 31, 0 ) 0 14 ( 29, 0 ) 0 15 ( 62, 0 ) 0 number of -cosmo- surface points = 634 molecular surface = 151.584 angstrom**2 molecular volume = 95.737 angstrom**3 G(cav/disp) = 1.618 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 15 No. of electrons : 66 Alpha electrons : 33 Beta electrons : 33 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: 321 number of shells: 135 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 16.0 434 N 0.65 49 15.0 434 H 0.35 45 16.0 434 O 0.60 49 17.0 434 Grid pruning is: on Number of quadrature shells: 711 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 2 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.52263E-06 Largest S eigenvalue : 8.01945E-06 !! The overlap matrix has 2 vectors deemed linearly dependent with eigenvalues: 4.52D-06 8.02D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -449.51600583 Non-variational initial energy ------------------------------ Total energy = -455.211191 1-e energy = -1482.593132 2-e energy = 587.762525 HOMO = -0.265163 LUMO = -0.020815 Time after variat. SCF: 65.2 Time prior to 1st pass: 65.2 Grid integrated density: 65.998758007965 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248922 Stack Space remaining (MW): 62.26 62257124 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -453.8750438317 -8.93D+02 5.98D+01 3.35D+00 146.7 Grid integrated density: 65.999797896555 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -448.7109235694 5.16D+00 1.12D+01 3.03D+01 240.6 Grid integrated density: 65.999836327786 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -451.6346463679 -2.92D+00 3.34D+00 8.61D+00 334.6 Grid integrated density: 65.999854753923 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 4 -451.8558638104 -2.21D-01 6.93D+01 7.36D+00 428.6 d= 0,ls=0.0,diis 5 -454.1707605809 -2.31D+00 5.56D-02 1.16D+00 510.2 d= 0,ls=0.0,diis 6 -454.2608082587 -9.00D-02 3.59D-03 2.95D-01 591.7 Resetting Diis d= 0,ls=0.0,diis 7 -454.2884792034 -2.77D-02 7.01D-04 5.82D-02 673.2 d= 0,ls=0.0,diis 8 -454.2940620292 -5.58D-03 5.73D-04 6.33D-03 755.3 d= 0,ls=0.0,diis 9 -454.2913428135 2.72D-03 3.03D-04 3.06D-02 837.3 d= 0,ls=0.0,diis 10 -454.2949066841 -3.56D-03 2.10D-05 7.44D-05 919.3 d= 0,ls=0.0,diis 11 -454.2949147991 -8.12D-06 8.01D-06 1.99D-05 1001.4 d= 0,ls=0.0,diis 12 -454.2949165212 -1.72D-06 2.25D-06 1.81D-06 1083.4 d= 0,ls=0.0,diis 13 -454.2949166956 -1.74D-07 7.78D-07 1.14D-07 1165.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246354 Stack Space remaining (MW): 62.26 62257124 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -454.3166833232 -2.18D-02 1.67D-03 1.47D-02 1257.4 d= 0,ls=0.0,diis 2 -454.3194285309 -2.75D-03 2.56D-04 2.89D-02 1349.4 d= 0,ls=0.0,diis 3 -454.3221571992 -2.73D-03 1.38D-04 1.43D-03 1441.4 d= 0,ls=0.0,diis 4 -454.3222767980 -1.20D-04 3.80D-05 2.58D-04 1533.4 d= 0,ls=0.0,diis 5 -454.3222979880 -2.12D-05 1.57D-05 7.96D-05 1625.3 d= 0,ls=0.0,diis 6 -454.3223064031 -8.42D-06 4.57D-06 4.55D-06 1717.3 d= 0,ls=0.0,diis 7 -454.3223068363 -4.33D-07 1.56D-06 1.07D-06 1809.3 Total DFT energy = -454.322306836329 One electron energy = -1488.658751399155 Coulomb energy = 655.118807760768 Exchange-Corr. energy = -60.495500127689 Nuclear repulsion energy = 439.619415531964 COSMO energy = 0.093721397783 Numeric. integr. density = 65.999949203368 Total iterative time = 1744.1s COSMO solvation results ----------------------- gas phase energy = -454.294916695646 sol phase energy = -454.322306836329 (electrostatic) solvation energy = 0.027390140683 ( 17.19 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913121D+01 MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.552683 7 O s 157 0.463276 7 O s 165 0.044269 7 O s Vector 2 Occ=2.000000D+00 E=-1.912789D+01 MO Center= -1.0D+00, -2.1D+00, 4.5D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 0.552691 11 O s 254 0.463232 11 O s 262 0.047279 11 O s Vector 3 Occ=2.000000D+00 E=-1.438947D+01 MO Center= 8.7D-01, 1.4D+00, -4.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.559201 4 N s 89 0.457130 4 N s 97 0.058628 4 N s Vector 4 Occ=2.000000D+00 E=-1.438485D+01 MO Center= 9.0D-01, -8.8D-01, -7.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.559191 8 N s 186 0.457105 8 N s 194 0.066761 8 N s Vector 5 Occ=2.000000D+00 E=-1.034289D+01 MO Center= 1.6D+00, 2.8D-01, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.565329 6 C s 128 0.452888 6 C s 136 0.076016 6 C s 132 0.026776 6 C s Vector 6 Occ=2.000000D+00 E=-1.030962D+01 MO Center= -5.0D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 0.565300 10 C s 225 0.452876 10 C s 233 0.063035 10 C s 229 0.029136 10 C s Vector 7 Occ=2.000000D+00 E=-1.024728D+01 MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565188 3 C s 60 0.452727 3 C s 68 0.056644 3 C s 64 0.032894 3 C s Vector 8 Occ=2.000000D+00 E=-1.020210D+01 MO Center= -1.2D+00, 2.7D-01, 8.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565164 2 C s 31 0.452624 2 C s 39 0.057165 2 C s 43 -0.051900 2 C s 14 0.047234 1 C s 35 0.033901 2 C s 44 0.025223 2 C px Vector 9 Occ=2.000000D+00 E=-1.017545D+01 MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565211 1 C s 2 0.452811 1 C s 10 0.057051 1 C s 6 0.037592 1 C s 14 0.035425 1 C s 43 -0.035302 2 C s Vector 10 Occ=2.000000D+00 E=-1.100980D+00 MO Center= 1.7D+00, 6.3D-02, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.355748 7 O s 132 0.242906 6 C s 165 0.241975 7 O s 190 0.183210 8 N s 93 0.158495 4 N s 258 0.134600 11 O s 157 -0.123135 7 O s 136 0.107738 6 C s 128 -0.106635 6 C s 229 0.102427 10 C s Vector 11 Occ=2.000000D+00 E=-1.073427D+00 MO Center= -2.8D-01, -1.4D+00, 3.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 0.415365 11 O s 262 0.309223 11 O s 229 0.208272 10 C s 161 -0.182655 7 O s 165 -0.148977 7 O s 254 -0.144377 11 O s 233 0.102978 10 C s 225 -0.095307 10 C s 253 -0.093742 11 O s 260 0.091135 11 O py Vector 12 Occ=2.000000D+00 E=-9.927252D-01 MO Center= 9.8D-01, 5.7D-01, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.352193 4 N s 161 -0.263644 7 O s 165 -0.189685 7 O s 190 0.183854 8 N s 64 0.151179 3 C s 97 0.140735 4 N s 258 -0.132930 11 O s 133 -0.123458 6 C px 89 -0.118149 4 N s 262 -0.100588 11 O s Vector 13 Occ=2.000000D+00 E=-9.413761D-01 MO Center= 7.4D-01, -1.8D-01, -5.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.404925 8 N s 93 -0.271583 4 N s 194 0.187714 8 N s 258 -0.152594 11 O s 97 -0.140567 4 N s 186 -0.138694 8 N s 262 -0.102966 11 O s 134 -0.100439 6 C py 64 -0.096311 3 C s 89 0.094868 4 N s Vector 14 Occ=2.000000D+00 E=-8.237215D-01 MO Center= -9.2D-01, 4.4D-01, 6.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.338880 2 C s 64 0.224026 3 C s 6 0.190081 1 C s 14 0.141311 1 C s 39 0.135363 2 C s 93 -0.132783 4 N s 43 -0.129519 2 C s 31 -0.128757 2 C s 229 0.119285 10 C s 30 -0.086764 2 C s Vector 15 Occ=2.000000D+00 E=-7.202832D-01 MO Center= -9.6D-01, 5.3D-01, 6.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.302043 1 C s 64 -0.251565 3 C s 132 0.184553 6 C s 94 0.138479 4 N px 10 0.126585 1 C s 2 -0.112293 1 C s 161 -0.107651 7 O s 68 -0.096599 3 C s 36 -0.095010 2 C px 165 -0.093990 7 O s Vector 16 Occ=2.000000D+00 E=-6.863659D-01 MO Center= -2.2D-01, 4.4D-03, 1.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 0.259192 10 C s 6 -0.173935 1 C s 64 -0.152879 3 C s 191 -0.152082 8 N px 262 -0.113431 11 O s 258 -0.108729 11 O s 134 0.107712 6 C py 187 -0.103370 8 N px 215 -0.102032 9 H s 231 0.100176 10 C py Vector 17 Occ=2.000000D+00 E=-6.754669D-01 MO Center= 4.3D-01, 7.1D-02, -2.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.236467 6 C s 192 0.160618 8 N py 229 -0.147811 10 C s 95 -0.139972 4 N py 191 0.137151 8 N px 6 -0.131036 1 C s 118 -0.121875 5 H s 258 0.121255 11 O s 64 0.114105 3 C s 93 -0.110764 4 N s Vector 18 Occ=2.000000D+00 E=-5.777570D-01 MO Center= -3.3D-02, 5.6D-01, 8.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.210623 4 N px 35 0.197014 2 C s 65 -0.179128 3 C px 90 0.142867 4 N px 6 -0.134417 1 C s 61 -0.125901 3 C px 192 -0.112516 8 N py 215 0.112051 9 H s 118 0.110065 5 H s 98 0.100739 4 N px Vector 19 Occ=2.000000D+00 E=-5.758192D-01 MO Center= -7.5D-02, 1.4D-01, 7.0D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.168538 4 N py 230 0.166561 10 C px 37 0.162413 2 C py 134 0.156732 6 C py 191 -0.137108 8 N px 64 0.118145 3 C s 91 -0.115913 4 N py 226 0.113191 10 C px 33 0.111956 2 C py 41 0.108862 2 C py Vector 20 Occ=2.000000D+00 E=-5.245097D-01 MO Center= 4.8D-01, 3.4D-01, -2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 0.211435 8 N py 215 -0.172754 9 H s 95 0.150516 4 N py 188 0.145290 8 N py 66 0.127407 3 C py 214 -0.126744 9 H s 118 0.122682 5 H s 313 0.118171 15 H s 65 -0.117283 3 C px 191 -0.107064 8 N px Vector 21 Occ=2.000000D+00 E=-4.974862D-01 MO Center= 8.6D-01, 1.4D-02, -5.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 0.206078 6 C pz 193 0.179134 8 N pz 96 0.157685 4 N pz 197 0.145917 8 N pz 164 0.141228 7 O pz 131 0.137148 6 C pz 232 0.131168 10 C pz 100 0.127614 4 N pz 168 0.120133 7 O pz 189 0.117491 8 N pz Vector 22 Occ=2.000000D+00 E=-4.935897D-01 MO Center= 5.0D-01, -5.2D-01, -3.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.217211 11 O s 260 -0.201837 11 O py 165 0.198940 7 O s 162 0.190483 7 O px 258 0.189697 11 O s 161 0.155535 7 O s 229 -0.149240 10 C s 132 -0.148197 6 C s 264 -0.148455 11 O py 256 -0.144818 11 O py Vector 23 Occ=2.000000D+00 E=-4.703933D-01 MO Center= 1.3D+00, -2.0D-01, -8.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.262746 7 O px 165 0.223391 7 O s 133 -0.189397 6 C px 158 0.189077 7 O px 166 0.186288 7 O px 161 0.175911 7 O s 260 0.166328 11 O py 129 -0.131877 6 C px 262 -0.128420 11 O s 264 0.125986 11 O py Vector 24 Occ=2.000000D+00 E=-4.449885D-01 MO Center= -7.8D-01, 2.7D-01, 5.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.198651 3 C py 262 0.145997 11 O s 313 0.145009 15 H s 62 0.142512 3 C py 231 0.139734 10 C py 259 -0.137005 11 O px 260 -0.132584 11 O py 37 -0.129721 2 C py 70 0.120669 3 C py 312 0.117331 15 H s Vector 25 Occ=2.000000D+00 E=-4.392734D-01 MO Center= -6.1D-01, -3.6D-01, 3.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 261 0.172061 11 O pz 232 0.161495 10 C pz 9 0.157262 1 C pz 265 0.149333 11 O pz 164 -0.148533 7 O pz 135 -0.142028 6 C pz 168 -0.127406 7 O pz 257 0.117716 11 O pz 5 0.112993 1 C pz 303 -0.110629 14 H s Vector 26 Occ=2.000000D+00 E=-4.118492D-01 MO Center= -1.7D+00, 1.3D-01, 6.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.250405 1 C px 36 -0.236522 2 C px 3 0.172567 1 C px 32 -0.160627 2 C px 40 -0.143799 2 C px 11 0.138529 1 C px 303 -0.115606 14 H s 35 0.114444 2 C s 64 -0.098699 3 C s 94 -0.094651 4 N px Vector 27 Occ=2.000000D+00 E=-4.116312D-01 MO Center= -1.5D+00, -3.8D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.205615 1 C pz 261 -0.175097 11 O pz 293 0.153332 13 H s 265 -0.151084 11 O pz 5 0.146174 1 C pz 232 -0.144370 10 C pz 13 0.131097 1 C pz 257 -0.119772 11 O pz 303 -0.117244 14 H s 193 -0.112071 8 N pz Vector 28 Occ=2.000000D+00 E=-3.925950D-01 MO Center= -2.4D+00, 3.2D-01, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.260978 1 C py 283 0.224064 12 H s 4 0.188019 1 C py 12 0.177085 1 C py 282 0.163010 12 H s 293 -0.109463 13 H s 284 0.105060 12 H s 231 0.102038 10 C py 303 -0.102054 14 H s 259 -0.096082 11 O px Vector 29 Occ=2.000000D+00 E=-3.694544D-01 MO Center= 4.8D-01, 8.1D-01, -2.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.244878 4 N pz 100 0.209607 4 N pz 164 -0.202648 7 O pz 67 0.192769 3 C pz 168 -0.177702 7 O pz 92 0.160845 4 N pz 160 -0.138784 7 O pz 71 0.127638 3 C pz 63 0.126978 3 C pz 9 -0.102170 1 C pz Vector 30 Occ=2.000000D+00 E=-3.244569D-01 MO Center= 1.9D+00, 7.0D-02, -1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.362256 7 O py 167 0.338393 7 O py 159 0.252269 7 O py 151 0.142441 6 C dxy 190 0.134348 8 N s 259 -0.107056 11 O px 263 -0.099775 11 O px 260 0.096325 11 O py 138 -0.093509 6 C py 171 0.089146 7 O py Vector 31 Occ=2.000000D+00 E=-3.129095D-01 MO Center= 7.7D-01, -9.2D-01, -6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.315564 8 N pz 197 0.285500 8 N pz 261 -0.232386 11 O pz 265 -0.211808 11 O pz 189 0.207715 8 N pz 164 -0.203591 7 O pz 168 -0.184811 7 O pz 257 -0.159196 11 O pz 160 -0.139669 7 O pz 201 0.066298 8 N pz Vector 32 Occ=2.000000D+00 E=-2.970285D-01 MO Center= -3.1D-01, -1.4D+00, 5.7D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 0.323932 11 O px 263 0.314524 11 O px 255 0.226211 11 O px 163 0.167269 7 O py 167 0.162664 7 O py 260 -0.157984 11 O py 264 -0.152221 11 O py 234 -0.132298 10 C px 191 0.131568 8 N px 159 0.115854 7 O py Vector 33 Occ=2.000000D+00 E=-2.530623D-01 MO Center= -3.2D-01, 4.2D-01, 2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249769 2 C pz 96 -0.214415 4 N pz 42 0.211337 2 C pz 100 -0.209580 4 N pz 34 0.164164 2 C pz 67 0.161619 3 C pz 71 0.153903 3 C pz 164 0.148024 7 O pz 168 0.144210 7 O pz 92 -0.141809 4 N pz Vector 34 Occ=0.000000D+00 E=-5.310285D-02 MO Center= -4.5D-01, 1.0D-01, 3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.444963 2 C pz 75 -0.437080 3 C pz 71 -0.387710 3 C pz 236 0.351010 10 C pz 67 -0.268391 3 C pz 232 0.240949 10 C pz 104 0.205075 4 N pz 265 -0.201306 11 O pz 197 -0.185076 8 N pz 42 0.181991 2 C pz Vector 35 Occ=0.000000D+00 E=-1.221717D-02 MO Center= 9.4D-01, 9.3D-02, -6.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 0.559078 6 C pz 46 0.546991 2 C pz 135 0.346183 6 C pz 240 -0.280565 10 C pz 236 -0.270775 10 C pz 75 -0.264942 3 C pz 168 -0.250830 7 O pz 172 -0.242248 7 O pz 42 0.232122 2 C pz 131 0.228677 6 C pz Vector 36 Occ=0.000000D+00 E=-8.252498D-03 MO Center= -2.1D-01, 4.1D-01, 9.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.024727 1 C s 315 -1.656127 15 H s 237 1.499322 10 C s 74 1.420670 3 C py 43 -1.295609 2 C s 305 -0.986160 14 H s 295 -0.965846 13 H s 239 0.918126 10 C py 101 0.892209 4 N s 140 -0.643155 6 C s Vector 37 Occ=0.000000D+00 E= 5.764368D-03 MO Center= -1.3D+00, 5.4D-01, 8.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.884187 1 C s 43 -6.348073 2 C s 237 3.106161 10 C s 44 1.471019 2 C px 72 -1.471102 3 C s 295 -1.329635 13 H s 305 -1.333266 14 H s 239 1.168062 10 C py 285 -0.991562 12 H s 120 0.946949 5 H s Vector 38 Occ=0.000000D+00 E= 1.015791D-02 MO Center= 2.5D-01, 4.4D-01, -8.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.517421 1 C s 43 -2.381374 2 C s 315 -2.061852 15 H s 217 1.852840 9 H s 237 1.623562 10 C s 44 1.468196 2 C px 74 1.267617 3 C py 238 -1.214544 10 C px 285 -1.073411 12 H s 120 -1.029171 5 H s Vector 39 Occ=0.000000D+00 E= 3.180899D-02 MO Center= -1.8D+00, -3.6D-01, 6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 305 -2.501280 14 H s 295 2.380483 13 H s 75 0.787153 3 C pz 46 -0.745844 2 C pz 17 -0.715708 1 C pz 240 0.645421 10 C pz 143 0.625406 6 C pz 104 -0.423510 4 N pz 201 -0.375383 8 N pz 43 0.254136 2 C s Vector 40 Occ=0.000000D+00 E= 3.521268D-02 MO Center= -2.4D-01, 6.5D-01, 6.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 3.391766 15 H s 237 -2.445715 10 C s 43 2.224589 2 C s 44 -2.192103 2 C px 140 -2.187740 6 C s 74 -2.089328 3 C py 217 1.905481 9 H s 285 1.881326 12 H s 73 1.751502 3 C px 14 -1.697612 1 C s Vector 41 Occ=0.000000D+00 E= 4.021615D-02 MO Center= -5.3D-01, 2.6D-01, 4.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -5.629211 2 C s 14 5.524611 1 C s 285 -3.452336 12 H s 315 2.699369 15 H s 141 -2.310884 6 C px 237 2.300861 10 C s 72 -1.898059 3 C s 140 1.569184 6 C s 238 -1.510723 10 C px 74 -1.463046 3 C py Vector 42 Occ=0.000000D+00 E= 4.717352D-02 MO Center= -1.9D-01, 1.2D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.897713 1 C s 43 -7.039321 2 C s 237 4.546901 10 C s 198 -3.129010 8 N s 44 2.706054 2 C px 15 2.641906 1 C px 101 -2.501114 4 N s 120 -2.271024 5 H s 140 2.088143 6 C s 73 2.037291 3 C px Vector 43 Occ=0.000000D+00 E= 5.522952D-02 MO Center= -2.5D-01, -9.1D-02, -1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 305 -2.862496 14 H s 295 2.827830 13 H s 17 -1.481771 1 C pz 46 1.462595 2 C pz 143 -1.375743 6 C pz 240 -1.134998 10 C pz 75 -0.821760 3 C pz 201 0.676875 8 N pz 104 0.517164 4 N pz 172 0.127437 7 O pz Vector 44 Occ=0.000000D+00 E= 7.042618D-02 MO Center= -5.9D-02, 4.5D-01, 9.0D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.451548 2 C s 14 -16.605202 1 C s 44 -7.091674 2 C px 237 -6.426755 10 C s 72 5.353936 3 C s 315 -5.143771 15 H s 45 -4.447895 2 C py 15 -3.905134 1 C px 141 -3.715988 6 C px 140 3.438240 6 C s Vector 45 Occ=0.000000D+00 E= 7.179636D-02 MO Center= -1.2D+00, -1.4D-01, 4.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 4.733039 12 H s 315 -2.615796 15 H s 295 -2.429140 13 H s 239 -2.405162 10 C py 43 2.331249 2 C s 305 -2.141264 14 H s 16 -1.903998 1 C py 266 -1.816042 11 O s 142 1.756613 6 C py 238 1.633635 10 C px Vector 46 Occ=0.000000D+00 E= 7.498038D-02 MO Center= -1.0D+00, 6.4D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.506963 1 C pz 305 1.489272 14 H s 75 1.409177 3 C pz 295 -1.192120 13 H s 240 -0.810837 10 C pz 46 -0.799765 2 C pz 43 -0.566189 2 C s 14 0.379737 1 C s 236 0.348044 10 C pz 285 -0.311127 12 H s Vector 47 Occ=0.000000D+00 E= 8.859376D-02 MO Center= -1.1D+00, 6.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.709656 1 C s 43 -18.361805 2 C s 237 10.169256 10 C s 140 -9.709505 6 C s 44 8.615890 2 C px 15 6.830547 1 C px 315 -5.723210 15 H s 74 5.086657 3 C py 239 4.218344 10 C py 72 -2.831174 3 C s Vector 48 Occ=0.000000D+00 E= 1.021202D-01 MO Center= -8.5D-01, 3.2D-01, 6.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.331704 1 C pz 294 -0.899297 13 H s 304 0.894532 14 H s 43 0.655728 2 C s 46 -0.558792 2 C pz 240 -0.518862 10 C pz 14 -0.485897 1 C s 71 -0.434287 3 C pz 42 0.418102 2 C pz 236 -0.417053 10 C pz Vector 49 Occ=0.000000D+00 E= 1.063312D-01 MO Center= -8.8D-01, 1.6D+00, 8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.324152 2 C s 14 -15.531825 1 C s 237 -8.397165 10 C s 315 8.039835 15 H s 44 -7.798074 2 C px 74 -6.904047 3 C py 140 -5.872224 6 C s 238 5.247959 10 C px 239 -4.088095 10 C py 45 -3.925871 2 C py Vector 50 Occ=0.000000D+00 E= 1.085890D-01 MO Center= 9.0D-02, -5.0D-01, -5.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 295 -3.058411 13 H s 240 2.924842 10 C pz 305 2.860187 14 H s 46 -2.396957 2 C pz 17 2.044896 1 C pz 143 -1.759741 6 C pz 75 1.348999 3 C pz 43 -0.940427 2 C s 14 0.812581 1 C s 315 -0.571921 15 H s Vector 51 Occ=0.000000D+00 E= 1.103518D-01 MO Center= 3.8D-01, -1.1D-01, -4.7D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.099919 2 C s 14 -8.820107 1 C s 101 -7.926650 4 N s 198 7.010734 8 N s 73 5.833795 3 C px 237 -5.671576 10 C s 72 4.383775 3 C s 120 -4.399100 5 H s 217 3.456032 9 H s 142 3.426602 6 C py Vector 52 Occ=0.000000D+00 E= 1.199919D-01 MO Center= -1.7D+00, -2.3D-01, 1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.418562 1 C s 43 -15.371330 2 C s 238 -7.041140 10 C px 237 5.074104 10 C s 45 4.904425 2 C py 198 3.790177 8 N s 217 3.802548 9 H s 295 -3.334033 13 H s 305 -3.323768 14 H s 44 3.267470 2 C px Vector 53 Occ=0.000000D+00 E= 1.220432D-01 MO Center= 5.3D-01, 6.0D-01, -3.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 7.967449 6 C py 73 -6.684350 3 C px 140 6.017420 6 C s 72 -4.137005 3 C s 102 -3.612335 4 N px 238 3.397342 10 C px 315 3.161520 15 H s 285 -3.047232 12 H s 45 -2.939288 2 C py 43 -2.733990 2 C s Vector 54 Occ=0.000000D+00 E= 1.249329D-01 MO Center= -5.4D-01, 7.7D-01, 2.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.953353 2 C s 238 7.375487 10 C px 72 6.431091 3 C s 45 -5.874087 2 C py 140 -5.664057 6 C s 44 -4.674694 2 C px 74 4.533379 3 C py 141 3.898891 6 C px 15 -3.276111 1 C px 285 -2.841946 12 H s Vector 55 Occ=0.000000D+00 E= 1.301319D-01 MO Center= -1.2D+00, 6.7D-01, 7.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.937324 1 C pz 295 -4.312838 13 H s 305 4.148494 14 H s 46 -2.343288 2 C pz 294 -0.966832 13 H s 240 0.888304 10 C pz 304 0.887741 14 H s 143 0.616518 6 C pz 75 -0.540822 3 C pz 104 -0.497501 4 N pz Vector 56 Occ=0.000000D+00 E= 1.376746D-01 MO Center= 2.8D-01, -6.7D-01, -2.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 8.365331 6 C s 73 -6.180650 3 C px 14 -5.801698 1 C s 285 -4.543570 12 H s 16 3.794672 1 C py 141 -3.756740 6 C px 217 3.076617 9 H s 45 -3.058149 2 C py 238 -3.010070 10 C px 233 -2.721475 10 C s Vector 57 Occ=0.000000D+00 E= 1.495014D-01 MO Center= -1.1D+00, 2.0D-01, 7.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 7.349268 2 C pz 75 -3.217530 3 C pz 240 -3.091642 10 C pz 17 -1.961237 1 C pz 44 0.606726 2 C px 143 0.567693 6 C pz 42 -0.467213 2 C pz 238 -0.288878 10 C px 305 0.273260 14 H s 13 -0.266308 1 C pz Vector 58 Occ=0.000000D+00 E= 1.510862D-01 MO Center= -5.6D-01, 6.5D-01, 5.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -8.402918 2 C s 14 7.873154 1 C s 140 -6.352291 6 C s 315 4.908153 15 H s 72 -4.059235 3 C s 103 3.964776 4 N py 198 3.936119 8 N s 285 3.719808 12 H s 217 3.573113 9 H s 142 3.537306 6 C py Vector 59 Occ=0.000000D+00 E= 1.579397D-01 MO Center= -1.1D+00, 9.5D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -11.782955 2 C s 14 11.459682 1 C s 140 7.561716 6 C s 315 6.255202 15 H s 72 -5.962670 3 C s 285 -5.016614 12 H s 73 4.561165 3 C px 16 3.475604 1 C py 101 -3.381815 4 N s 44 -3.197122 2 C px Vector 60 Occ=0.000000D+00 E= 1.705058D-01 MO Center= -4.4D-01, 1.3D+00, 4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 315 -9.194870 15 H s 74 8.582136 3 C py 285 8.094915 12 H s 238 5.189640 10 C px 15 4.823364 1 C px 103 -3.908112 4 N py 101 -3.742160 4 N s 198 -3.736045 8 N s 44 -3.716174 2 C px 140 3.651294 6 C s Vector 61 Occ=0.000000D+00 E= 1.752021D-01 MO Center= -1.3D+00, -2.1D-03, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -29.851862 2 C s 14 27.489800 1 C s 44 12.788147 2 C px 237 12.036955 10 C s 15 6.713541 1 C px 72 -6.583272 3 C s 45 5.045599 2 C py 239 4.548763 10 C py 140 -4.180680 6 C s 200 -3.688923 8 N py Vector 62 Occ=0.000000D+00 E= 1.783478D-01 MO Center= -1.6D+00, -9.8D-02, 8.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 305 -5.299723 14 H s 295 5.186566 13 H s 17 -4.162978 1 C pz 46 1.948405 2 C pz 43 1.732263 2 C s 240 -1.707937 10 C pz 104 -1.657236 4 N pz 14 -1.255809 1 C s 201 1.182859 8 N pz 13 1.118600 1 C pz Vector 63 Occ=0.000000D+00 E= 1.832383D-01 MO Center= -3.0D-01, -1.2D-01, -4.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 9.182900 10 C px 198 -7.747360 8 N s 45 7.536374 2 C py 16 -6.475961 1 C py 142 -6.311710 6 C py 14 5.601531 1 C s 285 5.222351 12 H s 200 4.313625 8 N py 74 -4.250996 3 C py 239 -4.007007 10 C py Vector 64 Occ=0.000000D+00 E= 1.988343D-01 MO Center= 3.4D-01, 2.1D-01, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.880928 4 N s 140 -8.765586 6 C s 43 7.909412 2 C s 14 -7.093578 1 C s 198 5.291897 8 N s 238 4.629782 10 C px 136 -4.458181 6 C s 237 -4.322779 10 C s 44 -3.975704 2 C px 315 -3.419508 15 H s Vector 65 Occ=0.000000D+00 E= 2.007684D-01 MO Center= -8.3D-01, 5.0D-01, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -52.379915 2 C s 14 50.595288 1 C s 44 25.051160 2 C px 237 24.698777 10 C s 15 12.000940 1 C px 45 10.928651 2 C py 72 -8.829486 3 C s 140 -6.643891 6 C s 239 6.227163 10 C py 238 -5.246788 10 C px Vector 66 Occ=0.000000D+00 E= 2.047267D-01 MO Center= -8.1D-01, -4.4D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.746275 1 C s 43 -7.494604 2 C s 237 3.744605 10 C s 44 3.495060 2 C px 201 -2.494479 8 N pz 240 2.249410 10 C pz 294 -2.175231 13 H s 15 1.991546 1 C px 304 1.967529 14 H s 45 1.612774 2 C py Vector 67 Occ=0.000000D+00 E= 2.079689D-01 MO Center= -7.6D-01, -1.4D-01, 6.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 58.067827 1 C s 43 -52.891349 2 C s 237 27.186583 10 C s 44 22.888297 2 C px 140 -14.908592 6 C s 15 13.737074 1 C px 45 10.412005 2 C py 72 -9.981771 3 C s 199 5.805228 8 N px 39 3.619535 2 C s Vector 68 Occ=0.000000D+00 E= 2.148797D-01 MO Center= 2.8D-02, 4.4D-01, -3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.574319 2 C s 73 9.425010 3 C px 72 9.276922 3 C s 238 9.301496 10 C px 140 -8.815400 6 C s 198 -6.335222 8 N s 101 -5.667640 4 N s 44 -5.324585 2 C px 102 5.139833 4 N px 68 4.771728 3 C s Vector 69 Occ=0.000000D+00 E= 2.162579D-01 MO Center= 5.2D-01, 7.8D-01, -4.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.044648 4 N pz 75 -2.543722 3 C pz 201 1.912255 8 N pz 46 1.683247 2 C pz 143 -1.616793 6 C pz 73 -1.067643 3 C px 140 1.049900 6 C s 240 -0.989717 10 C pz 294 -0.985873 13 H s 304 0.959524 14 H s Vector 70 Occ=0.000000D+00 E= 2.371757D-01 MO Center= 1.1D-01, -1.4D-01, 8.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.249256 4 N s 140 -6.689139 6 C s 198 6.125421 8 N s 136 -5.264493 6 C s 233 -3.859508 10 C s 43 -3.833339 2 C s 44 3.216138 2 C px 200 2.904189 8 N py 141 2.370053 6 C px 238 -2.152415 10 C px Vector 71 Occ=0.000000D+00 E= 2.412568D-01 MO Center= -1.2D-01, 7.8D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.718389 1 C s 43 -9.764680 2 C s 73 8.174704 3 C px 140 -7.611951 6 C s 315 7.518114 15 H s 74 -6.741489 3 C py 45 5.177955 2 C py 72 -4.409511 3 C s 68 -3.464489 3 C s 200 2.949120 8 N py Vector 72 Occ=0.000000D+00 E= 2.458348D-01 MO Center= -1.5D-01, -4.8D-01, -5.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 29.035793 1 C s 43 -25.006512 2 C s 140 -11.094158 6 C s 237 9.932712 10 C s 44 9.476506 2 C px 15 7.589922 1 C px 73 7.449094 3 C px 239 6.164380 10 C py 198 5.981083 8 N s 45 5.742433 2 C py Vector 73 Occ=0.000000D+00 E= 2.465303D-01 MO Center= 1.5D+00, -3.5D-01, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.295829 1 C s 43 -2.897863 2 C s 46 2.632788 2 C pz 240 -2.264644 10 C pz 143 -2.249660 6 C pz 172 1.928665 7 O pz 17 -1.888996 1 C pz 295 1.618790 13 H s 305 -1.577554 14 H s 201 1.491844 8 N pz Vector 74 Occ=0.000000D+00 E= 2.637814D-01 MO Center= 3.1D-01, 5.3D-01, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.928335 2 C s 14 -5.016556 1 C s 233 4.254998 10 C s 198 -4.023852 8 N s 140 -3.546265 6 C s 285 3.552328 12 H s 102 3.505330 4 N px 314 3.383767 15 H s 141 -2.947370 6 C px 237 -2.941349 10 C s Vector 75 Occ=0.000000D+00 E= 2.683252D-01 MO Center= 3.5D-01, -1.7D-01, -2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.163208 2 C s 14 -21.920884 1 C s 44 -13.631590 2 C px 237 -10.608277 10 C s 238 10.074142 10 C px 45 -9.608835 2 C py 198 6.450029 8 N s 72 5.698448 3 C s 140 -5.139078 6 C s 142 4.699096 6 C py Vector 76 Occ=0.000000D+00 E= 2.821905D-01 MO Center= 7.1D-01, -1.6D-02, -4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 15.295965 6 C s 14 -11.882994 1 C s 141 -8.542152 6 C px 238 -8.284187 10 C px 101 -7.025243 4 N s 198 6.229146 8 N s 136 5.586727 6 C s 73 -5.285879 3 C px 74 5.154261 3 C py 15 -4.498357 1 C px Vector 77 Occ=0.000000D+00 E= 2.872785D-01 MO Center= -3.0D-01, -9.0D-01, 7.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.246587 2 C s 14 -13.518499 1 C s 198 10.305191 8 N s 101 -8.837738 4 N s 237 -8.856598 10 C s 238 -8.337531 10 C px 73 7.551462 3 C px 239 -7.240289 10 C py 72 6.920668 3 C s 44 -5.550946 2 C px Vector 78 Occ=0.000000D+00 E= 2.979557D-01 MO Center= 2.2D-01, -1.2D+00, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 5.042885 10 C pz 101 -4.295661 4 N s 46 -3.779728 2 C pz 198 3.757948 8 N s 73 2.602673 3 C px 269 -2.548605 11 O pz 143 -2.491257 6 C pz 14 2.197233 1 C s 140 -2.084895 6 C s 45 1.886459 2 C py Vector 79 Occ=0.000000D+00 E= 2.985692D-01 MO Center= 9.7D-01, 1.3D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.564338 4 N s 198 -14.648017 8 N s 73 -8.776781 3 C px 140 7.934205 6 C s 45 -7.135721 2 C py 142 -6.997312 6 C py 14 -6.944678 1 C s 74 5.116195 3 C py 315 -4.685933 15 H s 120 3.635247 5 H s Vector 80 Occ=0.000000D+00 E= 3.074113D-01 MO Center= -1.2D-01, 5.0D-01, -1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.301859 1 C s 74 12.058177 3 C py 315 -9.687828 15 H s 198 -9.464120 8 N s 237 8.083275 10 C s 101 -7.353345 4 N s 73 6.575205 3 C px 216 6.209918 9 H s 15 6.081637 1 C px 103 -6.017314 4 N py Vector 81 Occ=0.000000D+00 E= 3.198954D-01 MO Center= -1.0D+00, 4.3D-01, 7.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 17.576065 2 C px 43 -13.194026 2 C s 14 10.969943 1 C s 140 -9.854501 6 C s 101 -9.200248 4 N s 237 8.201093 10 C s 74 6.175618 3 C py 315 -5.957350 15 H s 15 5.274324 1 C px 103 -5.275885 4 N py Vector 82 Occ=0.000000D+00 E= 3.267915D-01 MO Center= 4.2D-01, 6.3D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.126766 1 C s 43 -12.240054 2 C s 237 8.271385 10 C s 103 -7.564048 4 N py 142 7.282368 6 C py 74 6.836049 3 C py 198 -6.257952 8 N s 119 6.157833 5 H s 102 -5.750096 4 N px 199 5.382604 8 N px Vector 83 Occ=0.000000D+00 E= 3.356324D-01 MO Center= 2.9D-01, -7.8D-02, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 25.520977 1 C s 140 -24.901887 6 C s 237 14.978109 10 C s 44 14.055388 2 C px 43 -13.280323 2 C s 141 9.854222 6 C px 238 6.586612 10 C px 102 5.167030 4 N px 73 4.658548 3 C px 10 4.584187 1 C s Vector 84 Occ=0.000000D+00 E= 3.469216D-01 MO Center= -7.2D-02, -5.9D-01, -1.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 37.027591 2 C s 14 -28.610595 1 C s 238 12.717195 10 C px 44 -11.623089 2 C px 72 11.211528 3 C s 237 -10.728533 10 C s 45 -6.574326 2 C py 39 6.328829 2 C s 74 5.295755 3 C py 102 5.282191 4 N px Vector 85 Occ=0.000000D+00 E= 3.577878D-01 MO Center= -4.1D-01, -2.0D-01, 1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 266 9.200185 11 O s 74 -7.673645 3 C py 198 -6.506905 8 N s 45 5.817656 2 C py 169 5.738070 7 O s 14 -5.570337 1 C s 200 5.333616 8 N py 237 -4.860382 10 C s 142 -4.763896 6 C py 103 4.428610 4 N py Vector 86 Occ=0.000000D+00 E= 3.733256D-01 MO Center= 3.9D-01, 1.4D-01, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.039450 2 C s 200 -11.031431 8 N py 103 -9.777786 4 N py 14 -8.502911 1 C s 119 6.061225 5 H s 216 -5.881884 9 H s 68 -5.825241 3 C s 44 -5.785507 2 C px 237 -5.699259 10 C s 45 -5.286283 2 C py Vector 87 Occ=0.000000D+00 E= 3.916056D-01 MO Center= 2.8D-01, -1.7D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.671557 2 C s 44 -8.599727 2 C px 14 -8.106186 1 C s 74 -7.957413 3 C py 169 -6.876755 7 O s 237 -6.259499 10 C s 239 -5.878057 10 C py 315 5.698879 15 H s 73 4.795232 3 C px 200 4.712203 8 N py Vector 88 Occ=0.000000D+00 E= 4.092476D-01 MO Center= 2.6D-01, -6.3D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -30.731076 2 C s 14 28.667587 1 C s 44 14.323375 2 C px 237 12.818811 10 C s 169 10.644146 7 O s 72 -8.349032 3 C s 266 -8.000140 11 O s 15 5.915692 1 C px 140 -5.896072 6 C s 45 5.791558 2 C py Vector 89 Occ=0.000000D+00 E= 4.324815D-01 MO Center= -2.0D+00, 4.5D-01, 1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.132638 1 C pz 305 1.974094 14 H s 295 -1.929015 13 H s 304 1.938265 14 H s 294 -1.868900 13 H s 46 -1.184817 2 C pz 293 0.978730 13 H s 303 -0.967688 14 H s 13 -0.830247 1 C pz 86 -0.412468 3 C dyz Vector 90 Occ=0.000000D+00 E= 4.542676D-01 MO Center= -2.1D-01, -1.3D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.695352 1 C s 39 9.186251 2 C s 233 9.198681 10 C s 140 -8.221852 6 C s 43 -8.030884 2 C s 198 -7.729475 8 N s 237 7.595315 10 C s 199 6.749537 8 N px 68 -5.876349 3 C s 136 -5.894219 6 C s Vector 91 Occ=0.000000D+00 E= 4.568070D-01 MO Center= -1.2D+00, 1.6D-01, 7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 53.544037 1 C s 43 -51.527346 2 C s 237 23.464559 10 C s 44 21.451200 2 C px 15 11.239479 1 C px 72 -10.872959 3 C s 45 10.668616 2 C py 140 -10.102230 6 C s 10 8.442549 1 C s 233 -7.969729 10 C s Vector 92 Occ=0.000000D+00 E= 4.692894D-01 MO Center= -1.1D-01, 9.0D-01, 1.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.772448 3 C s 199 5.424955 8 N px 73 4.725901 3 C px 70 -4.433244 3 C py 103 4.378529 4 N py 40 -4.097292 2 C px 101 -3.974586 4 N s 10 -3.932672 1 C s 119 -3.936546 5 H s 198 3.809342 8 N s Vector 93 Occ=0.000000D+00 E= 4.781631D-01 MO Center= -1.2D+00, 4.1D-01, 5.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.010706 1 C pz 43 1.542726 2 C s 14 -1.463852 1 C s 295 -1.457918 13 H s 305 1.336248 14 H s 304 1.055508 14 H s 294 -1.025543 13 H s 75 -0.782405 3 C pz 13 -0.666241 1 C pz 293 0.621200 13 H s Vector 94 Occ=0.000000D+00 E= 4.898563D-01 MO Center= -2.3D+00, -5.4D-02, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.711497 1 C s 43 -18.082860 2 C s 237 7.935225 10 C s 238 -6.973588 10 C px 44 6.832208 2 C px 136 -6.268500 6 C s 266 -5.461891 11 O s 16 5.029464 1 C py 233 5.016560 10 C s 10 4.917319 1 C s Vector 95 Occ=0.000000D+00 E= 5.113426D-01 MO Center= -6.3D-01, 2.3D-01, 5.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.009278 2 C s 43 4.142533 2 C s 102 3.901449 4 N px 69 3.794336 3 C px 73 3.359846 3 C px 41 3.306368 2 C py 136 3.073378 6 C s 238 3.032219 10 C px 140 -2.858409 6 C s 101 -2.756295 4 N s Vector 96 Occ=0.000000D+00 E= 5.241616D-01 MO Center= -1.9D+00, -3.7D-02, 1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 3.345195 2 C pz 13 2.268044 1 C pz 17 -2.169796 1 C pz 305 -1.978014 14 H s 295 1.886544 13 H s 304 1.608648 14 H s 240 -1.580937 10 C pz 294 -1.543179 13 H s 75 -1.113574 3 C pz 14 -0.973115 1 C s Vector 97 Occ=0.000000D+00 E= 5.330441D-01 MO Center= -4.8D-01, -1.2D-01, -4.7D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.362868 2 C s 14 -20.036676 1 C s 44 -13.402161 2 C px 237 -10.541600 10 C s 136 -10.038167 6 C s 233 -7.395504 10 C s 140 -7.349867 6 C s 200 7.091962 8 N py 198 6.704228 8 N s 45 -6.102067 2 C py Vector 98 Occ=0.000000D+00 E= 5.412744D-01 MO Center= -8.0D-01, 1.3D+00, 5.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.768859 3 C pz 304 1.214216 14 H s 294 -0.995594 13 H s 75 -0.933633 3 C pz 17 0.925032 1 C pz 67 -0.739316 3 C pz 143 0.681384 6 C pz 10 -0.608277 1 C s 46 -0.603350 2 C pz 13 0.543839 1 C pz Vector 99 Occ=0.000000D+00 E= 5.506741D-01 MO Center= -5.0D-01, 9.5D-01, 5.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 11.069630 10 C s 73 -8.813746 3 C px 101 8.468247 4 N s 68 -7.384280 3 C s 198 -7.340958 8 N s 14 -7.070279 1 C s 140 6.705636 6 C s 45 -5.938803 2 C py 136 5.958973 6 C s 314 -4.970736 15 H s Vector 100 Occ=0.000000D+00 E= 5.673647D-01 MO Center= -2.4D+00, 3.8D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.595507 1 C s 43 -16.721822 2 C s 14 15.964326 1 C s 237 8.146112 10 C s 6 -6.274398 1 C s 44 5.447568 2 C px 74 4.847686 3 C py 72 -4.220178 3 C s 15 4.051072 1 C px 284 -4.029352 12 H s Vector 101 Occ=0.000000D+00 E= 5.706115D-01 MO Center= 5.9D-04, -4.1D-01, -4.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.008321 2 C s 14 -2.610797 1 C s 10 -2.511471 1 C s 295 1.686819 13 H s 305 -1.577100 14 H s 13 1.428035 1 C pz 139 -1.410050 6 C pz 236 1.410260 10 C pz 304 1.339607 14 H s 237 -1.271020 10 C s Vector 102 Occ=0.000000D+00 E= 5.731436D-01 MO Center= 2.7D-01, 2.3D-01, -1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.291881 2 C s 101 -13.313711 4 N s 14 -11.544811 1 C s 198 -9.868138 8 N s 68 9.200536 3 C s 44 -8.523930 2 C px 238 7.273015 10 C px 72 6.679490 3 C s 119 5.875020 5 H s 97 -5.767058 4 N s Vector 103 Occ=0.000000D+00 E= 5.860253D-01 MO Center= -1.3D+00, -6.2D-02, 1.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.036017 1 C pz 295 1.898918 13 H s 305 -1.889392 14 H s 294 -1.840558 13 H s 46 -1.759104 2 C pz 304 1.732182 14 H s 139 1.233960 6 C pz 293 -1.062012 13 H s 28 -1.055890 1 C dyz 303 1.057744 14 H s Vector 104 Occ=0.000000D+00 E= 5.952653D-01 MO Center= -1.2D+00, 1.0D-01, 8.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 11.591355 10 C s 198 -6.228067 8 N s 39 -5.386197 2 C s 238 3.759495 10 C px 12 3.249773 1 C py 229 -3.054684 10 C s 284 -2.754136 12 H s 199 2.445307 8 N px 285 2.248026 12 H s 14 2.064265 1 C s Vector 105 Occ=0.000000D+00 E= 6.147759D-01 MO Center= -7.0D-01, 4.9D-01, -4.1D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.912097 2 C s 136 -16.240784 6 C s 14 -15.751856 1 C s 68 -13.379619 3 C s 237 -10.754449 10 C s 140 -9.743331 6 C s 101 9.540640 4 N s 44 -7.528994 2 C px 10 -6.801778 1 C s 198 6.579386 8 N s Vector 106 Occ=0.000000D+00 E= 6.156839D-01 MO Center= 2.2D-01, 3.0D-01, 6.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.584970 2 C s 14 -4.051848 1 C s 136 -4.017483 6 C s 68 -2.778658 3 C s 237 -2.610437 10 C s 140 -2.243314 6 C s 101 2.099843 4 N s 44 -1.812286 2 C px 10 -1.739721 1 C s 198 1.632091 8 N s Vector 107 Occ=0.000000D+00 E= 6.213923D-01 MO Center= -2.6D-01, 8.0D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 8.565112 3 C py 39 8.213918 2 C s 136 -7.879354 6 C s 198 6.755404 8 N s 233 -5.815026 10 C s 314 -5.826534 15 H s 315 -5.461852 15 H s 14 -5.346894 1 C s 45 -5.340521 2 C py 68 5.327017 3 C s Vector 108 Occ=0.000000D+00 E= 6.311021D-01 MO Center= -8.4D-01, 3.0D-01, 5.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.014856 2 C pz 46 -1.988503 2 C pz 236 -1.383532 10 C pz 136 -0.872403 6 C s 17 0.796082 1 C pz 75 0.782313 3 C pz 240 0.709552 10 C pz 13 -0.609743 1 C pz 71 -0.572294 3 C pz 249 0.563842 10 C dxz Vector 109 Occ=0.000000D+00 E= 6.354532D-01 MO Center= 1.2D+00, 5.3D-01, -7.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 19.082361 6 C s 43 -8.852465 2 C s 140 7.611291 6 C s 39 7.487700 2 C s 10 -6.163559 1 C s 132 -5.538590 6 C s 101 -5.393864 4 N s 169 -4.724428 7 O s 74 -4.583693 3 C py 44 4.513443 2 C px Vector 110 Occ=0.000000D+00 E= 6.381374D-01 MO Center= 1.7D-01, -2.1D-01, -1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.597619 1 C s 43 -10.819005 2 C s 10 9.071406 1 C s 237 7.802481 10 C s 199 7.617518 8 N px 39 -6.214935 2 C s 142 5.360977 6 C py 102 -4.620176 4 N px 101 -4.571191 4 N s 140 -4.396056 6 C s Vector 111 Occ=0.000000D+00 E= 6.613418D-01 MO Center= -3.9D-01, 2.8D-01, 3.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 18.410479 10 C s 43 16.778469 2 C s 68 13.079886 3 C s 39 -7.595951 2 C s 198 -7.297311 8 N s 14 -7.089402 1 C s 238 7.100585 10 C px 72 6.989441 3 C s 74 6.769093 3 C py 44 -6.531387 2 C px Vector 112 Occ=0.000000D+00 E= 6.727408D-01 MO Center= -1.5D-01, 3.8D-01, 2.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.295294 1 C s 39 -7.911240 2 C s 74 6.094463 3 C py 314 -4.664791 15 H s 40 4.425666 2 C px 73 -4.331937 3 C px 136 -4.230832 6 C s 266 -4.151359 11 O s 69 -4.056732 3 C px 216 3.977307 9 H s Vector 113 Occ=0.000000D+00 E= 6.910698D-01 MO Center= -7.9D-01, 5.0D-02, 4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.804847 2 C s 233 -8.364178 10 C s 44 7.501824 2 C px 14 -6.303249 1 C s 119 -5.972060 5 H s 103 5.620211 4 N py 200 5.428698 8 N py 40 4.867174 2 C px 102 4.891382 4 N px 140 -4.793515 6 C s Vector 114 Occ=0.000000D+00 E= 7.028255D-01 MO Center= 1.8D-01, 8.9D-01, -5.7D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.695102 2 C pz 13 -1.489466 1 C pz 104 -1.028271 4 N pz 46 -1.002636 2 C pz 75 0.965425 3 C pz 304 -0.863590 14 H s 126 0.695247 5 H pz 44 -0.539407 2 C px 71 -0.538191 3 C pz 152 0.527096 6 C dxz Vector 115 Occ=0.000000D+00 E= 7.047751D-01 MO Center= -4.4D-01, 2.2D-01, 4.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 9.049368 8 N py 216 7.528746 9 H s 238 7.073563 10 C px 39 7.033616 2 C s 101 6.971962 4 N s 198 -6.921353 8 N s 119 -6.244115 5 H s 233 -6.144744 10 C s 103 5.806048 4 N py 10 -5.341066 1 C s Vector 116 Occ=0.000000D+00 E= 7.132794D-01 MO Center= 4.6D-01, -5.9D-01, -7.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.750328 2 C pz 201 1.749763 8 N pz 198 -1.688459 8 N s 240 -1.572786 10 C pz 17 -0.983209 1 C pz 139 -0.957849 6 C pz 101 0.925828 4 N s 140 0.874380 6 C s 295 0.849067 13 H s 41 -0.831789 2 C py Vector 117 Occ=0.000000D+00 E= 7.150816D-01 MO Center= 4.6D-01, -1.4D-02, -1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 12.148400 8 N s 140 -6.889592 6 C s 39 6.805302 2 C s 101 -6.149367 4 N s 97 -5.708517 4 N s 41 5.206910 2 C py 70 4.248699 3 C py 138 4.259339 6 C py 10 -4.120831 1 C s 14 3.870476 1 C s Vector 118 Occ=0.000000D+00 E= 7.375126D-01 MO Center= 9.2D-01, 2.1D-01, -5.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.694825 1 C s 43 -15.344417 2 C s 140 -13.395397 6 C s 237 11.868769 10 C s 44 10.125013 2 C px 198 -7.933156 8 N s 101 7.388386 4 N s 233 6.922139 10 C s 136 5.015093 6 C s 15 4.974564 1 C px Vector 119 Occ=0.000000D+00 E= 7.535703D-01 MO Center= -2.1D-01, 1.6D-01, 1.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.690819 2 C s 43 15.955189 2 C s 68 -14.838191 3 C s 14 -10.528402 1 C s 40 8.173876 2 C px 103 -7.687898 4 N py 97 6.642246 4 N s 72 6.407332 3 C s 70 6.119212 3 C py 235 -6.097643 10 C py Vector 120 Occ=0.000000D+00 E= 7.721277D-01 MO Center= 4.9D-01, 1.4D-03, -3.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.125943 2 C pz 17 1.114736 1 C pz 201 -1.099020 8 N pz 240 1.018447 10 C pz 154 -1.001652 6 C dyz 295 -0.845222 13 H s 305 0.845380 14 H s 251 -0.651189 10 C dyz 236 0.604205 10 C pz 57 0.509802 2 C dyz Vector 121 Occ=0.000000D+00 E= 7.890665D-01 MO Center= 2.7D-01, 1.2D+00, -1.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 2.049754 4 N pz 100 -1.129638 4 N pz 75 -1.055824 3 C pz 42 1.018995 2 C pz 71 -0.971887 3 C pz 143 -0.909234 6 C pz 201 0.852313 8 N pz 13 -0.725544 1 C pz 236 -0.689325 10 C pz 96 0.649875 4 N pz Vector 122 Occ=0.000000D+00 E= 8.003624D-01 MO Center= 3.9D-01, 5.1D-01, -2.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 15.343094 8 N s 101 -12.178910 4 N s 68 9.423510 3 C s 103 9.089889 4 N py 14 -8.806174 1 C s 43 7.808086 2 C s 97 7.295852 4 N s 119 -5.932496 5 H s 199 -5.949105 8 N px 233 -5.580361 10 C s Vector 123 Occ=0.000000D+00 E= 8.152771D-01 MO Center= 1.9D-01, -3.3D-01, -3.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 1.445008 8 N pz 201 -1.388450 8 N pz 14 -1.280185 1 C s 43 1.159876 2 C s 101 0.947815 4 N s 10 0.935309 1 C s 240 0.784813 10 C pz 97 -0.740829 4 N s 193 -0.707085 8 N pz 39 -0.699765 2 C s Vector 124 Occ=0.000000D+00 E= 8.187700D-01 MO Center= -1.2D-01, 6.5D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.604406 1 C s 43 -15.091165 2 C s 10 -10.208068 1 C s 39 9.660020 2 C s 101 -9.163529 4 N s 44 8.210172 2 C px 237 7.399623 10 C s 97 7.254250 4 N s 169 5.961969 7 O s 40 -5.754623 2 C px Vector 125 Occ=0.000000D+00 E= 8.400682D-01 MO Center= -1.4D+00, 2.3D-01, 9.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.789637 10 C dxz 84 0.773645 3 C dxz 42 0.767068 2 C pz 86 0.600971 3 C dyz 152 0.595119 6 C dxz 101 -0.547452 4 N s 310 -0.497392 14 H py 300 0.480136 13 H py 97 0.444623 4 N s 291 -0.443227 12 H pz Vector 126 Occ=0.000000D+00 E= 8.459801D-01 MO Center= -3.4D-01, 1.6D-01, 2.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.285634 2 C s 233 -9.755751 10 C s 14 8.287303 1 C s 140 -6.665792 6 C s 10 -6.381817 1 C s 73 4.342866 3 C px 97 4.238044 4 N s 200 3.467881 8 N py 194 3.375781 8 N s 169 -3.238651 7 O s Vector 127 Occ=0.000000D+00 E= 8.687401D-01 MO Center= -2.0D-01, 6.7D-01, 1.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 7.436668 3 C px 41 6.184927 2 C py 234 -6.169113 10 C px 138 -5.922309 6 C py 10 -5.415382 1 C s 198 -5.274891 8 N s 39 5.112998 2 C s 97 -4.938329 4 N s 98 4.674951 4 N px 101 4.234742 4 N s Vector 128 Occ=0.000000D+00 E= 8.966558D-01 MO Center= -8.8D-01, 2.6D-01, 2.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.047225 8 N s 152 0.874982 6 C dxz 10 -0.866975 1 C s 100 -0.852585 4 N pz 104 0.692526 4 N pz 14 0.567408 1 C s 97 -0.569348 4 N s 249 0.564812 10 C dxz 291 0.543524 12 H pz 84 0.532081 3 C dxz Vector 129 Occ=0.000000D+00 E= 9.035209D-01 MO Center= 1.3D-01, -1.0D-01, 1.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.226052 8 N s 97 -8.353620 4 N s 10 -7.941423 1 C s 266 -6.294201 11 O s 235 -5.839187 10 C py 262 -5.531731 11 O s 39 5.396847 2 C s 233 4.480927 10 C s 138 4.375524 6 C py 234 -4.382863 10 C px Vector 130 Occ=0.000000D+00 E= 9.208131D-01 MO Center= -4.4D-01, -3.1D-02, 2.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.545828 8 N s 14 5.198756 1 C s 233 -4.496436 10 C s 138 4.394516 6 C py 40 4.306894 2 C px 237 3.729432 10 C s 43 -3.456232 2 C s 199 3.073847 8 N px 234 -2.992465 10 C px 262 2.916399 11 O s Vector 131 Occ=0.000000D+00 E= 9.467217D-01 MO Center= 1.7D-01, -2.3D-01, -1.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.231526 1 C s 43 -13.618978 2 C s 194 12.327179 8 N s 39 -9.667303 2 C s 234 -8.443334 10 C px 136 -7.695198 6 C s 137 7.669171 6 C px 44 7.216779 2 C px 140 -7.098699 6 C s 10 7.057204 1 C s Vector 132 Occ=0.000000D+00 E= 9.771104D-01 MO Center= -1.2D+00, 4.6D-01, 8.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.876603 2 C pz 71 -1.386182 3 C pz 86 1.282714 3 C dyz 100 0.974316 4 N pz 236 -0.861704 10 C pz 13 -0.735819 1 C pz 197 0.703738 8 N pz 299 -0.507901 13 H px 303 -0.494943 14 H s 293 0.492070 13 H s Vector 133 Occ=0.000000D+00 E= 1.001219D+00 MO Center= 1.2D-03, 1.7D-01, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 2.029856 8 N pz 71 1.364682 3 C pz 154 1.277828 6 C dyz 100 -1.079890 4 N pz 68 1.000751 3 C s 249 -0.987256 10 C dxz 13 0.897847 1 C pz 28 -0.887059 1 C dyz 97 -0.804268 4 N s 42 -0.767192 2 C pz Vector 134 Occ=0.000000D+00 E= 1.006983D+00 MO Center= -4.9D-01, 7.1D-01, 3.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.149632 3 C s 97 -11.211175 4 N s 40 -9.723962 2 C px 39 -6.863861 2 C s 70 -5.264647 3 C py 43 4.919438 2 C s 234 4.931031 10 C px 233 4.787454 10 C s 41 -4.633666 2 C py 14 -4.145521 1 C s Vector 135 Occ=0.000000D+00 E= 1.025174D+00 MO Center= -6.5D-01, 2.2D-01, 4.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 9.482458 10 C s 10 -8.020319 1 C s 41 6.794528 2 C py 40 -5.463473 2 C px 69 5.390648 3 C px 136 5.244746 6 C s 97 -4.517866 4 N s 235 3.670673 10 C py 234 -3.217485 10 C px 68 3.015874 3 C s Vector 136 Occ=0.000000D+00 E= 1.048872D+00 MO Center= -1.3D+00, -2.7D-01, 5.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 10.003831 2 C px 10 9.403676 1 C s 233 -8.618739 10 C s 194 7.163415 8 N s 68 -6.284229 3 C s 235 -5.196128 10 C py 70 3.891796 3 C py 169 3.854617 7 O s 262 -3.820186 11 O s 234 -3.536533 10 C px Vector 137 Occ=0.000000D+00 E= 1.051919D+00 MO Center= -8.7D-01, -1.4D-01, 9.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -1.847735 10 C dyz 40 1.836044 2 C px 10 1.757874 1 C s 233 -1.474621 10 C s 42 1.382307 2 C pz 194 1.316962 8 N s 236 -1.090865 10 C pz 68 -0.968882 3 C s 240 -0.897870 10 C pz 269 0.845404 11 O pz Vector 138 Occ=0.000000D+00 E= 1.058159D+00 MO Center= 7.4D-01, -1.1D-01, -5.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.349398 1 C pz 168 1.337106 7 O pz 100 -1.314312 4 N pz 172 -1.058009 7 O pz 152 -0.962246 6 C dxz 265 0.961269 11 O pz 28 -0.751805 1 C dyz 269 -0.716777 11 O pz 303 0.709454 14 H s 71 0.703095 3 C pz Vector 139 Occ=0.000000D+00 E= 1.071117D+00 MO Center= 1.9D+00, -4.8D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.207377 7 O s 266 6.202465 11 O s 136 5.950997 6 C s 140 -5.914716 6 C s 141 4.897169 6 C px 238 4.844954 10 C px 235 4.555644 10 C py 68 4.509490 3 C s 39 -4.429922 2 C s 194 -3.685814 8 N s Vector 140 Occ=0.000000D+00 E= 1.101594D+00 MO Center= -9.3D-01, -3.0D-01, 5.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.531650 3 C s 233 5.323399 10 C s 194 -4.694798 8 N s 70 -4.294005 3 C py 40 -3.564556 2 C px 43 3.077668 2 C s 41 -2.869387 2 C py 239 -2.866963 10 C py 234 2.765973 10 C px 97 -2.664705 4 N s Vector 141 Occ=0.000000D+00 E= 1.108111D+00 MO Center= -3.7D-01, -1.1D-01, 2.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.860224 1 C pz 293 -1.278646 13 H s 303 1.279501 14 H s 240 1.258662 10 C pz 28 -1.223875 1 C dyz 168 -1.098542 7 O pz 265 1.094574 11 O pz 143 -1.051500 6 C pz 172 1.053133 7 O pz 269 -1.007804 11 O pz Vector 142 Occ=0.000000D+00 E= 1.114781D+00 MO Center= 8.1D-01, 1.4D-02, -6.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 14.047438 10 C s 39 -8.166714 2 C s 235 6.389761 10 C py 40 -5.422254 2 C px 41 5.306550 2 C py 10 -4.845394 1 C s 198 -3.957187 8 N s 194 -3.827674 8 N s 196 -3.791294 8 N py 136 3.387944 6 C s Vector 143 Occ=0.000000D+00 E= 1.118311D+00 MO Center= 7.7D-01, -5.0D-01, -5.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 10.057812 6 C s 97 -7.664543 4 N s 137 -6.764200 6 C px 266 -6.503927 11 O s 165 6.074459 7 O s 194 -5.466140 8 N s 39 -5.375229 2 C s 43 5.249837 2 C s 233 4.878764 10 C s 14 -3.290165 1 C s Vector 144 Occ=0.000000D+00 E= 1.127763D+00 MO Center= 3.0D-02, 7.8D-01, 1.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.721050 4 N pz 84 -1.236774 3 C dxz 26 -1.085350 1 C dxz 13 -0.957400 1 C pz 168 0.901445 7 O pz 42 0.874075 2 C pz 126 -0.796456 5 H pz 139 -0.791451 6 C pz 304 -0.767336 14 H s 294 0.746774 13 H s Vector 145 Occ=0.000000D+00 E= 1.136591D+00 MO Center= -8.7D-01, -1.5D-01, 6.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 7.732752 10 C s 43 -6.840475 2 C s 68 -6.305446 3 C s 238 -5.249284 10 C px 70 5.030792 3 C py 14 4.992773 1 C s 41 4.906583 2 C py 140 3.989815 6 C s 235 3.911218 10 C py 196 -3.882237 8 N py Vector 146 Occ=0.000000D+00 E= 1.168290D+00 MO Center= -8.1D-02, -1.6D-02, -1.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.705999 2 C s 233 -3.273601 10 C s 43 3.036377 2 C s 194 2.997643 8 N s 136 -2.467230 6 C s 13 2.136047 1 C pz 262 1.722870 11 O s 46 1.649894 2 C pz 14 -1.602862 1 C s 240 -1.519020 10 C pz Vector 147 Occ=0.000000D+00 E= 1.169422D+00 MO Center= 8.9D-01, -1.8D-01, -5.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.118513 2 C s 43 7.551342 2 C s 233 -6.968532 10 C s 194 6.798610 8 N s 136 -5.786874 6 C s 262 4.311937 11 O s 14 -4.281146 1 C s 142 -3.357041 6 C py 40 3.132569 2 C px 237 -3.131931 10 C s Vector 148 Occ=0.000000D+00 E= 1.185037D+00 MO Center= -4.5D-01, -6.7D-01, 4.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.175236 1 C pz 197 -1.853085 8 N pz 42 -1.619588 2 C pz 236 1.313642 10 C pz 17 -1.267960 1 C pz 293 -1.209672 13 H s 303 1.209899 14 H s 265 -1.161219 11 O pz 139 1.034131 6 C pz 28 -1.015431 1 C dyz Vector 149 Occ=0.000000D+00 E= 1.190616D+00 MO Center= -4.4D-01, 4.7D-01, 2.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.799720 1 C s 43 -17.130719 2 C s 136 -12.337188 6 C s 39 10.674139 2 C s 97 9.981770 4 N s 233 -8.168875 10 C s 165 7.855114 7 O s 237 7.555232 10 C s 194 7.377075 8 N s 10 7.115405 1 C s Vector 150 Occ=0.000000D+00 E= 1.219318D+00 MO Center= -9.0D-01, -2.9D-01, 6.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -23.587863 2 C s 14 22.447009 1 C s 237 11.266321 10 C s 44 10.648053 2 C px 10 10.140992 1 C s 39 8.922446 2 C s 233 -8.584083 10 C s 136 7.415617 6 C s 235 -5.703227 10 C py 72 -5.144660 3 C s Vector 151 Occ=0.000000D+00 E= 1.229207D+00 MO Center= -7.8D-01, 4.4D-02, 4.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 21.240322 10 C s 41 10.837648 2 C py 14 10.361635 1 C s 43 -8.991846 2 C s 97 -8.702674 4 N s 39 -8.590836 2 C s 235 8.171678 10 C py 136 7.611501 6 C s 194 -6.129328 8 N s 69 5.811197 3 C px Vector 152 Occ=0.000000D+00 E= 1.239012D+00 MO Center= -1.0D+00, 2.9D-01, 9.7D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.394631 2 C s 14 -3.938701 1 C s 39 3.515451 2 C s 44 -2.384092 2 C px 237 -2.123570 10 C s 10 -2.029598 1 C s 136 -1.952950 6 C s 68 -1.902388 3 C s 41 1.686426 2 C py 70 1.683780 3 C py Vector 153 Occ=0.000000D+00 E= 1.241891D+00 MO Center= -5.3D-01, 3.6D-01, 1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.575408 2 C s 14 -18.380155 1 C s 39 17.013095 2 C s 136 -11.003913 6 C s 44 -10.011894 2 C px 237 -9.621153 10 C s 68 -7.562141 3 C s 70 7.154214 3 C py 233 -7.017924 10 C s 10 -6.841073 1 C s Vector 154 Occ=0.000000D+00 E= 1.261212D+00 MO Center= -1.3D+00, 2.8D-01, 8.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.363457 4 N s 39 -5.425864 2 C s 233 4.886159 10 C s 43 4.803601 2 C s 41 4.777228 2 C py 14 -4.736072 1 C s 136 -3.911328 6 C s 12 -3.202949 1 C py 234 -3.202346 10 C px 262 3.109945 11 O s Vector 155 Occ=0.000000D+00 E= 1.284752D+00 MO Center= -6.4D-01, -3.7D-02, 4.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.108039 2 C s 136 -7.923247 6 C s 262 -6.903720 11 O s 43 5.803795 2 C s 68 -5.830491 3 C s 233 5.782865 10 C s 98 5.535176 4 N px 238 5.107190 10 C px 140 -5.036599 6 C s 97 -4.977963 4 N s Vector 156 Occ=0.000000D+00 E= 1.287527D+00 MO Center= -5.0D-01, 9.0D-01, 5.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 32.000794 3 C s 39 -12.981731 2 C s 70 -9.977408 3 C py 194 -9.430967 8 N s 40 -8.864264 2 C px 41 -8.638066 2 C py 101 -8.558644 4 N s 97 -7.489121 4 N s 98 6.242370 4 N px 234 5.783729 10 C px Vector 157 Occ=0.000000D+00 E= 1.306007D+00 MO Center= -9.7D-01, -8.8D-02, 6.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.208282 1 C pz 55 1.584066 2 C dxz 57 -1.251872 2 C dyz 304 1.101472 14 H s 294 -1.011465 13 H s 210 0.901167 8 N dxz 251 -0.743698 10 C dyz 39 -0.714104 2 C s 86 0.695226 3 C dyz 291 -0.695771 12 H pz Vector 158 Occ=0.000000D+00 E= 1.315519D+00 MO Center= -6.7D-01, -2.9D-01, 4.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.053517 2 C s 233 11.303965 10 C s 136 -9.785258 6 C s 194 7.502913 8 N s 68 -6.705547 3 C s 43 5.011510 2 C s 235 -4.931051 10 C py 196 4.571586 8 N py 262 -4.569740 11 O s 14 -4.136838 1 C s Vector 159 Occ=0.000000D+00 E= 1.347662D+00 MO Center= -4.1D-01, 3.4D-01, 3.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.395174 2 C s 233 10.266456 10 C s 39 -6.813517 2 C s 68 -6.686369 3 C s 165 6.321461 7 O s 41 5.961084 2 C py 136 -5.941798 6 C s 137 -5.726290 6 C px 14 -5.236936 1 C s 44 -4.555306 2 C px Vector 160 Occ=0.000000D+00 E= 1.355847D+00 MO Center= 5.7D-02, 2.7D-01, -3.2D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.674661 2 C s 138 -5.703975 6 C py 41 5.542094 2 C py 69 5.113447 3 C px 99 -5.061130 4 N py 98 4.270644 4 N px 43 4.038251 2 C s 199 -3.961479 8 N px 70 3.785253 3 C py 137 3.676446 6 C px Vector 161 Occ=0.000000D+00 E= 1.374018D+00 MO Center= -1.5D-01, -1.1D-01, 6.5D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.089723 1 C dyz 212 -1.276246 8 N dyz 26 -1.144343 1 C dxz 46 -1.015071 2 C pz 17 0.912275 1 C pz 210 -0.906912 8 N dxz 291 -0.811904 12 H pz 240 0.653677 10 C pz 262 0.629583 11 O s 235 0.618212 10 C py Vector 162 Occ=0.000000D+00 E= 1.386968D+00 MO Center= -4.1D-01, 4.3D-01, 2.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 10.710887 10 C s 136 8.867712 6 C s 262 7.748057 11 O s 235 7.432979 10 C py 43 -6.102580 2 C s 68 -5.718783 3 C s 41 5.009866 2 C py 165 -4.483594 7 O s 40 -4.279406 2 C px 137 3.831606 6 C px Vector 163 Occ=0.000000D+00 E= 1.412980D+00 MO Center= 4.2D-01, 9.4D-01, -1.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.623628 3 C s 233 -8.418834 10 C s 119 -6.089280 5 H s 195 -5.694550 8 N px 102 5.560508 4 N px 39 4.139450 2 C s 136 4.098410 6 C s 234 -4.060134 10 C px 138 -3.579744 6 C py 199 -3.505777 8 N px Vector 164 Occ=0.000000D+00 E= 1.419524D+00 MO Center= -3.6D-01, -3.1D-01, 2.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 10.505418 6 C s 39 7.995288 2 C s 43 -7.850525 2 C s 68 -7.799845 3 C s 14 4.967456 1 C s 216 -4.921143 9 H s 235 -4.562153 10 C py 137 -4.425561 6 C px 262 -4.414611 11 O s 44 4.314810 2 C px Vector 165 Occ=0.000000D+00 E= 1.433418D+00 MO Center= -1.9D+00, -6.0D-02, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -2.676963 1 C dyz 13 2.540048 1 C pz 293 -2.510208 13 H s 303 2.514856 14 H s 9 1.717417 1 C pz 304 1.718859 14 H s 294 -1.646289 13 H s 301 1.428538 13 H pz 311 1.372325 14 H pz 305 -1.046672 14 H s Vector 166 Occ=0.000000D+00 E= 1.456928D+00 MO Center= 1.9D-02, 1.0D-01, 2.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 13.747286 6 C s 40 11.028330 2 C px 235 -8.235163 10 C py 97 7.491102 4 N s 233 7.002542 10 C s 266 -6.186111 11 O s 140 5.997246 6 C s 39 5.825858 2 C s 194 5.677315 8 N s 262 -5.599855 11 O s Vector 167 Occ=0.000000D+00 E= 1.462218D+00 MO Center= -4.5D-01, 1.1D-01, 3.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.662618 2 C s 40 4.815887 2 C px 14 -4.709917 1 C s 216 -4.415063 9 H s 97 4.184015 4 N s 45 -3.901059 2 C py 198 3.698809 8 N s 314 -3.320059 15 H s 233 3.263726 10 C s 68 3.095346 3 C s Vector 168 Occ=0.000000D+00 E= 1.472292D+00 MO Center= -1.2D+00, 4.6D-02, 7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 19.322561 3 C s 39 -8.806967 2 C s 101 -7.534864 4 N s 97 -6.410381 4 N s 136 4.652243 6 C s 70 -4.574553 3 C py 10 4.413811 1 C s 41 -4.032179 2 C py 233 3.973002 10 C s 98 3.729287 4 N px Vector 169 Occ=0.000000D+00 E= 1.482406D+00 MO Center= -3.0D-01, 4.1D-01, 2.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.088052 1 C dxz 57 1.839251 2 C dyz 84 1.753679 3 C dxz 28 -1.608179 1 C dyz 55 1.424988 2 C dxz 113 1.372550 4 N dxz 86 1.302566 3 C dyz 291 0.728346 12 H pz 100 -0.656090 4 N pz 183 -0.607399 7 O dyz Vector 170 Occ=0.000000D+00 E= 1.496403D+00 MO Center= -1.9D-01, -1.1D-01, 9.1D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.367564 1 C dyz 293 1.999265 13 H s 303 -1.965914 14 H s 13 -1.588577 1 C pz 57 -1.322028 2 C dyz 210 -1.205933 8 N dxz 26 1.092896 1 C dxz 212 1.091115 8 N dyz 251 -1.082673 10 C dyz 295 -1.047017 13 H s Vector 171 Occ=0.000000D+00 E= 1.501355D+00 MO Center= -4.3D-01, 9.1D-01, 3.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.582168 2 C s 68 -8.752606 3 C s 10 7.321040 1 C s 70 6.939524 3 C py 14 6.564223 1 C s 43 -6.578370 2 C s 136 -6.496591 6 C s 103 -6.310814 4 N py 74 6.174437 3 C py 41 5.687482 2 C py Vector 172 Occ=0.000000D+00 E= 1.517314D+00 MO Center= -1.0D+00, 1.1D-01, 5.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 12.932007 10 C s 10 12.835229 1 C s 39 -9.379944 2 C s 198 -8.991902 8 N s 68 6.412727 3 C s 14 6.280951 1 C s 194 -6.186970 8 N s 237 5.152819 10 C s 234 4.915538 10 C px 195 4.861724 8 N px Vector 173 Occ=0.000000D+00 E= 1.520813D+00 MO Center= -6.5D-02, -1.3D-01, -4.4D-04, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -17.897430 3 C s 39 17.330455 2 C s 97 10.141991 4 N s 101 9.644620 4 N s 40 7.888458 2 C px 198 -6.949238 8 N s 138 -6.462627 6 C py 70 6.278046 3 C py 195 -5.010582 8 N px 99 -4.476122 4 N py Vector 174 Occ=0.000000D+00 E= 1.523686D+00 MO Center= 8.9D-02, 3.8D-01, 3.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.344433 1 C dxz 303 -1.772485 14 H s 293 1.673610 13 H s 115 1.424745 4 N dyz 13 -1.401865 1 C pz 84 -1.269283 3 C dxz 212 -1.264440 8 N dyz 152 -1.151682 6 C dxz 28 1.128448 1 C dyz 294 1.080830 13 H s Vector 175 Occ=0.000000D+00 E= 1.534233D+00 MO Center= 3.6D-01, 4.6D-01, -3.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 15.104151 6 C s 137 -12.276474 6 C px 165 10.507971 7 O s 194 -9.824264 8 N s 97 -8.610529 4 N s 39 8.249010 2 C s 198 -7.107363 8 N s 101 -6.806156 4 N s 10 -5.597082 1 C s 195 5.618684 8 N px Vector 176 Occ=0.000000D+00 E= 1.572567D+00 MO Center= -2.2D-01, 4.7D-01, 2.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 8.434457 10 C s 98 8.374115 4 N px 69 7.678702 3 C px 41 7.627003 2 C py 235 6.115007 10 C py 138 -5.428975 6 C py 14 -4.743285 1 C s 40 -4.247968 2 C px 140 4.127008 6 C s 99 -3.950493 4 N py Vector 177 Occ=0.000000D+00 E= 1.603199D+00 MO Center= -1.2D+00, 6.9D-01, 8.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.347846 8 N s 234 -6.041995 10 C px 98 -5.739379 4 N px 40 5.573906 2 C px 41 5.537931 2 C py 262 -4.855085 11 O s 64 -3.909559 3 C s 140 -3.827410 6 C s 195 -3.680968 8 N px 82 -3.659628 3 C dxx Vector 178 Occ=0.000000D+00 E= 1.624546D+00 MO Center= -1.1D+00, 6.6D-02, 7.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -12.871548 10 C s 39 12.221108 2 C s 68 -9.999864 3 C s 235 -9.195047 10 C py 40 8.875769 2 C px 262 -7.426339 11 O s 14 -7.122911 1 C s 198 4.890827 8 N s 43 4.798697 2 C s 229 4.340634 10 C s Vector 179 Occ=0.000000D+00 E= 1.626158D+00 MO Center= -4.4D-01, 5.7D-01, 4.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.818353 1 C dxz 55 2.730256 2 C dxz 86 1.992357 3 C dyz 39 -1.581728 2 C s 84 -1.341220 3 C dxz 233 1.310336 10 C s 115 -1.241231 4 N dyz 113 -1.164191 4 N dxz 68 1.132616 3 C s 293 1.056723 13 H s Vector 180 Occ=0.000000D+00 E= 1.640287D+00 MO Center= -1.0D+00, 7.1D-03, 5.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.420064 2 C s 68 -14.300202 3 C s 233 -13.264864 10 C s 235 -10.293483 10 C py 40 9.980816 2 C px 194 9.402686 8 N s 262 -9.047199 11 O s 234 -6.646751 10 C px 6 6.466515 1 C s 70 6.392660 3 C py Vector 181 Occ=0.000000D+00 E= 1.682597D+00 MO Center= -5.1D-01, 3.5D-01, 3.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.904574 1 C s 43 -11.645356 2 C s 237 6.886755 10 C s 140 -6.160260 6 C s 99 5.947070 4 N py 39 5.197962 2 C s 137 -5.024144 6 C px 40 4.506768 2 C px 6 4.254713 1 C s 44 4.172522 2 C px Vector 182 Occ=0.000000D+00 E= 1.735000D+00 MO Center= 1.4D+00, 3.4D-01, -9.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.274833 6 C s 194 -7.812187 8 N s 137 -7.455449 6 C px 97 -6.945693 4 N s 68 6.863637 3 C s 99 6.443879 4 N py 196 -5.810398 8 N py 233 4.625225 10 C s 198 -4.566187 8 N s 140 4.301681 6 C s Vector 183 Occ=0.000000D+00 E= 1.760203D+00 MO Center= 5.0D-01, -7.0D-01, -4.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 -1.361976 10 C dxz 154 1.318484 6 C dyz 278 1.155167 11 O dxz 57 1.119976 2 C dyz 183 -1.098776 7 O dyz 251 0.886698 10 C dyz 197 0.834205 8 N pz 115 0.768517 4 N dyz 55 -0.679911 2 C dxz 100 -0.621342 4 N pz Vector 184 Occ=0.000000D+00 E= 1.776757D+00 MO Center= -5.9D-01, -8.1D-01, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.391565 1 C s 39 -7.059952 2 C s 137 4.515073 6 C px 233 -4.330198 10 C s 41 -4.035264 2 C py 195 -3.799979 8 N px 136 -3.445966 6 C s 69 -3.403989 3 C px 165 -3.268373 7 O s 97 3.197768 4 N s Vector 185 Occ=0.000000D+00 E= 1.791076D+00 MO Center= 1.8D-01, -7.2D-02, -1.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -8.916796 10 C s 39 8.762045 2 C s 196 6.755539 8 N py 235 -5.883752 10 C py 98 4.954272 4 N px 215 4.585679 9 H s 14 -4.193047 1 C s 216 4.082727 9 H s 64 4.043748 3 C s 43 3.705954 2 C s Vector 186 Occ=0.000000D+00 E= 1.833604D+00 MO Center= 2.2D-01, -1.8D-01, -1.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 234 6.910040 10 C px 195 6.254616 8 N px 41 -6.114177 2 C py 138 5.839912 6 C py 14 -5.238088 1 C s 43 5.142779 2 C s 196 4.370931 8 N py 233 -3.783904 10 C s 69 -3.746504 3 C px 98 -3.729487 4 N px Vector 187 Occ=0.000000D+00 E= 1.850246D+00 MO Center= 4.9D-01, -2.0D-01, -3.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.219485 8 N s 97 -5.527736 4 N s 43 -4.907050 2 C s 14 4.282314 1 C s 216 -2.684220 9 H s 200 -2.588264 8 N py 233 -2.272086 10 C s 213 -1.973721 8 N dzz 56 -1.945217 2 C dyy 101 1.895145 4 N s Vector 188 Occ=0.000000D+00 E= 1.939725D+00 MO Center= -7.0D-01, 7.2D-01, 5.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.406475 8 N s 10 6.415596 1 C s 41 4.838341 2 C py 14 4.647570 1 C s 97 -3.894986 4 N s 82 -3.837934 3 C dxx 56 3.743355 2 C dyy 69 3.499488 3 C px 43 -3.322439 2 C s 54 -3.326386 2 C dxy Vector 189 Occ=0.000000D+00 E= 1.976807D+00 MO Center= 7.6D-01, -2.2D-01, -5.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 2.164199 6 C dyz 249 1.944997 10 C dxz 57 -1.786274 2 C dyz 210 1.699514 8 N dxz 113 -1.452464 4 N dxz 84 -1.377694 3 C dxz 183 -1.068145 7 O dyz 212 0.883856 8 N dyz 86 -0.728714 3 C dyz 278 -0.689575 11 O dxz Vector 190 Occ=0.000000D+00 E= 2.013683D+00 MO Center= 7.4D-01, 5.9D-01, -4.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.009856 4 N s 194 9.447341 8 N s 68 -7.201963 3 C s 233 -6.967979 10 C s 39 6.837639 2 C s 14 5.545296 1 C s 136 -4.953772 6 C s 43 -4.523948 2 C s 137 4.338443 6 C px 101 -4.044311 4 N s Vector 191 Occ=0.000000D+00 E= 2.042077D+00 MO Center= 3.2D-01, 2.1D-01, -1.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.194291 8 N s 14 8.636767 1 C s 43 -7.799535 2 C s 198 -5.114629 8 N s 97 -5.084705 4 N s 237 4.181146 10 C s 101 3.942183 4 N s 138 3.055785 6 C py 44 2.912472 2 C px 41 -2.782402 2 C py Vector 192 Occ=0.000000D+00 E= 2.071250D+00 MO Center= 1.5D+00, -6.1D-02, -1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.462318 8 N s 97 5.020079 4 N s 68 -3.716644 3 C s 136 -2.712559 6 C s 40 2.659292 2 C px 39 2.590323 2 C s 152 2.356780 6 C dxz 137 1.989060 6 C px 181 1.866146 7 O dxz 233 -1.812629 10 C s Vector 193 Occ=0.000000D+00 E= 2.072413D+00 MO Center= 1.7D-01, 1.8D-01, 1.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 20.274330 8 N s 97 18.155331 4 N s 68 -13.659786 3 C s 136 -9.878547 6 C s 40 9.802952 2 C px 39 9.554008 2 C s 137 7.205201 6 C px 233 -6.719352 10 C s 70 6.355727 3 C py 235 -5.888176 10 C py Vector 194 Occ=0.000000D+00 E= 2.112263D+00 MO Center= -2.0D-01, -1.1D+00, 3.2D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 2.609552 10 C dyz 280 1.758549 11 O dyz 55 -1.611514 2 C dxz 152 -1.444945 6 C dxz 26 -1.391123 1 C dxz 265 1.234645 11 O pz 212 -1.164254 8 N dyz 249 1.104045 10 C dxz 181 -0.911080 7 O dxz 278 0.873459 11 O dxz Vector 195 Occ=0.000000D+00 E= 2.142144D+00 MO Center= 2.2D-01, 9.0D-01, -2.2D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.295766 4 N s 198 -6.574087 8 N s 68 -6.292475 3 C s 97 -5.819407 4 N s 233 5.824027 10 C s 83 -5.330781 3 C dxy 313 -4.292427 15 H s 118 3.862559 5 H s 112 -3.755870 4 N dxy 41 3.277762 2 C py Vector 196 Occ=0.000000D+00 E= 2.290135D+00 MO Center= 8.8D-01, 5.8D-02, -5.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.893396 2 C s 136 -5.661395 6 C s 215 5.336887 9 H s 118 4.939687 5 H s 194 4.781866 8 N s 14 -4.330343 1 C s 211 -4.156197 8 N dyy 137 4.061485 6 C px 101 3.970311 4 N s 150 3.651585 6 C dxx Vector 197 Occ=0.000000D+00 E= 2.329707D+00 MO Center= -1.1D-02, -5.6D-01, -5.2D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.527988 9 H s 248 6.038623 10 C dxy 137 4.241786 6 C px 209 4.262202 8 N dxy 165 -3.771117 7 O s 53 -3.673273 2 C dxx 195 -3.560175 8 N px 56 3.234537 2 C dyy 198 2.820219 8 N s 140 -2.713313 6 C s Vector 198 Occ=0.000000D+00 E= 2.353085D+00 MO Center= 6.4D-01, -4.4D-02, -4.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.377470 8 N s 233 -5.567301 10 C s 118 -4.629355 5 H s 190 -4.225901 8 N s 208 -3.902581 8 N dxx 313 3.217791 15 H s 211 -3.198964 8 N dyy 40 3.072631 2 C px 83 2.825570 3 C dxy 213 -2.808904 8 N dzz Vector 199 Occ=0.000000D+00 E= 2.409026D+00 MO Center= 4.9D-01, 4.2D-01, -2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.391285 5 H s 64 4.224203 3 C s 85 3.915586 3 C dyy 111 -3.628640 4 N dxx 313 -3.303910 15 H s 68 -3.240485 3 C s 114 -3.138114 4 N dyy 39 3.043379 2 C s 93 -3.043113 4 N s 53 -2.976080 2 C dxx Vector 200 Occ=0.000000D+00 E= 2.560522D+00 MO Center= -2.3D+00, 1.8D-01, 1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -2.344919 14 H s 293 2.329753 13 H s 13 -1.500379 1 C pz 17 1.208057 1 C pz 292 -0.942148 13 H s 302 0.936336 14 H s 295 -0.926692 13 H s 305 0.910357 14 H s 9 -0.702597 1 C pz 301 -0.609356 13 H pz Vector 201 Occ=0.000000D+00 E= 2.581566D+00 MO Center= 5.6D-01, -5.6D-01, -4.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.515553 7 O s 39 6.337563 2 C s 43 -4.700358 2 C s 14 4.354021 1 C s 262 -4.155553 11 O s 68 -3.574396 3 C s 166 -3.380921 7 O px 250 3.220329 10 C dyy 194 3.075422 8 N s 137 -2.849827 6 C px Vector 202 Occ=0.000000D+00 E= 2.599806D+00 MO Center= 1.3D-01, -8.7D-01, -1.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 8.185243 11 O s 235 4.150071 10 C py 264 4.055105 11 O py 151 -3.007126 6 C dxy 229 -2.705565 10 C s 43 -2.668410 2 C s 247 -2.660148 10 C dxx 248 -2.539907 10 C dxy 266 2.409732 11 O s 234 2.317531 10 C px Vector 203 Occ=0.000000D+00 E= 2.624421D+00 MO Center= 9.0D-01, -2.9D-01, -6.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 7.740577 11 O s 165 -6.296446 7 O s 235 5.791867 10 C py 194 -3.965241 8 N s 137 3.845652 6 C px 40 -3.492543 2 C px 43 -3.484362 2 C s 151 3.304132 6 C dxy 39 -3.167440 2 C s 264 3.133047 11 O py Vector 204 Occ=0.000000D+00 E= 2.701868D+00 MO Center= 1.1D+00, -4.3D-01, -8.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.399559 7 O s 14 -7.778463 1 C s 43 6.261833 2 C s 262 5.289057 11 O s 194 -4.665790 8 N s 132 -4.501626 6 C s 137 -4.513145 6 C px 166 -4.495277 7 O px 44 -3.596800 2 C px 237 -3.602597 10 C s Vector 205 Occ=0.000000D+00 E= 2.734547D+00 MO Center= -1.7D-01, 9.4D-02, 1.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.217577 2 C pz 38 0.995877 2 C pz 135 0.927202 6 C pz 26 -0.882859 1 C dxz 232 0.834674 10 C pz 34 -0.771745 2 C pz 293 -0.716527 13 H s 303 0.707524 14 H s 131 -0.696818 6 C pz 240 -0.694271 10 C pz Vector 206 Occ=0.000000D+00 E= 2.786983D+00 MO Center= -2.3D+00, 4.8D-01, 1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.518052 8 N s 283 -4.265902 12 H s 262 4.092455 11 O s 39 -3.415268 2 C s 97 3.367911 4 N s 165 -3.073788 7 O s 12 2.829870 1 C py 238 2.767325 10 C px 233 -2.753118 10 C s 43 2.650863 2 C s Vector 207 Occ=0.000000D+00 E= 2.835707D+00 MO Center= 3.1D-01, 6.6D-01, -1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 1.351738 6 C pz 293 1.143618 13 H s 67 -1.106553 3 C pz 303 -1.102484 14 H s 131 -0.882468 6 C pz 13 -0.850784 1 C pz 63 0.787022 3 C pz 139 -0.634096 6 C pz 181 0.599674 7 O dxz 113 -0.524046 4 N dxz Vector 208 Occ=0.000000D+00 E= 2.906405D+00 MO Center= -6.8D-01, -5.1D-01, 3.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 1.575140 10 C pz 303 -1.421096 14 H s 293 1.395538 13 H s 13 -1.241521 1 C pz 228 -1.025085 10 C pz 236 -0.827992 10 C pz 42 0.725120 2 C pz 57 0.659631 2 C dyz 135 -0.662184 6 C pz 9 -0.634880 1 C pz Vector 209 Occ=0.000000D+00 E= 2.954831D+00 MO Center= -4.7D-01, 5.8D-01, 3.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.445253 2 C pz 86 0.970508 3 C dyz 67 -0.950263 3 C pz 34 -0.937022 2 C pz 135 -0.771046 6 C pz 63 0.634845 3 C pz 251 -0.574495 10 C dyz 139 0.548372 6 C pz 42 -0.507071 2 C pz 71 0.489042 3 C pz Vector 210 Occ=0.000000D+00 E= 2.974213D+00 MO Center= -7.9D-01, 4.4D-01, 5.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.808763 1 C s 43 -4.847248 2 C s 140 -3.525436 6 C s 313 -3.451002 15 H s 198 -3.184688 8 N s 266 3.075159 11 O s 165 -2.996136 7 O s 136 -2.819581 6 C s 237 2.832436 10 C s 97 2.703228 4 N s Vector 211 Occ=0.000000D+00 E= 3.039170D+00 MO Center= 3.5D-01, 1.3D-01, -2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 3.742261 8 N s 215 3.689175 9 H s 118 -3.376668 5 H s 68 -3.299753 3 C s 196 3.132223 8 N py 97 2.766511 4 N s 313 -2.299004 15 H s 101 -2.280928 4 N s 266 -2.285850 11 O s 99 2.214267 4 N py Vector 212 Occ=0.000000D+00 E= 3.083200D+00 MO Center= -9.9D-02, 7.5D-01, 1.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.945817 2 C s 68 -8.456341 3 C s 70 5.196074 3 C py 262 -5.029334 11 O s 40 4.866507 2 C px 101 4.719408 4 N s 97 4.368137 4 N s 99 -4.368574 4 N py 14 -4.162651 1 C s 233 -4.117837 10 C s Vector 213 Occ=0.000000D+00 E= 3.111219D+00 MO Center= -6.0D-01, -2.5D-01, 3.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.405738 7 O s 283 3.308710 12 H s 215 2.881237 9 H s 198 2.834323 8 N s 6 -2.780240 1 C s 10 -2.744819 1 C s 196 2.754714 8 N py 68 2.679971 3 C s 303 2.364276 14 H s 293 2.315678 13 H s Vector 214 Occ=0.000000D+00 E= 3.137175D+00 MO Center= -1.4D+00, 1.1D-01, 9.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 293 1.493733 13 H s 303 -1.319523 14 H s 13 -0.975487 1 C pz 28 0.947533 1 C dyz 243 -0.782270 10 C dxz 80 0.744269 3 C dyz 22 -0.697593 1 C dyz 51 -0.554300 2 C dyz 9 -0.544500 1 C pz 148 -0.495189 6 C dyz Vector 215 Occ=0.000000D+00 E= 3.177716D+00 MO Center= -1.3D+00, 3.5D-01, 8.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 293 1.427191 13 H s 26 1.407361 1 C dxz 303 -1.345806 14 H s 13 -1.098109 1 C pz 20 -0.870293 1 C dxz 28 0.873010 1 C dyz 80 -0.785044 3 C dyz 9 -0.714919 1 C pz 17 0.622610 1 C pz 49 0.587096 2 C dxz Vector 216 Occ=0.000000D+00 E= 3.186810D+00 MO Center= 1.2D+00, 1.1D-01, -7.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.984365 7 O s 97 -3.380116 4 N s 137 -3.031584 6 C px 68 2.824172 3 C s 233 2.737801 10 C s 101 -2.583287 4 N s 99 2.525963 4 N py 169 -2.455908 7 O s 195 2.213752 8 N px 184 -2.159165 7 O dzz Vector 217 Occ=0.000000D+00 E= 3.205682D+00 MO Center= -1.4D+00, 3.1D-01, 9.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.465662 3 C s 14 3.545600 1 C s 64 -3.308384 3 C s 233 2.944033 10 C s 85 -2.423754 3 C dyy 313 2.391489 15 H s 6 -2.298575 1 C s 43 -2.207682 2 C s 303 2.152115 14 H s 293 2.128421 13 H s Vector 218 Occ=0.000000D+00 E= 3.230141D+00 MO Center= 3.1D-01, 2.4D-01, -2.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.362567 7 O s 68 -4.480059 3 C s 43 4.171929 2 C s 39 3.618186 2 C s 137 -3.364220 6 C px 70 2.765449 3 C py 194 -2.668263 8 N s 140 -2.584548 6 C s 238 2.550985 10 C px 14 -1.857391 1 C s Vector 219 Occ=0.000000D+00 E= 3.231554D+00 MO Center= -3.0D-01, 2.1D-01, 3.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.294731 7 O s 148 1.058553 6 C dyz 28 0.789893 1 C dyz 78 -0.725736 3 C dxz 26 0.693398 1 C dxz 39 0.690143 2 C s 68 -0.688246 3 C s 245 -0.644501 10 C dyz 43 0.630795 2 C s 20 -0.622882 1 C dxz Vector 220 Occ=0.000000D+00 E= 3.252823D+00 MO Center= -7.6D-01, -4.1D-01, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 10.562067 11 O s 235 3.201023 10 C py 43 -2.935079 2 C s 194 -2.550509 8 N s 196 -2.497915 8 N py 14 2.481691 1 C s 136 2.481374 6 C s 266 -2.213192 11 O s 281 -2.114558 11 O dzz 279 -2.035290 11 O dyy Vector 221 Occ=0.000000D+00 E= 3.289083D+00 MO Center= 7.4D-01, 3.1D-01, -4.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 1.411898 6 C dyz 154 -1.215737 6 C dyz 146 -0.652273 6 C dxz 51 -0.619492 2 C dyz 78 0.491751 3 C dxz 84 -0.476718 3 C dxz 245 0.475520 10 C dyz 86 -0.406390 3 C dyz 100 0.403149 4 N pz 57 0.397491 2 C dyz Vector 222 Occ=0.000000D+00 E= 3.317016D+00 MO Center= -3.6D-01, 5.2D-01, 3.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.475266 2 C s 262 -4.475770 11 O s 68 4.265446 3 C s 14 4.110196 1 C s 101 -2.933864 4 N s 233 2.132797 10 C s 266 1.660278 11 O s 40 -1.543155 2 C px 82 -1.550009 3 C dxx 98 1.462823 4 N px Vector 223 Occ=0.000000D+00 E= 3.334400D+00 MO Center= -5.4D-01, 7.4D-01, 4.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.646579 2 C s 136 -3.626342 6 C s 313 -3.443813 15 H s 97 3.150553 4 N s 10 -3.050607 1 C s 85 2.683216 3 C dyy 53 -2.468108 2 C dxx 233 -2.300599 10 C s 99 -2.204273 4 N py 35 -1.975220 2 C s Vector 224 Occ=0.000000D+00 E= 3.341664D+00 MO Center= -1.4D+00, -1.2D-02, 9.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 7.094522 2 C px 262 -6.888993 11 O s 39 5.616208 2 C s 10 5.248430 1 C s 235 -4.931835 10 C py 165 3.745891 7 O s 14 2.703107 1 C s 233 -2.667919 10 C s 293 -2.672288 13 H s 303 -2.599857 14 H s Vector 225 Occ=0.000000D+00 E= 3.362872D+00 MO Center= 6.3D-01, 2.7D-01, -3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 1.547085 6 C dxz 152 -1.066371 6 C dxz 78 0.660879 3 C dxz 49 0.507486 2 C dxz 245 0.492096 10 C dyz 57 0.464789 2 C dyz 243 0.459805 10 C dxz 9 -0.453490 1 C pz 251 -0.420439 10 C dyz 303 -0.384218 14 H s Vector 226 Occ=0.000000D+00 E= 3.376181D+00 MO Center= -6.2D-01, -7.1D-02, 4.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 1.537214 10 C dyz 78 -1.019580 3 C dxz 251 -1.020334 10 C dyz 84 0.891658 3 C dxz 46 -0.420387 2 C pz 42 0.360178 2 C pz 154 0.361734 6 C dyz 26 0.355954 1 C dxz 86 -0.346877 3 C dyz 100 -0.326634 4 N pz Vector 227 Occ=0.000000D+00 E= 3.403436D+00 MO Center= -3.9D-01, -2.3D-01, 2.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 -1.682456 10 C dxz 243 1.568967 10 C dxz 80 0.939488 3 C dyz 42 -0.804306 2 C pz 154 0.655168 6 C dyz 86 -0.574290 3 C dyz 197 0.575389 8 N pz 55 0.475064 2 C dxz 148 -0.453031 6 C dyz 57 0.446728 2 C dyz Vector 228 Occ=0.000000D+00 E= 3.431591D+00 MO Center= 6.2D-02, -3.9D-01, -7.0D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 6.962314 10 C s 10 -5.736768 1 C s 40 -5.755655 2 C px 41 4.811977 2 C py 235 4.722148 10 C py 69 4.149640 3 C px 43 3.314493 2 C s 14 -3.104580 1 C s 195 -2.584761 8 N px 39 -2.516644 2 C s Vector 229 Occ=0.000000D+00 E= 3.438209D+00 MO Center= -9.6D-01, 5.4D-01, 7.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 4.390031 4 N px 39 3.957965 2 C s 69 3.044374 3 C px 97 -3.056837 4 N s 233 -2.332669 10 C s 234 -2.158335 10 C px 138 -2.120883 6 C py 195 -2.010752 8 N px 313 -2.019712 15 H s 64 1.757585 3 C s Vector 230 Occ=0.000000D+00 E= 3.482901D+00 MO Center= -1.6D+00, 4.9D-01, 1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.075263 3 C s 10 -8.051684 1 C s 40 -6.494462 2 C px 43 5.683878 2 C s 14 -4.791591 1 C s 11 -3.958627 1 C px 41 -3.924547 2 C py 70 -3.666035 3 C py 44 -3.179257 2 C px 237 -3.035065 10 C s Vector 231 Occ=0.000000D+00 E= 3.500540D+00 MO Center= -2.0D+00, 1.2D-01, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.668818 1 C dxz 9 -1.367586 1 C pz 42 -0.984643 2 C pz 22 0.946635 1 C dyz 20 -0.900422 1 C dxz 28 -0.731066 1 C dyz 80 0.618379 3 C dyz 251 0.607617 10 C dyz 5 0.594792 1 C pz 303 -0.593316 14 H s Vector 232 Occ=0.000000D+00 E= 3.558061D+00 MO Center= -4.7D-02, 5.5D-04, 1.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.301691 4 N s 40 3.904788 2 C px 39 3.765453 2 C s 43 3.634739 2 C s 198 -3.298326 8 N s 70 3.227789 3 C py 138 -3.243286 6 C py 151 2.869852 6 C dxy 99 -2.783592 4 N py 10 2.755825 1 C s Vector 233 Occ=0.000000D+00 E= 3.568955D+00 MO Center= -1.8D+00, 3.7D-01, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 2.475418 14 H s 13 2.366499 1 C pz 9 2.278775 1 C pz 28 -2.170909 1 C dyz 293 -2.175676 13 H s 55 1.390308 2 C dxz 136 1.052539 6 C s 5 -0.880505 1 C pz 233 0.880453 10 C s 84 -0.812945 3 C dxz Vector 234 Occ=0.000000D+00 E= 3.570073D+00 MO Center= 7.2D-02, 7.6D-01, 8.0D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 4.453347 6 C s 233 3.064975 10 C s 68 2.262162 3 C s 138 1.852846 6 C py 132 -1.783005 6 C s 153 -1.656881 6 C dyy 14 -1.635719 1 C s 101 -1.629154 4 N s 229 -1.550879 10 C s 99 1.541039 4 N py Vector 235 Occ=0.000000D+00 E= 3.593951D+00 MO Center= -2.3D-01, 6.7D-02, 1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 8.818203 10 C s 235 6.884424 10 C py 41 6.395417 2 C py 262 5.323932 11 O s 40 -4.946777 2 C px 43 -3.950425 2 C s 10 -3.785699 1 C s 136 3.580345 6 C s 165 -3.415501 7 O s 196 -3.401317 8 N py Vector 236 Occ=0.000000D+00 E= 3.623296D+00 MO Center= -1.3D+00, 1.4D-01, 6.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 2.586034 14 H s 9 2.058040 1 C pz 293 -1.818196 13 H s 28 -1.640917 1 C dyz 26 -1.418619 1 C dxz 55 -1.418192 2 C dxz 13 1.386459 1 C pz 49 1.304943 2 C dxz 14 -1.231633 1 C s 10 -1.151655 1 C s Vector 237 Occ=0.000000D+00 E= 3.625175D+00 MO Center= -1.4D+00, 3.2D-02, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.854797 1 C s 43 -5.518999 2 C s 10 5.013928 1 C s 39 -3.783382 2 C s 194 3.393819 8 N s 40 2.935325 2 C px 11 2.859156 1 C px 262 -2.732977 11 O s 237 2.675691 10 C s 234 -2.614910 10 C px Vector 238 Occ=0.000000D+00 E= 3.646081D+00 MO Center= 2.7D-01, 8.7D-01, -8.3D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.444361 2 C dyz 28 -1.080185 1 C dyz 51 -1.032190 2 C dyz 96 -0.688988 4 N pz 123 -0.678551 5 H pz 55 0.639513 2 C dxz 84 0.588151 3 C dxz 92 0.556188 4 N pz 249 -0.522845 10 C dxz 13 0.508838 1 C pz Vector 239 Occ=0.000000D+00 E= 3.677713D+00 MO Center= -2.2D-02, 1.7D-01, 2.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 6.009952 10 C s 68 -5.974416 3 C s 43 5.584788 2 C s 39 4.876110 2 C s 136 -4.890832 6 C s 14 -3.874358 1 C s 41 3.765364 2 C py 195 3.333759 8 N px 70 3.232831 3 C py 194 3.001912 8 N s Vector 240 Occ=0.000000D+00 E= 3.703229D+00 MO Center= -1.2D-01, -6.9D-02, 7.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.852726 2 C dyz 28 -1.303651 1 C dyz 51 -1.163746 2 C dyz 84 0.882792 3 C dxz 251 0.705553 10 C dyz 293 -0.681566 13 H s 303 0.680938 14 H s 193 -0.646625 8 N pz 9 0.627108 1 C pz 86 0.620253 3 C dyz Vector 241 Occ=0.000000D+00 E= 3.714045D+00 MO Center= -3.1D-02, 2.4D-01, 5.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 6.765029 6 C s 97 -6.045016 4 N s 99 4.470504 4 N py 137 -3.814117 6 C px 101 -3.424224 4 N s 262 -3.435513 11 O s 313 2.920893 15 H s 35 2.373603 2 C s 64 -2.374687 3 C s 68 2.356238 3 C s Vector 242 Occ=0.000000D+00 E= 3.756771D+00 MO Center= 1.1D-01, 3.6D-01, -4.7D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 4.055933 6 C s 196 -3.810826 8 N py 97 -3.588179 4 N s 198 -3.476078 8 N s 215 -2.940225 9 H s 137 -2.765370 6 C px 194 -2.643473 8 N s 248 2.382045 10 C dxy 283 -2.106857 12 H s 165 1.766313 7 O s Vector 243 Occ=0.000000D+00 E= 3.779518D+00 MO Center= -1.2D+00, 5.6D-01, 8.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.437148 2 C s 165 4.615539 7 O s 40 4.269859 2 C px 39 4.064535 2 C s 14 -3.834457 1 C s 313 -3.337139 15 H s 194 -3.195664 8 N s 137 -3.063753 6 C px 70 2.779529 3 C py 98 2.762306 4 N px Vector 244 Occ=0.000000D+00 E= 3.811533D+00 MO Center= -2.3D+00, 3.0D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.989287 2 C dxz 288 0.699415 12 H pz 26 0.651948 1 C dxz 307 0.529528 14 H py 297 -0.503311 13 H py 49 -0.495898 2 C dxz 291 -0.473094 12 H pz 310 -0.468746 14 H py 300 0.453338 13 H py 249 -0.447334 10 C dxz Vector 245 Occ=0.000000D+00 E= 3.818024D+00 MO Center= -4.7D-01, 4.7D-01, 3.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.878019 2 C s 68 -6.897822 3 C s 233 -4.051103 10 C s 195 -3.558032 8 N px 194 2.917890 8 N s 40 2.818578 2 C px 235 -2.646302 10 C py 70 2.590845 3 C py 98 -2.369192 4 N px 56 2.206176 2 C dyy Vector 246 Occ=0.000000D+00 E= 3.819276D+00 MO Center= -6.6D-01, 3.2D-01, 5.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.590361 2 C s 68 -2.067720 3 C s 55 -1.729056 2 C dxz 233 -1.121761 10 C s 195 -1.002065 8 N px 194 0.987900 8 N s 26 -0.963237 1 C dxz 86 -0.882540 3 C dyz 49 0.868084 2 C dxz 40 0.850574 2 C px Vector 247 Occ=0.000000D+00 E= 3.846440D+00 MO Center= -8.6D-01, 1.1D-03, 6.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 4.710280 10 C s 54 -3.779009 2 C dxy 194 -3.757471 8 N s 198 -3.772925 8 N s 234 3.403842 10 C px 40 -3.359277 2 C px 41 -3.314950 2 C py 64 3.164008 3 C s 39 -2.965089 2 C s 85 2.799031 3 C dyy Vector 248 Occ=0.000000D+00 E= 3.905660D+00 MO Center= 2.5D-01, -2.5D-01, -2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.053308 8 N s 97 7.678140 4 N s 40 7.311657 2 C px 233 -7.141174 10 C s 235 -6.894293 10 C py 39 6.747021 2 C s 262 -5.681486 11 O s 137 5.595958 6 C px 10 5.450248 1 C s 68 -5.180472 3 C s Vector 249 Occ=0.000000D+00 E= 3.945493D+00 MO Center= -1.8D+00, 9.4D-01, 7.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 0.770096 15 H pz 321 -0.640536 15 H pz 136 -0.616376 6 C s 26 0.579457 1 C dxz 68 -0.555919 3 C s 306 -0.551386 14 H px 80 -0.539604 3 C dyz 9 -0.505812 1 C pz 165 0.501823 7 O s 296 0.497385 13 H px Vector 250 Occ=0.000000D+00 E= 3.946764D+00 MO Center= -7.5D-01, 2.7D-01, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 3.751765 6 C s 68 3.497913 3 C s 101 -2.543650 4 N s 234 2.443487 10 C px 165 -2.371518 7 O s 82 -2.341186 3 C dxx 56 2.317201 2 C dyy 153 -2.151825 6 C dyy 43 1.916420 2 C s 53 -1.858229 2 C dxx Vector 251 Occ=0.000000D+00 E= 3.974055D+00 MO Center= -4.9D-01, 1.5D-01, 3.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.115474 2 C s 233 -3.669345 10 C s 97 3.245131 4 N s 198 3.213238 8 N s 68 -3.172174 3 C s 136 -2.691394 6 C s 98 -2.342621 4 N px 194 2.314964 8 N s 83 -2.083092 3 C dxy 140 -1.963789 6 C s Vector 252 Occ=0.000000D+00 E= 3.991661D+00 MO Center= 1.4D-02, 4.5D-01, 2.2D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.825156 8 N pz 193 -0.750097 8 N pz 96 0.663929 4 N pz 318 0.629644 15 H pz 189 0.582451 8 N pz 321 -0.583537 15 H pz 220 0.556794 9 H pz 100 -0.513839 4 N pz 92 -0.501091 4 N pz 86 0.466888 3 C dyz Vector 253 Occ=0.000000D+00 E= 4.010827D+00 MO Center= -7.9D-01, 6.9D-01, 5.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.009785 3 C dyz 57 0.911884 2 C dyz 55 0.803110 2 C dxz 28 -0.718551 1 C dyz 100 0.617061 4 N pz 193 0.569387 8 N pz 9 0.555389 1 C pz 80 -0.527399 3 C dyz 321 -0.517390 15 H pz 123 0.508046 5 H pz Vector 254 Occ=0.000000D+00 E= 4.017983D+00 MO Center= -1.5D+00, 3.5D-01, 1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.971625 2 C s 14 -2.378741 1 C s 233 -1.886734 10 C s 136 1.726442 6 C s 40 1.595568 2 C px 11 1.470014 1 C px 53 -1.303097 2 C dxx 7 1.278407 1 C px 119 -1.244240 5 H s 198 -1.211165 8 N s Vector 255 Occ=0.000000D+00 E= 4.035238D+00 MO Center= -3.8D-01, 6.7D-01, 3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -3.273240 10 C s 39 3.219392 2 C s 83 3.074832 3 C dxy 53 2.979345 2 C dxx 248 -2.938115 10 C dxy 56 -2.832345 2 C dyy 6 -2.407245 1 C s 313 2.072474 15 H s 101 2.003475 4 N s 165 1.843078 7 O s Vector 256 Occ=0.000000D+00 E= 4.074661D+00 MO Center= 7.0D-01, 4.4D-01, -4.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.211622 4 N pz 197 1.112625 8 N pz 96 -0.810301 4 N pz 139 -0.743746 6 C pz 193 -0.737217 8 N pz 152 0.684602 6 C dxz 71 -0.667512 3 C pz 123 0.656627 5 H pz 220 0.629446 9 H pz 92 0.602209 4 N pz Vector 257 Occ=0.000000D+00 E= 4.106021D+00 MO Center= -2.5D-01, -4.0D-02, 2.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -3.898308 2 C s 14 3.741473 1 C s 68 -3.111226 3 C s 195 2.996321 8 N px 39 2.657210 2 C s 83 2.149342 3 C dxy 237 2.037084 10 C s 138 1.974544 6 C py 313 1.919885 15 H s 142 1.804741 6 C py Vector 258 Occ=0.000000D+00 E= 4.121875D+00 MO Center= -2.7D+00, 5.9D-01, 2.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.005821 1 C pz 28 0.984517 1 C dyz 288 0.922971 12 H pz 291 -0.925403 12 H pz 9 -0.607875 1 C pz 22 -0.604114 1 C dyz 42 -0.572459 2 C pz 26 -0.531284 1 C dxz 20 0.525731 1 C dxz 100 -0.441806 4 N pz Vector 259 Occ=0.000000D+00 E= 4.143622D+00 MO Center= -2.5D-01, 1.4D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 3.682633 15 H s 233 3.478628 10 C s 85 -2.922302 3 C dyy 64 -2.342277 3 C s 119 1.988845 5 H s 200 -1.877580 8 N py 196 -1.758209 8 N py 216 -1.759065 9 H s 103 -1.661670 4 N py 136 1.666908 6 C s Vector 260 Occ=0.000000D+00 E= 4.185440D+00 MO Center= -2.2D+00, 1.4D-01, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.112006 2 C py 68 -3.572388 3 C s 70 2.723577 3 C py 39 2.651492 2 C s 54 1.780890 2 C dxy 262 -1.617280 11 O s 40 1.595125 2 C px 234 -1.591856 10 C px 12 -1.574355 1 C py 313 -1.519104 15 H s Vector 261 Occ=0.000000D+00 E= 4.193491D+00 MO Center= -1.9D+00, 6.2D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.198651 1 C s 43 -2.199600 2 C s 54 -1.993128 2 C dxy 82 -1.891825 3 C dxx 10 1.874500 1 C s 97 1.755262 4 N s 39 -1.734841 2 C s 56 1.587741 2 C dyy 140 -1.543071 6 C s 98 -1.486684 4 N px Vector 262 Occ=0.000000D+00 E= 4.232319D+00 MO Center= -4.3D-02, 7.8D-02, 3.1D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.336720 2 C s 233 -6.231618 10 C s 194 5.866235 8 N s 68 -5.241357 3 C s 97 4.994384 4 N s 40 3.259587 2 C px 150 -2.812019 6 C dxx 70 2.755360 3 C py 136 -2.715746 6 C s 248 -2.394633 10 C dxy Vector 263 Occ=0.000000D+00 E= 4.291062D+00 MO Center= -2.2D-01, 1.7D+00, 3.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.814706 2 C s 69 5.361738 3 C px 41 5.186705 2 C py 68 -4.564649 3 C s 97 -2.928234 4 N s 98 2.807535 4 N px 70 2.567213 3 C py 10 -2.396391 1 C s 102 2.073737 4 N px 233 2.019586 10 C s Vector 264 Occ=0.000000D+00 E= 4.363587D+00 MO Center= -2.0D+00, -9.0D-02, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.715111 3 C s 14 4.500273 1 C s 233 -4.478497 10 C s 43 -3.580134 2 C s 54 2.895259 2 C dxy 97 -2.833275 4 N s 10 2.782474 1 C s 41 -2.474199 2 C py 237 2.266231 10 C s 98 1.943425 4 N px Vector 265 Occ=0.000000D+00 E= 4.381899D+00 MO Center= 3.4D-01, 3.4D-01, -1.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.789549 2 C s 14 -4.432094 1 C s 39 -3.954697 2 C s 35 3.084398 2 C s 68 2.915084 3 C s 136 -2.646867 6 C s 194 2.584647 8 N s 196 2.567138 8 N py 137 2.485308 6 C px 150 -2.332223 6 C dxx Vector 266 Occ=0.000000D+00 E= 4.436806D+00 MO Center= -2.8D-01, 2.4D-01, 2.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 -4.408515 10 C dxy 53 4.187892 2 C dxx 83 3.836264 3 C dxy 56 -3.752335 2 C dyy 10 3.472768 1 C s 140 3.437019 6 C s 98 3.235737 4 N px 39 2.811663 2 C s 6 -2.760822 1 C s 14 -2.259589 1 C s Vector 267 Occ=0.000000D+00 E= 4.646674D+00 MO Center= -7.5D-01, 3.8D-01, 5.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.497754 3 C s 97 -4.793567 4 N s 40 -3.986706 2 C px 313 -3.433360 15 H s 10 -3.171885 1 C s 83 -3.123569 3 C dxy 262 3.103103 11 O s 39 -3.074407 2 C s 235 2.783120 10 C py 85 2.273643 3 C dyy Vector 268 Occ=0.000000D+00 E= 4.778181D+00 MO Center= -1.8D+00, 5.5D-01, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.695864 3 C s 53 -3.927072 2 C dxx 313 -3.803191 15 H s 10 -3.751584 1 C s 97 -3.412622 4 N s 85 3.167989 3 C dyy 83 -3.137379 3 C dxy 6 3.051287 1 C s 194 -2.744100 8 N s 40 -2.284981 2 C px Vector 269 Occ=0.000000D+00 E= 4.934628D+00 MO Center= 9.6D-01, 3.7D-01, -5.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.279413 4 N dxz 204 1.190775 8 N dxz 113 -1.016557 4 N dxz 210 -0.930117 8 N dxz 109 -0.716622 4 N dyz 206 0.604732 8 N dyz 115 0.552521 4 N dyz 212 -0.474020 8 N dyz 84 -0.348480 3 C dxz 168 -0.323941 7 O pz Vector 270 Occ=0.000000D+00 E= 4.961506D+00 MO Center= 1.1D+00, 1.7D-01, -6.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 5.878120 6 C s 97 -3.827219 4 N s 194 -2.665340 8 N s 43 -1.827417 2 C s 39 -1.672859 2 C s 132 -1.649972 6 C s 192 1.438107 8 N py 165 -1.288082 7 O s 95 -1.265878 4 N py 112 -1.194143 4 N dxy Vector 271 Occ=0.000000D+00 E= 4.978126D+00 MO Center= 9.8D-01, -8.6D-01, -7.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 1.438182 8 N dyz 212 -1.183039 8 N dyz 164 -0.730031 7 O pz 261 -0.668660 11 O pz 168 0.626398 7 O pz 265 0.617452 11 O pz 160 0.602710 7 O pz 251 0.566112 10 C dyz 257 0.550987 11 O pz 152 -0.543690 6 C dxz Vector 272 Occ=0.000000D+00 E= 4.996430D+00 MO Center= 1.0D+00, 9.8D-01, -5.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.587812 4 N dyz 115 -1.299060 4 N dyz 164 0.625956 7 O pz 107 0.604550 4 N dxz 168 -0.532608 7 O pz 86 0.528064 3 C dyz 160 -0.512928 7 O pz 206 0.504954 8 N dyz 113 -0.494743 4 N dxz 152 0.410511 6 C dxz Vector 273 Occ=0.000000D+00 E= 5.060882D+00 MO Center= -7.4D-01, -5.2D-01, 3.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 0.997451 8 N s 261 0.913096 11 O pz 107 0.835226 4 N dxz 113 -0.817947 4 N dxz 204 -0.802651 8 N dxz 210 0.754671 8 N dxz 257 -0.728136 11 O pz 9 0.693125 1 C pz 265 -0.640324 11 O pz 22 -0.605924 1 C dyz Vector 274 Occ=0.000000D+00 E= 5.062260D+00 MO Center= -7.7D-01, 1.1D+00, 6.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.841171 8 N s 40 2.481402 2 C px 233 -2.103399 10 C s 66 2.016847 3 C py 198 1.682324 8 N s 37 1.538408 2 C py 137 1.396581 6 C px 234 -1.372519 10 C px 36 1.343440 2 C px 64 -1.331591 3 C s Vector 275 Occ=0.000000D+00 E= 5.063414D+00 MO Center= -6.1D-01, -3.6D-01, 3.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.953025 1 C pz 164 0.884833 7 O pz 22 -0.818694 1 C dyz 160 -0.707854 7 O pz 261 -0.703357 11 O pz 20 -0.628619 1 C dxz 303 0.570173 14 H s 257 0.564120 11 O pz 168 -0.559422 7 O pz 293 -0.543069 13 H s Vector 276 Occ=0.000000D+00 E= 5.080109D+00 MO Center= 1.9D+00, 4.2D-01, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.367953 4 N s 138 -2.289726 6 C py 194 -1.760213 8 N s 40 1.311134 2 C px 43 1.214222 2 C s 64 -1.213021 3 C s 163 -1.216210 7 O py 99 -1.120686 4 N py 167 1.120913 7 O py 103 -1.061402 4 N py Vector 277 Occ=0.000000D+00 E= 5.092430D+00 MO Center= 1.2D-01, -1.4D-01, -1.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 1.208729 8 N dxz 210 -1.211801 8 N dxz 113 0.844151 4 N dxz 107 -0.829532 4 N dxz 154 -0.819797 6 C dyz 115 -0.720896 4 N dyz 109 0.715412 4 N dyz 9 0.679400 1 C pz 57 0.661016 2 C dyz 249 -0.650606 10 C dxz Vector 278 Occ=0.000000D+00 E= 5.118797D+00 MO Center= 6.9D-01, -1.3D-01, -4.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 212 -1.092856 8 N dyz 206 1.033824 8 N dyz 152 -0.837542 6 C dxz 115 0.823770 4 N dyz 107 -0.814834 4 N dxz 113 0.813093 4 N dxz 109 -0.752984 4 N dyz 164 0.725698 7 O pz 55 -0.694709 2 C dxz 261 0.681764 11 O pz Vector 279 Occ=0.000000D+00 E= 5.165144D+00 MO Center= -1.1D+00, -6.0D-01, 7.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.606960 8 N s 43 3.386039 2 C s 233 -2.812162 10 C s 14 -2.570302 1 C s 44 -2.070111 2 C px 54 2.012013 2 C dxy 237 -1.888973 10 C s 234 -1.749831 10 C px 39 -1.732726 2 C s 137 1.224055 6 C px Vector 280 Occ=0.000000D+00 E= 5.219968D+00 MO Center= -1.6D+00, -1.0D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.955471 8 N s 56 2.104201 2 C dyy 54 -1.459834 2 C dxy 248 1.459319 10 C dxy 53 -1.449064 2 C dxx 82 -1.245959 3 C dxx 234 -1.237894 10 C px 209 1.217884 8 N dxy 8 -1.211465 1 C py 247 -1.155112 10 C dxx Vector 281 Occ=0.000000D+00 E= 5.356652D+00 MO Center= 3.0D-01, 2.4D-01, -1.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.149597 3 C s 97 -2.908866 4 N s 54 2.410596 2 C dxy 209 2.067505 8 N dxy 14 1.793881 1 C s 39 -1.622637 2 C s 112 1.612460 4 N dxy 230 -1.526477 10 C px 101 -1.482315 4 N s 140 -1.435241 6 C s Vector 282 Occ=0.000000D+00 E= 5.389615D+00 MO Center= 6.9D-01, 6.3D-01, -3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.361325 1 C s 112 2.904711 4 N dxy 136 -2.396112 6 C s 68 -2.290578 3 C s 40 2.163812 2 C px 83 2.149504 3 C dxy 43 -1.992109 2 C s 140 -1.922298 6 C s 194 1.848010 8 N s 39 1.832977 2 C s Vector 283 Occ=0.000000D+00 E= 5.451401D+00 MO Center= 6.2D-01, 4.8D-01, -3.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.012354 4 N s 233 -3.542875 10 C s 14 -3.420830 1 C s 43 2.944361 2 C s 40 2.157334 2 C px 65 1.806522 3 C px 85 -1.790681 3 C dyy 94 1.628055 4 N px 235 -1.616902 10 C py 140 1.535513 6 C s Vector 284 Occ=0.000000D+00 E= 5.508295D+00 MO Center= 8.4D-01, 2.6D-01, -5.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.794392 3 C s 140 -2.105992 6 C s 111 1.996342 4 N dxx 82 -1.799684 3 C dxx 209 -1.750691 8 N dxy 64 -1.681786 3 C s 112 -1.509807 4 N dxy 119 -1.500654 5 H s 200 1.504786 8 N py 14 1.404173 1 C s Vector 285 Occ=0.000000D+00 E= 5.549460D+00 MO Center= 9.8D-01, -9.6D-02, -6.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.401588 4 N s 194 3.407793 8 N s 233 3.155225 10 C s 153 -2.800541 6 C dyy 14 2.623675 1 C s 43 -2.484395 2 C s 64 -2.269320 3 C s 229 -2.206499 10 C s 132 -2.028083 6 C s 208 1.962105 8 N dxx Vector 286 Occ=0.000000D+00 E= 5.608287D+00 MO Center= 6.1D-01, -1.2D-02, -4.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.244546 4 N s 198 3.777226 8 N s 101 -3.032809 4 N s 215 2.366399 9 H s 118 -2.182958 5 H s 194 -2.134418 8 N s 234 -2.102918 10 C px 54 2.021650 2 C dxy 85 -1.951644 3 C dyy 41 1.853368 2 C py Vector 287 Occ=0.000000D+00 E= 5.755988D+00 MO Center= 8.1D-01, 2.0D-02, -5.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 3.553791 6 C dxy 41 3.138596 2 C py 68 -3.082242 3 C s 138 -2.877866 6 C py 101 2.560470 4 N s 234 -2.559220 10 C px 195 -2.316462 8 N px 209 -2.160344 8 N dxy 233 2.107453 10 C s 248 -2.079337 10 C dxy Vector 288 Occ=0.000000D+00 E= 5.914419D+00 MO Center= 1.1D+00, 1.7D-01, -6.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.745912 4 N s 151 1.716627 6 C dxy 83 1.524666 3 C dxy 209 1.491401 8 N dxy 216 1.482125 9 H s 119 -1.421988 5 H s 194 -1.356084 8 N s 248 1.345914 10 C dxy 138 -1.321659 6 C py 112 1.224581 4 N dxy Vector 289 Occ=0.000000D+00 E= 6.039454D+00 MO Center= 9.1D-01, 3.1D-01, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 3.011469 3 C dxy 209 -2.948099 8 N dxy 112 2.762440 4 N dxy 248 -2.656613 10 C dxy 150 -1.971049 6 C dxx 53 1.893590 2 C dxx 313 1.817714 15 H s 153 1.791266 6 C dyy 56 -1.637203 2 C dyy 165 1.627439 7 O s Vector 290 Occ=0.000000D+00 E= 6.374409D+00 MO Center= 1.3D-01, -1.2D+00, -2.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.230026 8 N s 248 -2.848618 10 C dxy 39 2.765730 2 C s 40 2.558169 2 C px 150 -2.550790 6 C dxx 97 2.476489 4 N s 250 -2.446881 10 C dyy 231 2.042212 10 C py 260 1.906580 11 O py 68 -1.873046 3 C s Vector 291 Occ=0.000000D+00 E= 6.440146D+00 MO Center= 1.5D+00, -3.0D-01, -1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 2.826997 6 C px 150 2.554342 6 C dxx 97 -2.367698 4 N s 162 2.116733 7 O px 231 1.703249 10 C py 179 -1.593827 7 O dxx 132 1.491769 6 C s 43 1.391858 2 C s 166 1.239364 7 O px 260 1.196588 11 O py Vector 292 Occ=0.000000D+00 E= 6.803241D+00 MO Center= 1.1D+00, -8.0D-01, -8.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 1.443653 7 O dyz 272 -1.209100 11 O dxz 183 -0.762341 7 O dyz 278 0.635445 11 O dxz 274 0.527487 11 O dyz 154 0.407041 6 C dyz 249 -0.329561 10 C dxz 280 -0.277764 11 O dyz 197 0.206325 8 N pz 57 0.198030 2 C dyz Vector 293 Occ=0.000000D+00 E= 6.821553D+00 MO Center= 7.6D-01, -1.0D+00, -6.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 1.325515 7 O dyz 272 1.279235 11 O dxz 183 -0.719158 7 O dyz 278 -0.693051 11 O dxz 274 -0.651837 11 O dyz 154 0.461260 6 C dyz 249 0.441467 10 C dxz 57 -0.358421 2 C dyz 280 0.348904 11 O dyz 210 0.339780 8 N dxz Vector 294 Occ=0.000000D+00 E= 6.883095D+00 MO Center= 1.4D+00, -5.9D-01, -9.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.691526 2 C s 68 -1.049136 3 C s 10 -0.989446 1 C s 150 -0.975681 6 C dxx 165 0.854527 7 O s 176 0.800805 7 O dyy 153 0.785748 6 C dyy 235 -0.745037 10 C py 178 -0.733775 7 O dzz 140 -0.712459 6 C s Vector 295 Occ=0.000000D+00 E= 6.918862D+00 MO Center= 4.2D-01, -1.2D+00, -4.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 1.777654 10 C dxy 10 -1.363514 1 C s 43 1.310318 2 C s 209 1.293990 8 N dxy 14 -1.216803 1 C s 56 1.180298 2 C dyy 150 1.093105 6 C dxx 233 1.083972 10 C s 165 -0.988739 7 O s 153 -0.964151 6 C dyy Vector 296 Occ=0.000000D+00 E= 7.031276D+00 MO Center= 1.6D+00, -4.9D-01, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 1.638931 7 O dxz 181 -1.188719 7 O dxz 274 1.016534 11 O dyz 280 -0.736109 11 O dyz 152 -0.710164 6 C dxz 272 0.547469 11 O dxz 251 -0.450734 10 C dyz 168 0.411726 7 O pz 278 -0.392041 11 O dxz 265 -0.288779 11 O pz Vector 297 Occ=0.000000D+00 E= 7.049992D+00 MO Center= 2.5D-01, -1.3D+00, -3.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 274 1.512527 11 O dyz 175 -1.144321 7 O dxz 280 -1.115813 11 O dyz 181 0.848689 7 O dxz 251 -0.750320 10 C dyz 272 0.665312 11 O dxz 152 0.596512 6 C dxz 278 -0.494688 11 O dxz 55 0.460230 2 C dxz 265 -0.437976 11 O pz Vector 298 Occ=0.000000D+00 E= 7.301461D+00 MO Center= 1.3D+00, -6.4D-01, -9.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.115126 7 O s 151 2.019656 6 C dxy 262 1.739795 11 O s 194 1.604919 8 N s 250 -1.578597 10 C dyy 14 -1.413067 1 C s 174 -1.394403 7 O dxy 180 1.378551 7 O dxy 68 -1.184270 3 C s 271 -1.127816 11 O dxy Vector 299 Occ=0.000000D+00 E= 7.311659D+00 MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 2.890149 11 O s 165 2.570453 7 O s 151 -2.325870 6 C dxy 97 1.707637 4 N s 250 -1.627421 10 C dyy 174 1.391702 7 O dxy 180 -1.386973 7 O dxy 166 -1.316506 7 O px 153 -1.289972 6 C dyy 150 -1.282615 6 C dxx Vector 300 Occ=0.000000D+00 E= 7.322323D+00 MO Center= -4.7D-01, -1.8D+00, 1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 2.884800 11 O s 247 -2.080506 10 C dxx 39 1.938604 2 C s 248 -1.668116 10 C dxy 264 1.596141 11 O py 10 -1.546778 1 C s 43 -1.193385 2 C s 97 1.145871 4 N s 235 1.139561 10 C py 165 1.103667 7 O s Vector 301 Occ=0.000000D+00 E= 7.360065D+00 MO Center= 1.1D+00, -7.6D-01, -8.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.945747 7 O s 262 -5.742312 11 O s 39 4.782140 2 C s 235 -3.635211 10 C py 137 -2.795167 6 C px 166 -2.623447 7 O px 150 -2.496836 6 C dxx 250 2.247032 10 C dyy 68 -2.089376 3 C s 264 -2.084742 11 O py Vector 302 Occ=0.000000D+00 E= 8.662296D+00 MO Center= -8.4D-01, 7.3D-01, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 5.036340 2 C s 68 4.963607 3 C s 14 4.704816 1 C s 43 -4.535485 2 C s 64 4.185187 3 C s 39 3.864132 2 C s 237 2.375489 10 C s 52 -2.264485 2 C dzz 47 -2.249850 2 C dxx 50 -2.240025 2 C dyy Vector 303 Occ=0.000000D+00 E= 8.818616D+00 MO Center= 1.0D+00, 1.9D-02, -6.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.566013 6 C s 132 4.722060 6 C s 233 -3.210694 10 C s 229 -2.962335 10 C s 150 -2.764023 6 C dxx 144 -2.644629 6 C dxx 149 -2.618858 6 C dzz 147 -2.589555 6 C dyy 68 2.519541 3 C s 155 -2.448377 6 C dzz Vector 304 Occ=0.000000D+00 E= 8.834921D+00 MO Center= -2.2D+00, 8.5D-02, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.866231 1 C s 6 5.896168 1 C s 43 -4.137388 2 C s 14 4.104369 1 C s 136 -2.959222 6 C s 21 -2.912426 1 C dyy 23 -2.920504 1 C dzz 18 -2.873649 1 C dxx 233 -2.573079 10 C s 27 -2.465519 1 C dyy Vector 305 Occ=0.000000D+00 E= 8.848142D+00 MO Center= -2.8D-01, -1.6D-01, 1.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 6.191841 10 C s 136 5.230673 6 C s 43 -4.382718 2 C s 14 3.980923 1 C s 229 3.965411 10 C s 132 2.709659 6 C s 6 2.566789 1 C s 198 -2.506762 8 N s 10 2.484666 1 C s 68 -2.254678 3 C s Vector 306 Occ=0.000000D+00 E= 8.976937D+00 MO Center= -9.5D-01, 4.7D-01, 6.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.813114 2 C s 68 -6.659522 3 C s 233 -5.449623 10 C s 35 3.848929 2 C s 64 -3.263749 3 C s 10 -3.225598 1 C s 43 -2.649539 2 C s 52 -2.170529 2 C dzz 50 -2.140873 2 C dyy 47 -2.130035 2 C dxx Vector 307 Occ=0.000000D+00 E= 1.287629D+01 MO Center= 8.8D-01, 1.2D+00, -4.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.386958 4 N s 93 5.680941 4 N s 194 3.842764 8 N s 110 -3.087421 4 N dzz 111 -3.060266 4 N dxx 105 -3.019570 4 N dxx 108 -3.030823 4 N dyy 114 -3.008808 4 N dyy 116 -2.799154 4 N dzz 233 -2.499520 10 C s Vector 308 Occ=0.000000D+00 E= 1.289479D+01 MO Center= 8.9D-01, -6.1D-01, -6.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.402481 8 N s 190 5.738651 8 N s 207 -3.088156 8 N dzz 202 -3.032882 8 N dxx 205 -3.017250 8 N dyy 211 -3.028591 8 N dyy 208 -3.008001 8 N dxx 213 -2.793091 8 N dzz 93 -2.367570 4 N s 101 2.017837 4 N s Vector 309 Occ=0.000000D+00 E= 1.782771D+01 MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.629270 7 O s 161 7.293777 7 O s 173 -3.232442 7 O dxx 176 -3.217586 7 O dyy 178 -3.229866 7 O dzz 182 -2.818388 7 O dyy 184 -2.783716 7 O dzz 179 -2.679263 7 O dxx 43 2.589386 2 C s 137 -2.270863 6 C px Vector 310 Occ=0.000000D+00 E= 1.787645D+01 MO Center= -8.0D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 8.213450 11 O s 258 7.181501 11 O s 273 -3.239550 11 O dyy 270 -3.223077 11 O dxx 275 -3.227113 11 O dzz 235 2.904660 10 C py 276 -2.869379 11 O dxx 281 -2.869421 11 O dzz 279 -2.756305 11 O dyy 39 -2.645699 2 C s Vector 311 Occ=0.000000D+00 E= 3.547765D+01 MO Center= -9.2D-01, 5.4D-01, 6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -6.860504 2 C s 14 6.769542 1 C s 68 5.339554 3 C s 39 4.966660 2 C s 35 4.697360 2 C s 136 3.918830 6 C s 64 3.520284 3 C s 237 3.495454 10 C s 233 3.474783 10 C s 31 -3.371509 2 C s Vector 312 Occ=0.000000D+00 E= 3.564446D+01 MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.705716 1 C s 6 5.402624 1 C s 39 -4.918841 2 C s 2 -4.226829 1 C s 136 -4.089528 6 C s 14 3.025321 1 C s 27 -2.824322 1 C dyy 29 -2.633137 1 C dzz 21 -2.594874 1 C dyy 23 -2.607288 1 C dzz Vector 313 Occ=0.000000D+00 E= 3.598782D+01 MO Center= -5.3D-01, -1.6D-01, 3.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 7.136166 10 C s 229 4.377117 10 C s 68 -4.294831 3 C s 225 -3.701612 10 C s 64 -3.285735 3 C s 247 -2.938987 10 C dxx 14 2.820796 1 C s 250 -2.702936 10 C dyy 60 2.673293 3 C s 252 -2.559217 10 C dzz Vector 314 Occ=0.000000D+00 E= 3.599829D+01 MO Center= 7.3D-01, 2.8D-01, -4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 9.014607 6 C s 43 -4.792932 2 C s 132 4.180118 6 C s 128 -3.842386 6 C s 150 -3.123340 6 C dxx 153 -2.993946 6 C dyy 155 -2.870453 6 C dzz 14 2.802803 1 C s 6 2.534372 1 C s 149 -2.445998 6 C dzz Vector 315 Occ=0.000000D+00 E= 3.639007D+01 MO Center= -3.6D-01, 2.8D-01, 2.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.673304 2 C s 233 -6.517894 10 C s 68 -5.732081 3 C s 136 -4.865264 6 C s 35 3.725446 2 C s 31 -2.882066 2 C s 43 -2.818950 2 C s 64 -2.672659 3 C s 132 -2.489383 6 C s 14 2.335652 1 C s Vector 316 Occ=0.000000D+00 E= 5.152214D+01 MO Center= 8.9D-01, 5.0D-01, -5.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.118347 4 N s 194 7.075552 8 N s 89 -3.511817 4 N s 93 3.242644 4 N s 136 -3.203363 6 C s 68 -3.144096 3 C s 111 -2.961576 4 N dxx 114 -2.896499 4 N dyy 186 -2.869435 8 N s 233 -2.841353 10 C s Vector 317 Occ=0.000000D+00 E= 5.198378D+01 MO Center= 8.9D-01, 4.2D-02, -5.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.108126 8 N s 97 -5.307581 4 N s 186 -3.543446 8 N s 190 3.548644 8 N s 93 -3.203708 4 N s 89 2.897239 4 N s 101 2.838671 4 N s 208 -2.818515 8 N dxx 211 -2.772089 8 N dyy 198 -2.749952 8 N s Vector 318 Occ=0.000000D+00 E= 6.757200D+01 MO Center= 2.7D+00, 1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.791894 7 O s 161 5.005801 7 O s 157 -4.263329 7 O s 43 2.918341 2 C s 156 2.650811 7 O s 182 -2.602920 7 O dyy 184 -2.570934 7 O dzz 137 -2.525251 6 C px 179 -2.504540 7 O dxx 194 -2.383142 8 N s Vector 319 Occ=0.000000D+00 E= 6.779658D+01 MO Center= -8.3D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 8.477872 11 O s 258 4.916208 11 O s 254 -4.280914 11 O s 235 3.247924 10 C py 39 -3.056645 2 C s 276 -2.680712 11 O dxx 281 -2.675038 11 O dzz 253 2.654810 11 O s 279 -2.594593 11 O dyy 40 -2.348894 2 C px Final MO vectors ---------------- global array: alpha evecs[1:321,1:321], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00003 2 0.00002 -0.00007 -0.00004 0.00000 -0.00003 0.00004 3 0.00002 -0.00002 -0.00003 0.00002 -0.00007 0.00009 4 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00017 5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 6 0.00028 -0.00080 0.00368 0.00093 0.00294 0.00112 7 -0.00018 0.00022 0.00037 -0.00012 0.00050 -0.00125 8 -0.00007 0.00020 0.00013 -0.00008 0.00004 0.00065 9 0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00011 10 -0.00168 -0.00702 -0.00814 -0.00120 -0.00591 0.00839 11 -0.00063 -0.00219 -0.00168 -0.00084 -0.00024 0.00211 12 -0.00047 0.00080 0.00019 0.00052 0.00032 0.00204 13 0.00001 0.00015 0.00012 0.00007 0.00004 -0.00007 14 -0.00654 -0.00840 0.00591 0.01808 0.01415 0.01756 15 -0.00103 -0.00300 0.00199 0.00436 0.00198 0.00438 16 -0.00150 0.00119 -0.00078 -0.00087 0.00062 -0.00291 17 -0.00001 0.00026 -0.00016 -0.00033 -0.00008 -0.00039 18 0.00001 -0.00006 0.00006 -0.00003 -0.00002 -0.00009 19 0.00001 -0.00003 0.00006 -0.00010 -0.00000 0.00000 20 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00003 21 0.00002 -0.00009 0.00001 0.00002 -0.00001 0.00000 22 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 23 0.00002 -0.00012 -0.00003 -0.00000 -0.00002 0.00017 24 0.00009 -0.00058 0.00159 0.00019 0.00166 0.00042 25 -0.00005 -0.00043 -0.00046 0.00090 -0.00012 0.00266 26 0.00003 -0.00006 0.00006 0.00008 -0.00004 0.00007 27 0.00028 -0.00052 0.00205 0.00065 0.00167 0.00200 28 0.00000 0.00005 0.00003 -0.00005 0.00001 -0.00016 29 0.00034 -0.00090 0.00203 0.00061 0.00139 0.00070 30 0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00087 31 -0.00003 0.00002 0.00004 0.00007 0.00008 0.00076 32 0.00000 0.00002 0.00014 0.00015 0.00015 0.00009 33 0.00000 -0.00005 0.00010 -0.00013 0.00001 -0.00033 34 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 35 -0.00110 0.00123 -0.00430 -0.00312 -0.00707 0.00269 36 -0.00004 -0.00009 -0.00099 -0.00085 -0.00132 0.00008 37 0.00000 0.00007 -0.00096 0.00111 -0.00017 0.00105 38 0.00000 0.00001 0.00005 0.00007 0.00009 0.00001 39 0.00634 -0.01709 0.00741 0.01288 0.00791 -0.00766 40 0.00073 -0.01417 -0.00169 0.00590 -0.00156 0.00794 41 -0.00001 0.00140 -0.00260 0.00420 -0.00005 -0.00790 42 -0.00005 0.00097 0.00007 -0.00035 0.00010 -0.00064 43 0.01735 0.00382 -0.00235 -0.01379 -0.02328 -0.00897 44 -0.00409 -0.00188 0.00344 0.00796 0.01100 0.00330 45 -0.00164 -0.00009 0.00642 -0.00292 0.00518 -0.00240 46 0.00028 0.00008 -0.00013 -0.00054 -0.00068 -0.00022 47 -0.00009 0.00005 0.00002 -0.00009 0.00005 -0.00006 48 0.00001 -0.00000 -0.00014 0.00013 0.00001 0.00019 49 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 50 0.00002 0.00010 -0.00000 0.00004 0.00001 -0.00010 51 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 52 -0.00004 -0.00001 -0.00002 0.00004 0.00000 0.00010 53 0.00004 0.00043 -0.00336 -0.00044 -0.00414 0.00209 54 -0.00008 0.00044 -0.00095 0.00199 -0.00019 0.00629 55 -0.00010 0.00010 0.00024 -0.00007 0.00025 -0.00002 56 -0.00119 -0.00043 -0.00282 -0.00299 -0.00524 -0.00120 57 -0.00001 -0.00007 0.00003 -0.00017 -0.00006 -0.00047 58 -0.00071 0.00120 -0.00148 -0.00121 -0.00225 0.00128 59 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 60 -0.00003 0.00000 -0.00009 0.00004 -0.00002 -0.00001 61 -0.00006 0.00002 0.00027 0.00002 0.00012 -0.00004 62 -0.00000 0.00004 -0.00009 -0.00001 -0.00008 -0.00023 63 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 64 0.00165 0.00191 0.00721 0.00036 0.00371 -0.00053 65 0.00047 -0.00016 0.00051 0.00016 -0.00129 0.00055 66 0.00004 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0.00662 0.00000 0.00000 308 -0.00493 0.00000 0.00000 309 0.06900 0.00000 0.00000 310 0.00913 0.00000 0.00000 311 0.10298 0.00000 0.00000 312 0.00262 0.00000 0.00000 313 -0.04079 0.00000 0.00000 314 0.10710 0.00000 0.00000 315 0.07702 0.00000 0.00000 316 -0.00070 0.00000 0.00000 317 -0.00557 0.00000 0.00000 318 -0.00009 0.00000 0.00000 319 0.00144 0.00000 0.00000 320 0.05736 0.00000 0.00000 321 0.00076 0.00000 0.00000 center of mass -------------- x = 0.11101701 y = -0.05272973 z = -0.00791152 moments of inertia (a.u.) ------------------ 600.717580112688 -150.579560285660 80.566843243743 -150.579560285660 1252.903167310347 3.333639217864 80.566843243743 3.333639217864 1831.969040508124 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000 1 1 0 0 -0.939988 -0.469994 -0.469994 0.000000 1 0 1 0 2.425810 1.212905 1.212905 0.000000 1 0 0 1 0.092553 0.046276 0.046276 -0.000000 2 2 0 0 -48.105072 -364.879125 -364.879125 681.653178 2 1 1 0 -6.039347 -37.289683 -37.289683 68.540018 2 1 0 1 0.533134 22.356044 22.356044 -44.178954 2 0 2 0 -36.142732 -179.527436 -179.527436 322.912139 2 0 1 1 0.441074 0.681549 0.681549 -0.922023 2 0 0 2 -39.117570 -23.752152 -23.752152 8.386733 Task times cpu: 1814.3s wall: 1813.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C5H6N2O2-82199.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 33 is plotted max element 0.24160896198207965 Task times cpu: 1.6s wall: 1.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C5H6N2O2-82199.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 34 is plotted max element 0.23315829959569376 Task times cpu: 1.6s wall: 1.6s 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: 389 389 4.58e+05 1.69e+04 2.69e+05 0 0 7.40e+04 number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 2.04e+09 2.46e+08 1.23e+09 0.00e+00 0.00e+00 5.92e+05 bytes remote: 1.93e+07 4.73e+06 3.06e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 29675808 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 51 current total bytes 0 0 maximum total bytes 107016 39576984 maximum total K-bytes 108 39577 maximum total M-bytes 1 40 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 1817.5s wall: 1817.1s # MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME